vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.05.11 10:46:05
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = B2H8 (test-2)
PREC = Normal
ENCUT = 318.614
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.82 0.32
NPAR = 4
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 9.07, 18.13] = [ 23.01, 92.04] Ry
Optimized for a Real-space Cutoff 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.065 53.033 0.38E-03 0.70E-03 0.20E-06
0 8 9.065 34.740 0.38E-03 0.69E-03 0.20E-06
1 7 9.065 30.949 0.34E-03 0.21E-03 0.23E-06
1 7 9.065 19.518 0.31E-03 0.17E-03 0.22E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.89, 18.13] = [ 22.15, 92.03] Ry
Optimized for a Real-space Cutoff 1.59 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.893 19.460 0.14E-03 0.26E-03 0.66E-06
0 9 8.893 12.209 0.12E-03 0.25E-03 0.64E-06
1 8 8.893 4.559 0.37E-03 0.86E-03 0.67E-06
PAW_PBE B 06Sep2000 :
energy of atom 1 EATOM= -71.1703
kinetic energy error for atom= 0.0071 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0325 (will be added to EATOM!!)
POSCAR: B2H8 (test-2)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.379 0.526 0.425- 4 1.14 10 1.14 7 1.14 3 1.14 2 1.65
2 0.610 0.530 0.558- 8 1.14 6 1.14 5 1.14 9 1.14 1 1.65
3 0.227 0.536 0.544- 1 1.14
4 0.379 0.358 0.556- 1 1.14
5 0.621 0.509 0.825- 2 1.14
6 0.601 0.714 0.480- 2 1.14
7 0.369 0.506 0.158- 1 1.14
8 0.615 0.363 0.426- 2 1.14
9 0.762 0.546 0.440- 2 1.14
10 0.383 0.710 0.505- 1 1.14
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.2393100000
B/A-ratio = 1.3992937530
C/A-ratio = 1.5851636233
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -4.2393100000)
A2 = ( 0.0000000000, 5.9320400000, 0.0000000000)
A3 = ( 6.7200000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 168.9929
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
position of ions in fractional coordinates (direct lattice)
0.379064830 0.526040630 0.425408370
0.610348990 0.530083700 0.558019530
0.226792570 0.535971720 0.543692860
0.379429310 0.358103600 0.555960170
0.620632430 0.509453890 0.824991390
0.600803020 0.713716020 0.480019710
0.369372190 0.506120070 0.158274760
0.614828160 0.362762540 0.426149110
0.762244680 0.546111960 0.439828170
0.383302160 0.709598730 0.504856510
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074404762 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.056192024 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.078629148 0.000000000 0.000000000 0.333333333
Length of vectors
0.074404762 0.056192024 0.078629148
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.074405 0.000000 0.000000 1.000000
0.000000 0.056192 0.000000 2.000000
0.074405 0.056192 0.000000 2.000000
0.000000 0.000000 0.078629 2.000000
0.074405 0.000000 0.078629 2.000000
0.000000 0.056192 0.078629 2.000000
0.000000 -0.056192 0.078629 2.000000
0.074405 0.056192 0.078629 2.000000
0.074405 -0.056192 0.078629 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 16
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 16800
max r-space proj IRMAX = 1734 max aug-charges IRDMAX= 1750
dimension x,y,z NGX = 30 NGY = 28 NGZ = 20
dimension x,y,z NGXF= 60 NGYF= 56 NGZF= 40
support grid NGXF= 60 NGYF= 56 NGZF= 40
ions per type = 2 8
NGX,Y,Z is equivalent to a cutoff of 7.42, 7.85, 7.84 a.u.
NGXF,Y,Z is equivalent to a cutoff of 14.84, 15.69, 15.69 a.u.
SYSTEM = B2H8 (test-2)
POSCAR = B2H8 (test-2)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 318.6 eV 23.42 Ry 4.84 a.u. 9.78 8.63 6.17*2*pi/ulx,y,z
ENINI = 318.6 initial cutoff
ENAUG = 535.5 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.103E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 10.81 1.00
Ionic Valenz
ZVAL = 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 14.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.16E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.90 114.04
Fermi-wavevector in a.u.,A,eV,Ry = 0.713665 1.348632 6.929697 0.509318
Thomas-Fermi vector in A = 1.801363
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 9
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.07440476 0.00000000 0.00000000 0.056
0.00000000 0.05619202 0.00000000 0.111
0.07440476 0.05619202 0.00000000 0.111
0.00000000 0.00000000 0.07862915 0.111
0.07440476 0.00000000 0.07862915 0.111
0.00000000 0.05619202 0.07862915 0.111
0.00000000 -0.05619202 0.07862915 0.111
0.07440476 0.05619202 0.07862915 0.111
0.07440476 -0.05619202 0.07862915 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.50000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.37906483 0.52604063 0.42540837
0.61034899 0.53008370 0.55801953
0.22679257 0.53597172 0.54369286
0.37942931 0.35810360 0.55596017
0.62063243 0.50945389 0.82499139
0.60080302 0.71371602 0.48001971
0.36937219 0.50612007 0.15827476
0.61482816 0.36276254 0.42614911
0.76224468 0.54611196 0.43982817
0.38330216 0.70959873 0.50485651
position of ions in cartesian coordinates (Angst):
2.54731566 3.12049406 1.80343796
4.10154521 3.14447771 2.36561777
1.52404607 3.17940568 2.30488258
2.54976496 2.12428488 2.35688751
4.17064993 3.02210085 3.49739425
4.03739629 4.23379198 2.03495236
2.48218112 3.00232450 0.67097577
4.13164524 2.15192190 1.80657818
5.12228425 3.23955799 1.86456796
2.57579052 4.20936805 2.14024325
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2187
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 2196
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 2191
k-point 4 : 0.5000 0.3333 0.0000 plane waves: 2172
k-point 5 : 0.0000 0.0000 0.3333 plane waves: 2168
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 2202
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 2184
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 2184
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 2188
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 2188
maximum and minimum number of plane-waves per node : 2202 2168
maximum number of plane-waves: 2202
maximum index in each direction:
IXMAX= 9 IYMAX= 8 IZMAX= 6
IXMIN= -10 IYMIN= -8 IZMIN= -6
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 36410. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1042. kBytes
fftplans : 1258. kBytes
grid : 2634. kBytes
one-center: 30. kBytes
wavefun : 1446. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 17 NGZ = 13
(NGX = 60 NGY = 56 NGZ = 40)
gives a total of 4199 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 14.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1650
Maximum index for augmentation-charges 375 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.321
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2816644E+02 (-0.3894767E+03)
number of electron 14.0000000 magnetization
augmentation part 14.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -229.14136509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.34938440
PAW double counting = 104.07195050 -102.43233288
entropy T*S EENTRO = 0.00338496
eigenvalues EBANDS = -119.07208041
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 28.16643512 eV
energy without entropy = 28.16305016 energy(sigma->0) = 28.16530680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6679073E+02 (-0.6381332E+02)
number of electron 14.0000000 magnetization
augmentation part 14.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -229.14136509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.34938440
PAW double counting = 104.07195050 -102.43233288
entropy T*S EENTRO = 0.00335465
eigenvalues EBANDS = -185.86278049
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.62429527 eV
energy without entropy = -38.62764992 energy(sigma->0) = -38.62541348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4884893E+01 (-0.4875178E+01)
number of electron 14.0000000 magnetization
augmentation part 14.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -229.14136509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.34938440
PAW double counting = 104.07195050 -102.43233288
entropy T*S EENTRO = 0.01180987
eigenvalues EBANDS = -190.75612857
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.50918813 eV
energy without entropy = -43.52099800 energy(sigma->0) = -43.51312475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4462387E-01 (-0.4461086E-01)
number of electron 14.0000000 magnetization
augmentation part 14.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -229.14136509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.34938440
PAW double counting = 104.07195050 -102.43233288
entropy T*S EENTRO = 0.01178534
eigenvalues EBANDS = -190.80072791
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.55381200 eV
energy without entropy = -43.56559734 energy(sigma->0) = -43.55774045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4829610E-03 (-0.4829555E-03)
number of electron 13.9999977 magnetization
augmentation part 0.2021492 magnetization
Broyden mixing:
rms(total) = 0.11224E+01 rms(broyden)= 0.11221E+01
rms(prec ) = 0.21286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -229.14136509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.34938440
PAW double counting = 104.07195050 -102.43233288
entropy T*S EENTRO = 0.01178497
eigenvalues EBANDS = -190.80121050
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.55429496 eV
energy without entropy = -43.56607993 energy(sigma->0) = -43.55822329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.5533688E+01 (-0.6178469E+00)
number of electron 13.9999977 magnetization
augmentation part 0.1746113 magnetization
Broyden mixing:
rms(total) = 0.57391E+00 rms(broyden)= 0.57390E+00
rms(prec ) = 0.99551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
1.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -256.43845374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 34.84250469
PAW double counting = 368.75742468 -367.40730695
entropy T*S EENTRO = 0.01220189
eigenvalues EBANDS = -159.17447116
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.02060697 eV
energy without entropy = -38.03280886 energy(sigma->0) = -38.02467426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1286167E+01 (-0.3244735E+00)
number of electron 13.9999977 magnetization
augmentation part 0.1648898 magnetization
Broyden mixing:
rms(total) = 0.23031E+00 rms(broyden)= 0.23024E+00
rms(prec ) = 0.35811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
1.7919 2.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -279.79570039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.47317928
PAW double counting = 810.90924824 -809.72164911
entropy T*S EENTRO = 0.02164854
eigenvalues EBANDS = -136.00865979
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.73443959 eV
energy without entropy = -36.75608813 energy(sigma->0) = -36.74165577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.1288460E+00 (-0.3755657E-01)
number of electron 13.9999977 magnetization
augmentation part 0.1640077 magnetization
Broyden mixing:
rms(total) = 0.68224E-01 rms(broyden)= 0.68151E-01
rms(prec ) = 0.13909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
2.1168 1.7076 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -286.28333984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.24327249
PAW double counting = 1067.85892272 -1066.64542295
entropy T*S EENTRO = 0.02239779
eigenvalues EBANDS = -130.18891745
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.60559359 eV
energy without entropy = -36.62799139 energy(sigma->0) = -36.61305953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.9419388E-02 (-0.3171439E-02)
number of electron 13.9999977 magnetization
augmentation part 0.1633508 magnetization
Broyden mixing:
rms(total) = 0.37515E-01 rms(broyden)= 0.37509E-01
rms(prec ) = 0.84676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
2.1219 1.7224 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -287.37389483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.29751337
PAW double counting = 1074.62216790 -1073.41317283
entropy T*S EENTRO = 0.02079613
eigenvalues EBANDS = -129.13707759
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.59617421 eV
energy without entropy = -36.61697034 energy(sigma->0) = -36.60310625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3046688E-02 (-0.2676986E-02)
number of electron 13.9999978 magnetization
augmentation part 0.1623933 magnetization
Broyden mixing:
rms(total) = 0.19439E-01 rms(broyden)= 0.19410E-01
rms(prec ) = 0.45556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
2.3983 2.3983 1.3529 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -289.25840279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.38410806
PAW double counting = 1072.77987184 -1071.57391503
entropy T*S EENTRO = 0.02120676
eigenvalues EBANDS = -127.33958336
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.59922089 eV
energy without entropy = -36.62042765 energy(sigma->0) = -36.60628981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4344802E-02 (-0.4379201E-03)
number of electron 13.9999977 magnetization
augmentation part 0.1625261 magnetization
Broyden mixing:
rms(total) = 0.59346E-02 rms(broyden)= 0.59325E-02
rms(prec ) = 0.12383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
3.0066 2.5613 1.4292 1.2820 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -289.98029277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.43049093
PAW double counting = 1062.86650020 -1061.65313440
entropy T*S EENTRO = 0.02082990
eigenvalues EBANDS = -126.67545319
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.60356570 eV
energy without entropy = -36.62439559 energy(sigma->0) = -36.61050900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1460930E-02 (-0.2867752E-04)
number of electron 13.9999977 magnetization
augmentation part 0.1624887 magnetization
Broyden mixing:
rms(total) = 0.25380E-02 rms(broyden)= 0.25376E-02
rms(prec ) = 0.51100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
3.7167 2.4547 2.2336 1.4047 1.0380 0.9293 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -290.12922739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.42975557
PAW double counting = 1055.45321234 -1054.23964579
entropy T*S EENTRO = 0.02083316
eigenvalues EBANDS = -126.52744815
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.60502663 eV
energy without entropy = -36.62585978 energy(sigma->0) = -36.61197101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.3011329E-03 (-0.1027649E-04)
number of electron 13.9999977 magnetization
augmentation part 0.1624555 magnetization
Broyden mixing:
rms(total) = 0.83819E-03 rms(broyden)= 0.83781E-03
rms(prec ) = 0.18477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
3.9246 2.7299 2.3608 1.7023 0.9199 0.9199 1.0182 1.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -290.21547919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.43251984
PAW double counting = 1055.73984705 -1054.52685706
entropy T*S EENTRO = 0.02082405
eigenvalues EBANDS = -126.44367608
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.60532776 eV
energy without entropy = -36.62615181 energy(sigma->0) = -36.61226911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2304616E-04 (-0.2201451E-05)
number of electron 13.9999977 magnetization
augmentation part 0.1624658 magnetization
Broyden mixing:
rms(total) = 0.49678E-03 rms(broyden)= 0.49654E-03
rms(prec ) = 0.93923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8627
4.1564 2.5652 2.5652 2.0307 1.4517 0.9134 0.9134 1.0357 1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -290.19980411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.43048478
PAW double counting = 1056.22200410 -1055.00894495
entropy T*S EENTRO = 0.02083266
eigenvalues EBANDS = -126.45741691
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.60535080 eV
energy without entropy = -36.62618346 energy(sigma->0) = -36.61229502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.2694043E-05 (-0.6024605E-06)
number of electron 13.9999977 magnetization
augmentation part 0.1624658 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.41406298
Ewald energy TEWEN = 94.00019709
-Hartree energ DENC = -290.21283366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.43113058
PAW double counting = 1056.51621163 -1055.30313415
entropy T*S EENTRO = 0.02082453
eigenvalues EBANDS = -126.44504066
atomic energy EATOM = 241.97323357
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.60534811 eV
energy without entropy = -36.62617264 energy(sigma->0) = -36.61228962
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.7438 2 -33.7441 3 -40.9359 4 -40.8992 5 -38.4369
6 -41.1766 7 -38.4356 8 -40.8979 9 -40.9361 10 -41.1771
E-fermi : -5.4443 XC(G=0): -4.4182 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.1054 2.00000
2 -11.5887 2.00000
3 -10.2910 2.00000
4 -7.3533 2.00000
5 -7.0931 2.00000
6 -5.9302 2.00315
7 -5.6111 1.99653
8 -0.5070 -0.00000
9 0.0097 0.00000
10 1.5348 0.00000
11 3.4742 0.00000
12 3.6443 0.00000
13 3.8256 0.00000
14 4.6306 0.00000
15 5.7161 0.00000
16 6.1414 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -15.0957 2.00000
2 -11.6545 2.00000
3 -10.2893 2.00000
4 -7.1563 2.00000
5 -7.0922 2.00000
6 -5.9312 2.00309
7 -5.6321 2.03518
8 -0.7163 -0.00000
9 -0.3220 -0.00000
10 1.0939 0.00000
11 3.0100 0.00000
12 4.2448 0.00000
13 4.6524 0.00000
14 5.1720 0.00000
15 5.8116 0.00000
16 5.9082 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -15.0980 2.00000
2 -11.5837 2.00000
3 -10.3358 2.00000
4 -7.3498 2.00000
5 -7.0916 2.00000
6 -5.9272 2.00337
7 -5.6587 2.06218
8 0.0998 0.00000
9 0.2548 0.00000
10 1.6043 0.00000
11 2.5151 0.00000
12 3.6962 0.00000
13 3.8504 0.00000
14 4.2747 0.00000
15 4.5397 0.00000
16 5.6527 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -15.0881 2.00000
2 -11.6478 2.00000
3 -10.3305 2.00000
4 -7.1522 2.00000
5 -7.0893 2.00000
6 -5.9261 2.00344
7 -5.6826 2.07056
8 -0.6763 -0.00000
9 0.5233 0.00000
10 1.5700 0.00000
11 2.5176 0.00000
12 3.1119 0.00000
13 3.5014 0.00000
14 4.7212 0.00000
15 5.7960 0.00000
16 6.3923 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.9796 2.00000
2 -11.4901 2.00000
3 -10.2354 2.00000
4 -8.1935 2.00000
5 -7.2865 2.00000
6 -5.6081 1.98945
7 -5.5658 1.84656
8 0.0224 0.00000
9 0.0811 0.00000
10 1.9269 0.00000
11 3.2118 0.00000
12 3.7390 0.00000
13 4.1075 0.00000
14 4.5873 0.00000
15 4.9562 0.00000
16 5.2092 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.9711 2.00000
2 -11.5537 2.00000
3 -10.2335 2.00000
4 -8.1869 2.00000
5 -7.1057 2.00000
6 -5.6337 2.03748
7 -5.5842 1.91947
8 -0.5482 -0.00000
9 0.1526 0.00000
10 1.8329 0.00000
11 3.1555 0.00000
12 3.3674 0.00000
13 4.0217 0.00000
14 5.1713 0.00000
15 6.0403 0.00000
16 6.1503 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.9731 2.00000
2 -11.4865 2.00000
3 -10.2758 2.00000
4 -8.1885 2.00000
5 -7.2836 2.00000
6 -5.6127 2.00010
7 -5.5993 1.96667
8 0.1157 0.00000
9 0.7731 0.00000
10 1.7766 0.00000
11 2.7092 0.00000
12 3.3900 0.00000
13 4.3762 0.00000
14 4.6523 0.00000
15 4.9142 0.00000
16 5.1170 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.9731 2.00000
2 -11.4865 2.00000
3 -10.2758 2.00000
4 -8.1886 2.00000
5 -7.2836 2.00000
6 -5.6125 1.99964
7 -5.5994 1.96702
8 0.1151 0.00000
9 0.7643 0.00000
10 1.7955 0.00000
11 2.7103 0.00000
12 3.3865 0.00000
13 4.3602 0.00000
14 4.6484 0.00000
15 4.9280 0.00000
16 5.1115 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.9641 2.00000
2 -11.5468 2.00000
3 -10.2726 2.00000
4 -8.1808 2.00000
5 -7.1042 2.00000
6 -5.6336 2.03732
7 -5.6229 2.02029
8 -0.5146 -0.00000
9 0.9136 0.00000
10 2.1484 0.00000
11 2.2954 0.00000
12 3.4675 0.00000
13 4.0618 0.00000
14 4.3929 0.00000
15 5.0088 0.00000
16 5.8604 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.9640 2.00000
2 -11.5469 2.00000
3 -10.2726 2.00000
4 -8.1808 2.00000
5 -7.1042 2.00000
6 -5.6331 2.03667
7 -5.6232 2.02080
8 -0.5148 -0.00000
9 0.9047 0.00000
10 2.1552 0.00000
11 2.3103 0.00000
12 3.4747 0.00000
13 4.0383 0.00000
14 4.3942 0.00000
15 5.0071 0.00000
16 5.8525 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.712 10.237 0.002 0.014 0.006 0.004 0.021 0.010
10.237 15.610 0.004 0.020 0.009 0.006 0.032 0.014
0.002 0.004 -2.284 0.000 -0.000 -3.916 0.000 -0.001
0.014 0.020 0.000 -2.281 0.000 0.000 -3.909 0.001
0.006 0.009 -0.000 0.000 -2.286 -0.001 0.001 -3.917
0.004 0.006 -3.916 0.000 -0.001 -6.512 0.001 -0.001
0.021 0.032 0.000 -3.909 0.001 0.001 -6.500 0.002
0.010 0.014 -0.001 0.001 -3.917 -0.001 0.002 -6.514
total augmentation occupancy for first ion, spin component: 1
4.477 -1.318 0.010 0.314 -0.267 -0.010 -0.153 0.077
-1.318 0.394 -0.016 -0.183 0.049 0.007 0.070 -0.011
0.010 -0.016 4.666 -0.041 -0.061 -1.306 0.014 0.014
0.314 -0.183 -0.041 4.441 -0.233 0.014 -1.198 0.073
-0.267 0.049 -0.061 -0.233 4.042 0.015 0.072 -1.148
-0.010 0.007 -1.306 0.014 0.015 0.371 -0.004 -0.003
-0.153 0.070 0.014 -1.198 0.072 -0.004 0.326 -0.022
0.077 -0.011 0.014 0.073 -1.148 -0.003 -0.022 0.329
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 39.58617 -53.95084 108.36464 1.34164 0.14723 3.51443
Hartree 91.38389 18.97535 179.84905 1.00692 0.12021 6.07566
E(xc) -44.17064 -44.61992 -44.66818 0.00729 -0.00028 -0.03949
Local -208.82085 -39.35984 -370.18466 -2.39838 -0.29655 -12.36470
n-local -26.90041 -28.02095 -27.87378 0.01686 -0.00194 0.09609
augment 0.93300 0.86323 0.86845 0.00117 0.00016 0.00761
Kinetic 151.70869 145.22231 154.66913 0.09878 0.03086 2.51903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.1339181 4.5234101 6.4387055 0.0742831 -0.0003123 -0.1913782
in kB 86.5962679 42.8852583 61.0436685 0.7042589 -0.0029605 -1.8144063
external PRESSURE = 63.5083982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.410E+02 0.953E+00 0.181E+02 -.436E+02 -.197E+01 -.238E+02 0.194E+01 0.567E+00 0.285E+01 0.353E-03 -.556E-03 -.268E-02
-.410E+02 -.244E+00 -.181E+02 0.437E+02 -.717E+00 0.238E+02 -.196E+01 0.522E+00 -.285E+01 -.353E-03 -.573E-03 0.272E-02
0.440E+02 -.193E+01 -.129E+02 -.489E+02 0.236E+01 0.156E+02 0.359E+01 -.138E+00 -.151E+01 -.278E-03 -.142E-03 0.673E-04
0.136E+02 0.421E+02 -.148E+02 -.146E+02 -.470E+02 0.177E+02 -.856E-01 0.363E+01 -.184E+01 0.175E-03 0.236E-03 0.284E-03
-.133E+02 0.444E+01 -.320E+02 0.140E+02 -.501E+01 0.378E+02 -.246E+00 0.460E+00 -.419E+01 -.303E-03 0.384E-04 0.459E-03
-.120E+02 -.447E+02 0.690E+01 0.131E+02 0.501E+02 -.869E+01 0.238E+00 -.387E+01 0.996E+00 -.690E-04 -.304E-03 0.275E-04
0.131E+02 0.458E+01 0.321E+02 -.138E+02 -.515E+01 -.378E+02 0.232E+00 0.444E+00 0.419E+01 0.298E-03 0.527E-04 -.464E-03
-.150E+02 0.416E+02 0.150E+02 0.162E+02 -.465E+02 -.179E+02 -.349E-01 0.363E+01 0.186E+01 -.184E-03 0.220E-03 -.275E-03
-.439E+02 -.356E+01 0.129E+02 0.488E+02 0.416E+01 -.156E+02 -.358E+01 -.265E+00 0.151E+01 0.283E-03 -.131E-03 -.605E-04
0.135E+02 -.443E+02 -.710E+01 -.148E+02 0.497E+02 0.893E+01 -.111E+00 -.387E+01 -.102E+01 0.758E-04 -.300E-03 -.212E-04
-----------------------------------------------------------------------------------------------
0.182E-01 -.111E+01 -.520E-02 0.355E-14 0.000E+00 -.533E-14 -.205E-01 0.111E+01 0.228E-02 -.204E-05 -.146E-02 0.612E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54732 3.12049 1.80344 -0.674086 -0.450464 -2.900096
4.10155 3.14448 2.36562 0.688065 -0.440303 2.890698
1.52405 3.17941 2.30488 -1.389888 0.293471 1.240052
2.54976 2.12428 2.35689 -1.092929 -1.301964 1.074024
4.17065 3.02210 3.49739 0.440556 -0.113308 1.544080
4.03740 4.23379 2.03495 1.355071 1.550369 -0.795826
2.48218 3.00232 0.67098 -0.435838 -0.121160 -1.543104
4.13165 2.15192 1.80658 1.134553 -1.258365 -1.082619
5.12228 3.23956 1.86457 1.379273 0.341484 -1.237926
2.57579 4.20937 2.14024 -1.404776 1.500239 0.810715
-----------------------------------------------------------------------------------
total drift: -0.002341 0.002501 -0.002856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -36.6053481108 eV
energy without entropy= -36.6261726363 energy(sigma->0) = -36.61228962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.9103579E+00 (-0.7045286E+01)
number of electron 14.0000020 magnetization
augmentation part 0.1308830 magnetization
free energy = -0.375157086713E+02 energy without entropy= -0.375286673427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.2423308E+00 (-0.1149135E+00)
number of electron 14.0000020 magnetization
augmentation part 0.1356807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
1.7164
free energy = -0.372733778888E+02 energy without entropy= -0.372863948523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.5692938E-01 (-0.3643977E-01)
number of electron 14.0000020 magnetization
augmentation part 0.1383227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
1.2156 1.6004
free energy = -0.372164485094E+02 energy without entropy= -0.372294353939E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4803004E-03 (-0.3582727E-02)
number of electron 14.0000020 magnetization
augmentation part 0.1375701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
2.4316 1.2164 1.2164
free energy = -0.372169288099E+02 energy without entropy= -0.372299262538E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.9088049E-03 (-0.3506058E-03)
number of electron 14.0000020 magnetization
augmentation part 0.1374340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.3954 1.3019 1.3019 1.0342
free energy = -0.372178376148E+02 energy without entropy= -0.372308314294E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2815469E-03 (-0.5080973E-04)
number of electron 14.0000020 magnetization
augmentation part 0.1375007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
2.3524 2.3524 1.2570 1.0431 1.0431
free energy = -0.372181191617E+02 energy without entropy= -0.372311123854E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2398794E-03 (-0.1345742E-04)
number of electron 14.0000020 magnetization
augmentation part 0.1375359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.6157 1.7524 1.3678 1.3678 1.0360 1.0360
free energy = -0.372183590410E+02 energy without entropy= -0.372313515306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2740331E-04 (-0.2194792E-05)
number of electron 14.0000020 magnetization
augmentation part 0.1375106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
3.3127 2.4472 1.7652 1.1310 1.1310 1.0041 1.3107
free energy = -0.372183864443E+02 energy without entropy= -0.372313789620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1351479E-04 (-0.4195788E-06)
number of electron 14.0000020 magnetization
augmentation part 0.1375154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
3.4622 2.5487 1.7262 1.2071 1.2071 1.2229 1.0239 0.8787
free energy = -0.372183999591E+02 energy without entropy= -0.372313922795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1133549E-07 (-0.3860360E-07)
number of electron 14.0000020 magnetization
augmentation part 0.1375154 magnetization
free energy = -0.372183999478E+02 energy without entropy= -0.372313922415E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1546 2 -34.1533 3 -40.1922 4 -40.0571 5 -39.3435
6 -40.2139 7 -39.3470 8 -40.0590 9 -40.1934 10 -40.2151
E-fermi : -4.8831 XC(G=0): -4.5898 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.1955 2.00000
2 -11.0211 2.00000
3 -9.0993 2.00000
4 -7.4456 2.00000
5 -6.9853 2.00000
6 -6.3894 2.00000
7 -5.0767 2.04299
8 -0.7377 -0.00000
9 -0.0191 -0.00000
10 1.6632 0.00000
11 3.3245 0.00000
12 3.7231 0.00000
13 3.9770 0.00000
14 4.3706 0.00000
15 4.9802 0.00000
16 5.7339 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.1796 2.00000
2 -11.1080 2.00000
3 -9.0943 2.00000
4 -7.4502 2.00000
5 -6.9731 2.00000
6 -6.0980 2.00000
7 -5.1074 2.06714
8 -0.8227 -0.00000
9 -0.5748 -0.00000
10 1.0940 0.00000
11 2.9349 0.00000
12 3.9555 0.00000
13 4.6640 0.00000
14 5.0936 0.00000
15 5.5128 0.00000
16 5.8952 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.1854 2.00000
2 -11.0140 2.00000
3 -9.1725 2.00000
4 -7.4441 2.00000
5 -6.9840 2.00000
6 -6.3816 2.00000
7 -5.1500 2.06772
8 0.1045 -0.00000
9 0.1337 -0.00000
10 1.6157 0.00000
11 2.6062 0.00000
12 3.6824 0.00000
13 3.7754 0.00000
14 4.2958 0.00000
15 4.3696 0.00000
16 4.8752 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.1692 2.00000
2 -11.0994 2.00000
3 -9.1648 2.00000
4 -7.4454 2.00000
5 -6.9703 2.00000
6 -6.0909 2.00000
7 -5.1879 2.05313
8 -0.7734 -0.00000
9 0.3259 -0.00000
10 1.6466 0.00000
11 2.5946 0.00000
12 3.1955 0.00000
13 3.4229 0.00000
14 4.3946 0.00000
15 4.7319 0.00000
16 6.2197 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.0085 2.00000
2 -10.8883 2.00000
3 -9.0226 2.00000
4 -8.6962 2.00000
5 -6.6287 2.00000
6 -6.2724 2.00000
7 -4.9922 1.78791
8 -0.2399 -0.00000
9 0.0309 -0.00000
10 1.9095 0.00000
11 2.6498 0.00000
12 3.4674 0.00000
13 4.0092 0.00000
14 4.1977 0.00000
15 4.8827 0.00000
16 5.0670 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.9941 2.00000
2 -10.9710 2.00000
3 -9.0178 2.00000
4 -8.6936 2.00000
5 -6.6264 2.00000
6 -6.0192 2.00000
7 -5.0186 1.90334
8 -0.6513 -0.00000
9 -0.1338 -0.00000
10 1.7277 0.00000
11 2.7253 0.00000
12 3.0344 0.00000
13 3.7637 0.00000
14 4.9132 0.00000
15 5.0507 0.00000
16 5.9903 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -13.9990 2.00000
2 -10.8824 2.00000
3 -9.0853 2.00000
4 -8.6945 2.00000
5 -6.6261 2.00000
6 -6.2655 2.00000
7 -5.0569 2.01124
8 0.0912 -0.00000
9 0.5593 0.00000
10 1.5722 0.00000
11 2.5107 0.00000
12 3.1704 0.00000
13 4.0116 0.00000
14 4.5238 0.00000
15 4.8628 0.00000
16 5.1563 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -13.9991 2.00000
2 -10.8824 2.00000
3 -9.0852 2.00000
4 -8.6946 2.00000
5 -6.6261 2.00000
6 -6.2656 2.00000
7 -5.0568 2.01110
8 0.0897 -0.00000
9 0.5523 0.00000
10 1.5892 0.00000
11 2.5124 0.00000
12 3.1706 0.00000
13 4.0014 0.00000
14 4.4903 0.00000
15 4.8639 0.00000
16 5.1748 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.9836 2.00000
2 -10.9624 2.00000
3 -9.0798 2.00000
4 -8.6908 2.00000
5 -6.6217 2.00000
6 -6.0145 2.00000
7 -5.0884 2.05531
8 -0.6064 -0.00000
9 0.6495 0.00000
10 1.7986 0.00000
11 2.2219 0.00000
12 3.2858 0.00000
13 3.8459 0.00000
14 4.3540 0.00000
15 4.7682 0.00000
16 5.3679 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.9836 2.00000
2 -10.9624 2.00000
3 -9.0797 2.00000
4 -8.6908 2.00000
5 -6.6217 2.00000
6 -6.0144 2.00000
7 -5.0883 2.05519
8 -0.6067 -0.00000
9 0.6414 0.00000
10 1.8184 0.00000
11 2.2160 0.00000
12 3.2953 0.00000
13 3.8255 0.00000
14 4.3532 0.00000
15 4.7783 0.00000
16 5.3644 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.715 10.244 0.002 0.007 0.005 0.003 0.012 0.008
10.244 15.624 0.002 0.011 0.007 0.004 0.019 0.011
0.002 0.002 -2.300 -0.000 -0.000 -3.943 -0.001 -0.000
0.007 0.011 -0.000 -2.303 0.000 -0.001 -3.951 0.000
0.005 0.007 -0.000 0.000 -2.301 -0.000 0.000 -3.946
0.003 0.004 -3.943 -0.001 -0.000 -6.563 -0.002 -0.000
0.012 0.019 -0.001 -3.951 0.000 -0.002 -6.581 0.000
0.008 0.011 -0.000 0.000 -3.946 -0.000 0.000 -6.567
total augmentation occupancy for first ion, spin component: 1
3.838 -1.046 -0.048 -0.203 -0.225 0.009 0.009 0.067
-1.046 0.292 -0.004 -0.071 0.052 0.002 0.032 -0.014
-0.048 -0.004 3.286 0.075 -0.065 -0.866 -0.023 0.021
-0.203 -0.071 0.075 4.469 -0.134 -0.023 -1.211 0.041
-0.225 0.052 -0.065 -0.134 2.902 0.021 0.042 -0.775
0.009 0.002 -0.866 -0.023 0.021 0.232 0.007 -0.006
0.009 0.032 -0.023 -1.211 0.042 0.007 0.329 -0.012
0.067 -0.014 0.021 0.041 -0.775 -0.006 -0.012 0.209
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 6.45469 -81.46904 128.79949 1.12780 -0.01848 1.36212
Hartree 77.39457 8.90890 168.66930 0.85155 0.07672 4.23457
E(xc) -42.66603 -42.99906 -43.04785 0.00532 -0.00080 -0.07912
Local -166.86094 -9.06192 -371.10121 -1.99667 -0.11213 -7.64458
n-local -23.97866 -24.66596 -24.34262 0.00909 0.00156 0.12528
augment 1.00825 0.97489 0.91492 0.00052 0.00031 0.00781
Kinetic 145.04572 137.34263 140.52049 0.11721 0.04381 3.18051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8116785 -5.5554919 5.8265860 0.1148257 -0.0090067 1.1865841
in kB 17.1760461 -52.6701537 55.2403247 1.0886324 -0.0853900 11.2496910
external PRESSURE = 6.5820724 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.339E+02 0.695E+00 0.152E+02 -.361E+02 -.129E+01 -.175E+02 0.118E+01 0.105E+01 0.705E+01 0.247E-04 0.139E-03 0.290E-03
-.339E+02 -.273E+00 -.153E+02 0.361E+02 -.259E+00 0.175E+02 -.121E+01 0.105E+01 -.703E+01 -.280E-04 0.145E-03 -.297E-03
0.369E+02 -.228E+01 -.135E+02 -.388E+02 0.255E+01 0.147E+02 0.250E+01 -.151E+00 -.155E+01 0.254E-04 0.412E-04 0.186E-03
0.125E+02 0.357E+02 -.143E+02 -.133E+02 -.374E+02 0.155E+02 -.261E-01 0.254E+01 -.170E+01 0.745E-05 -.102E-03 0.167E-03
-.123E+02 0.400E+01 -.305E+02 0.130E+02 -.488E+01 0.392E+02 -.269E+00 0.495E+00 -.501E+01 -.141E-03 0.762E-05 0.365E-03
-.108E+02 -.381E+02 0.791E+01 0.117E+02 0.397E+02 -.863E+01 0.128E+00 -.272E+01 0.107E+01 -.402E-04 0.146E-03 -.120E-03
0.122E+02 0.412E+01 0.306E+02 -.129E+02 -.497E+01 -.393E+02 0.253E+00 0.476E+00 0.502E+01 0.144E-03 0.134E-04 -.358E-03
-.136E+02 0.353E+02 0.144E+02 0.145E+02 -.369E+02 -.156E+02 -.569E-01 0.253E+01 0.171E+01 -.429E-05 -.102E-03 -.172E-03
-.368E+02 -.370E+01 0.135E+02 0.387E+02 0.404E+01 -.147E+02 -.250E+01 -.243E+00 0.155E+01 -.231E-04 0.397E-04 -.189E-03
0.120E+02 -.378E+02 -.808E+01 -.130E+02 0.393E+02 0.881E+01 -.391E-01 -.272E+01 -.108E+01 0.366E-04 0.142E-03 0.118E-03
-----------------------------------------------------------------------------------------------
0.410E-01 -.230E+01 -.239E-01 0.107E-13 0.711E-14 -.711E-14 -.374E-01 0.231E+01 0.281E-01 0.859E-06 0.470E-03 -.105E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.51480 3.09876 1.66353 -1.022531 0.462008 4.789563
4.13474 3.12324 2.50507 1.008052 0.521546 -4.759254
1.45699 3.19356 2.36471 0.640338 0.122695 -0.315983
2.49704 2.06147 2.40870 -0.845836 0.879898 -0.529470
4.19190 3.01663 3.57188 0.468308 -0.385570 3.645463
4.10277 4.30859 1.99656 1.027673 -1.093446 0.349482
2.46116 2.99648 0.59653 -0.457525 -0.379434 -3.666979
4.18638 2.09122 1.75435 0.815809 0.905046 0.531183
5.18882 3.25603 1.80485 -0.641455 0.096457 0.314615
2.50802 4.28174 2.17935 -0.992833 -1.129200 -0.358621
-----------------------------------------------------------------------------------
total drift: 0.003526 0.005846 0.004182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -37.2183999478 eV
energy without entropy= -37.2313922415 energy(sigma->0) = -37.22273071
d Force = 0.6768387E+00[-0.972E+00, 0.233E+01] d Energy = 0.6130518E+00 0.638E-01
d Force = 0.4007162E+02[ 0.366E+02, 0.435E+02] d Ewald = 0.4021484E+02-0.143E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.613052 1 .order -0.676839 -2.326058 0.972380
(g-gl).g = 0.233E+01 g.g = 0.233E+01 gl.gl = 0.000E+00
g(Force) = 0.233E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.67995 (harmonic = 0.70520) maximal distance =0.09482231
next E = -37.376097 (d E = -0.77075)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1864722E+00 (-0.7056348E+00)
number of electron 14.0000005 magnetization
augmentation part 0.1453429 magnetization
free energy = -0.374048722032E+02 energy without entropy= -0.374177117547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.2010670E-01 (-0.1379581E-01)
number of electron 14.0000005 magnetization
augmentation part 0.1460618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
1.7875
free energy = -0.373847655071E+02 energy without entropy= -0.373976476377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.5712082E-02 (-0.4872346E-02)
number of electron 14.0000005 magnetization
augmentation part 0.1450563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
1.0179 1.6634
free energy = -0.373790534249E+02 energy without entropy= -0.373919694954E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.6201104E-03 (-0.4679456E-03)
number of electron 14.0000005 magnetization
augmentation part 0.1453518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
2.4279 1.2149 1.2149
free energy = -0.373784333145E+02 energy without entropy= -0.373913418116E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3399794E-04 (-0.3487775E-04)
number of electron 14.0000005 magnetization
augmentation part 0.1453573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.4199 1.2129 1.2129 1.0463
free energy = -0.373784673125E+02 energy without entropy= -0.373913789683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.5896769E-05 (-0.3563159E-05)
number of electron 14.0000005 magnetization
augmentation part 0.1453573 magnetization
free energy = -0.373784614157E+02 energy without entropy= -0.373913726986E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.9774 2 -33.9765 3 -40.4050 4 -40.2914 5 -39.0210
6 -40.4764 7 -39.0223 8 -40.2918 9 -40.4062 10 -40.4771
E-fermi : -5.0556 XC(G=0): -4.5339 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.4817 2.00000
2 -11.2053 2.00000
3 -9.4555 2.00000
4 -7.3176 2.00000
5 -6.7771 2.00000
6 -6.5675 2.00000
7 -5.2426 2.03397
8 -0.6662 -0.00000
9 -0.0089 -0.00000
10 1.6248 0.00000
11 3.3994 0.00000
12 3.7390 0.00000
13 3.9306 0.00000
14 4.4883 0.00000
15 5.3576 0.00000
16 5.7274 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.4680 2.00000
2 -11.2851 2.00000
3 -9.4519 2.00000
4 -7.3195 2.00000
5 -6.6823 2.00000
6 -6.3966 2.00000
7 -5.2701 2.06217
8 -0.7913 -0.00000
9 -0.4979 -0.00000
10 1.0980 0.00000
11 2.9986 0.00000
12 4.0984 0.00000
13 4.7063 0.00000
14 5.3640 0.00000
15 5.4156 0.00000
16 5.8879 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.4726 2.00000
2 -11.1990 2.00000
3 -9.5188 2.00000
4 -7.3160 2.00000
5 -6.7743 2.00000
6 -6.5621 2.00000
7 -5.3071 2.07060
8 0.1027 -0.00000
9 0.1764 -0.00000
10 1.6062 0.00000
11 2.5875 0.00000
12 3.7565 0.00000
13 3.7914 0.00000
14 4.3536 0.00000
15 4.4439 0.00000
16 5.0972 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.4586 2.00000
2 -11.2773 2.00000
3 -9.5121 2.00000
4 -7.3151 2.00000
5 -6.6791 2.00000
6 -6.3902 2.00000
7 -5.3401 2.06185
8 -0.7457 -0.00000
9 0.3889 0.00000
10 1.6250 0.00000
11 2.5704 0.00000
12 3.1886 0.00000
13 3.4937 0.00000
14 4.5347 0.00000
15 5.0915 0.00000
16 6.2836 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.3190 2.00000
2 -11.0841 2.00000
3 -9.3815 2.00000
4 -8.5282 2.00000
5 -6.6357 2.00000
6 -6.2556 2.00000
7 -5.1688 1.80833
8 -0.1571 -0.00000
9 0.0443 -0.00000
10 1.9282 0.00000
11 2.8636 0.00000
12 3.6105 0.00000
13 4.0405 0.00000
14 4.3428 0.00000
15 4.8979 0.00000
16 5.1175 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
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3 -9.3779 2.00000
4 -8.5232 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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3 -9.4334 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.710 10.236 0.002 0.009 0.005 0.003 0.015 0.008
10.236 15.610 0.003 0.014 0.008 0.004 0.023 0.012
0.002 0.003 -2.293 -0.000 -0.000 -3.931 -0.001 -0.000
0.009 0.014 -0.000 -2.295 0.000 -0.001 -3.936 0.000
0.005 0.008 -0.000 0.000 -2.295 -0.000 0.000 -3.934
0.003 0.004 -3.931 -0.001 -0.000 -6.541 -0.001 -0.000
0.015 0.023 -0.001 -3.936 0.000 -0.001 -6.551 0.001
0.008 0.012 -0.000 0.000 -3.934 -0.000 0.001 -6.545
total augmentation occupancy for first ion, spin component: 1
4.010 -1.122 -0.032 -0.025 -0.235 0.004 -0.047 0.069
-1.122 0.320 -0.007 -0.112 0.051 0.003 0.046 -0.013
-0.032 -0.007 3.671 0.046 -0.068 -0.987 -0.014 0.020
-0.025 -0.112 0.046 4.483 -0.160 -0.014 -1.216 0.049
-0.235 0.051 -0.068 -0.160 3.233 0.020 0.049 -0.883
0.004 0.003 -0.987 -0.014 0.020 0.269 0.004 -0.006
-0.047 0.046 -0.014 -1.216 0.049 0.004 0.332 -0.015
0.069 -0.013 0.020 0.049 -0.883 -0.006 -0.015 0.244
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 16.28503 -73.31338 122.91784 1.19361 0.03340 2.14799
Hartree 81.70603 12.06051 172.19551 0.89943 0.09153 4.91299
E(xc) -43.13083 -43.49651 -43.55313 0.00587 -0.00059 -0.06677
Local -179.69115 -18.51997 -371.11293 -2.11829 -0.17206 -9.38675
n-local -24.87308 -25.66845 -25.41065 0.01166 0.00174 0.11238
augment 0.98071 0.93847 0.89325 0.00063 0.00033 0.00804
Kinetic 146.99509 139.62547 144.80484 0.11262 0.03652 2.99259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.6858550 -2.9598048 6.1487897 0.1055393 -0.0091145 0.7204724
in kB 34.9446190 -28.0611284 58.2950527 1.0005900 -0.0864121 6.8306088
external PRESSURE = 21.7261811 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.360E+02 0.813E+00 0.170E+02 -.383E+02 -.153E+01 -.205E+02 0.139E+01 0.920E+00 0.574E+01 -.244E-02 0.807E-03 0.591E-02
-.360E+02 -.217E+00 -.170E+02 0.383E+02 -.438E+00 0.205E+02 -.142E+01 0.910E+00 -.573E+01 0.239E-02 0.950E-03 -.588E-02
0.391E+02 -.220E+01 -.135E+02 -.418E+02 0.253E+01 0.152E+02 0.282E+01 -.153E+00 -.157E+01 0.898E-04 0.161E-03 -.194E-03
0.129E+02 0.377E+02 -.146E+02 -.137E+02 -.402E+02 0.163E+02 -.418E-01 0.285E+01 -.177E+01 -.102E-02 -.746E-03 -.452E-03
-.126E+02 0.414E+01 -.310E+02 0.133E+02 -.492E+01 0.386E+02 -.264E+00 0.483E+00 -.473E+01 0.957E-03 0.619E-04 -.127E-02
-.112E+02 -.402E+02 0.775E+01 0.122E+02 0.428E+02 -.882E+01 0.156E+00 -.305E+01 0.108E+01 0.737E-03 0.899E-03 -.169E-03
0.124E+02 0.427E+01 0.310E+02 -.131E+02 -.503E+01 -.387E+02 0.248E+00 0.466E+00 0.474E+01 -.968E-03 0.278E-04 0.126E-02
-.141E+02 0.372E+02 0.148E+02 0.150E+02 -.397E+02 -.165E+02 -.514E-01 0.284E+01 0.178E+01 0.102E-02 -.716E-03 0.473E-03
-.390E+02 -.369E+01 0.135E+02 0.417E+02 0.412E+01 -.152E+02 -.281E+01 -.255E+00 0.157E+01 -.904E-04 0.230E-03 0.194E-03
0.125E+02 -.398E+02 -.793E+01 -.136E+02 0.424E+02 0.902E+01 -.565E-01 -.305E+01 -.109E+01 -.754E-03 0.891E-03 0.161E-03
-----------------------------------------------------------------------------------------------
0.347E-01 -.196E+01 -.169E-01 0.160E-13 0.213E-13 0.355E-14 -.314E-01 0.196E+01 0.181E-01 -.802E-04 0.256E-02 0.376E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52520 3.10572 1.70831 -0.929247 0.208209 2.318798
4.12412 3.13003 2.46044 0.922141 0.254952 -2.302119
1.47845 3.18903 2.34556 0.145263 0.179242 0.164039
2.51391 2.08158 2.39212 -0.926689 0.348743 -0.062121
4.18510 3.01838 3.54804 0.448875 -0.297892 2.867679
4.08185 4.28465 2.00885 1.144397 -0.453480 0.003781
2.46788 2.99835 0.62036 -0.440561 -0.295367 -2.880564
4.16886 2.11064 1.77107 0.914247 0.378924 0.061537
5.16753 3.25076 1.82396 -0.148497 0.171786 -0.163607
2.52971 4.25858 2.16684 -1.129927 -0.495116 -0.007424
-----------------------------------------------------------------------------------
total drift: 0.003162 0.007772 0.001250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -37.3784614157 eV
energy without entropy= -37.3913726986 energy(sigma->0) = -37.38276518
d Force = 0.1572490E+00[ 0.329E-02, 0.311E+00] d Energy = 0.1600615E+00-0.281E-02
d Force =-0.1210152E+02[-0.125E+02,-0.117E+02] d Ewald =-0.1210435E+02 0.282E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.5283850E+00 (-0.3139562E+01)
number of electron 14.0000009 magnetization
augmentation part 0.1282972 magnetization
free energy = -0.379068523533E+02 energy without entropy= -0.379278502600E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.8884668E-01 (-0.6473635E-01)
number of electron 14.0000009 magnetization
augmentation part 0.1316809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
1.6580
free energy = -0.378180056770E+02 energy without entropy= -0.378411690808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1744594E-01 (-0.1218659E-01)
number of electron 14.0000009 magnetization
augmentation part 0.1332051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
0.9773 1.8219
free energy = -0.378005597390E+02 energy without entropy= -0.378235996751E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1581374E-03 (-0.6332090E-03)
number of electron 14.0000009 magnetization
augmentation part 0.1328239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
2.4652 1.1870 1.1870
free energy = -0.378004016016E+02 energy without entropy= -0.378232858784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1623723E-03 (-0.1241530E-03)
number of electron 14.0000009 magnetization
augmentation part 0.1328440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.4700 1.2304 1.2304 0.9778
free energy = -0.378005639739E+02 energy without entropy= -0.378233882494E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4291437E-05 (-0.4166360E-05)
number of electron 14.0000009 magnetization
augmentation part 0.1328440 magnetization
free energy = -0.378005682653E+02 energy without entropy= -0.378234272001E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.2558 2 -34.2561 3 -40.6188 4 -40.1764 5 -38.1198
6 -40.3723 7 -38.1149 8 -40.1762 9 -40.6186 10 -40.3737
E-fermi : -5.3875 XC(G=0): -4.6432 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -11.3342 2.00000
3 -8.9839 2.00000
4 -6.8136 2.00000
5 -6.4601 2.00000
6 -5.9950 2.00015
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12 3.2553 0.00000
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14 3.9619 0.00000
15 5.3760 0.00000
16 5.7533 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -13.9910 2.00000
2 -11.4237 2.00000
3 -8.9771 2.00000
4 -6.6288 2.00000
5 -6.4603 2.00000
6 -5.8906 2.00216
7 -5.5934 2.05582
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k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
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2 -11.3276 2.00000
3 -9.0578 2.00000
4 -6.8101 2.00000
5 -6.4582 2.00000
6 -5.9884 2.00018
7 -5.6295 2.07085
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k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
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3 -9.0482 2.00000
4 -6.6253 2.00000
5 -6.4562 2.00000
6 -5.8829 2.00257
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15 5.0710 0.00000
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k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -13.8269 2.00000
2 -11.2036 2.00000
3 -8.8984 2.00000
4 -8.0261 2.00000
5 -6.6315 2.00000
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14 4.2563 0.00000
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k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.8077 2.00000
2 -11.2901 2.00000
3 -8.8927 2.00000
4 -8.0142 2.00000
5 -6.4181 2.00000
6 -5.6055 2.06424
7 -5.5040 1.82400
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k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
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3 -8.9639 2.00000
4 -8.0209 2.00000
5 -6.6274 2.00000
6 -5.6140 2.06796
7 -5.5365 1.94928
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12 3.2338 0.00000
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14 4.5243 0.00000
15 4.7976 0.00000
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k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
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2 -11.1975 2.00000
3 -8.9639 2.00000
4 -8.0210 2.00000
5 -6.6275 2.00000
6 -5.6138 2.06790
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12 3.2339 0.00000
13 4.0351 0.00000
14 4.4916 0.00000
15 4.8007 0.00000
16 4.9909 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.7967 2.00000
2 -11.2816 2.00000
3 -8.9570 2.00000
4 -8.0084 2.00000
5 -6.4152 2.00000
6 -5.6107 2.06671
7 -5.5543 1.99648
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k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.7967 2.00000
2 -11.2816 2.00000
3 -8.9569 2.00000
4 -8.0085 2.00000
5 -6.4153 2.00000
6 -5.6101 2.06647
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11 2.2254 0.00000
12 3.3160 0.00000
13 3.8468 0.00000
14 4.3904 0.00000
15 4.8765 0.00000
16 5.3435 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.713 10.241 0.002 0.012 0.003 0.004 0.018 0.005
10.241 15.619 0.003 0.018 0.004 0.005 0.027 0.007
0.002 0.003 -2.306 -0.000 0.000 -3.956 0.000 0.000
0.012 0.018 -0.000 -2.305 0.001 0.000 -3.954 0.002
0.003 0.004 0.000 0.001 -2.307 0.000 0.002 -3.958
0.004 0.005 -3.956 0.000 0.000 -6.588 0.000 0.000
0.018 0.027 0.000 -3.954 0.002 0.000 -6.584 0.005
0.005 0.007 0.000 0.002 -3.958 0.000 0.005 -6.590
total augmentation occupancy for first ion, spin component: 1
3.604 -0.969 0.010 0.294 -0.303 -0.011 -0.146 0.096
-0.969 0.267 -0.021 -0.188 0.079 0.008 0.068 -0.023
0.010 -0.021 3.384 -0.005 -0.084 -0.894 -0.001 0.028
0.294 -0.188 -0.005 3.672 -0.294 -0.000 -0.967 0.096
-0.303 0.079 -0.084 -0.294 2.957 0.027 0.095 -0.787
-0.011 0.008 -0.894 -0.000 0.027 0.239 0.001 -0.009
-0.146 0.068 -0.001 -0.967 0.095 0.001 0.257 -0.030
0.096 -0.023 0.028 0.096 -0.787 -0.009 -0.030 0.211
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 13.48838 -80.98206 107.69731 1.11403 -0.11264 -7.94463
Hartree 78.46591 2.46964 162.40987 0.86722 0.04569 1.94534
E(xc) -42.08491 -42.39478 -42.31685 0.00488 -0.00139 -0.10114
Local -173.08052 -0.14952 -350.44515 -2.01558 -0.00057 1.94788
n-local -23.08802 -23.74958 -23.43592 0.00963 -0.00305 0.05016
augment 0.95922 0.92325 0.90723 0.00052 0.00030 0.00822
Kinetic 141.10859 133.98305 136.42544 0.11294 0.06734 3.88149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1827132 -4.4859335 -3.3440073 0.0936431 -0.0043187 -0.2126759
in kB 11.2129916 -42.5299524 -31.7036509 0.8878055 -0.0409445 -2.0163236
external PRESSURE = -21.0068706 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.319E+02 0.158E+01 0.204E+02 -.331E+02 -.251E+01 -.252E+02 0.146E+01 0.834E+00 0.372E+01 -.901E-02 0.217E-02 0.386E-02
-.319E+02 0.670E+00 -.204E+02 0.332E+02 -.158E+01 0.252E+02 -.148E+01 0.797E+00 -.372E+01 0.904E-02 0.225E-02 -.379E-02
0.371E+02 -.250E+01 -.136E+02 -.398E+02 0.285E+01 0.154E+02 0.277E+01 -.180E+00 -.169E+01 -.459E-02 0.682E-03 0.662E-03
0.116E+02 0.357E+02 -.137E+02 -.121E+02 -.377E+02 0.151E+02 -.247E-01 0.270E+01 -.170E+01 -.381E-02 0.111E-02 0.123E-02
-.112E+02 0.370E+01 -.247E+02 0.117E+02 -.392E+01 0.269E+02 -.378E-01 0.345E+00 -.345E+01 0.391E-02 0.245E-03 0.284E-02
-.998E+01 -.380E+02 0.734E+01 0.105E+02 0.401E+02 -.824E+01 0.129E+00 -.288E+01 0.101E+01 0.386E-02 -.757E-03 -.870E-03
0.111E+02 0.380E+01 0.247E+02 -.115E+02 -.402E+01 -.269E+02 0.260E-01 0.325E+00 0.345E+01 -.386E-02 0.197E-03 -.285E-02
-.127E+02 0.353E+02 0.138E+02 0.134E+02 -.373E+02 -.152E+02 -.645E-01 0.269E+01 0.172E+01 0.390E-02 0.114E-02 -.124E-02
-.370E+02 -.393E+01 0.136E+02 0.397E+02 0.438E+01 -.154E+02 -.276E+01 -.281E+00 0.169E+01 0.461E-02 0.664E-03 -.656E-03
0.112E+02 -.377E+02 -.750E+01 -.118E+02 0.397E+02 0.841E+01 -.337E-01 -.288E+01 -.102E+01 -.391E-02 -.812E-03 0.903E-03
-----------------------------------------------------------------------------------------------
0.208E-01 -.147E+01 0.461E-02 0.000E+00 -.711E-14 -.711E-14 -.220E-01 0.147E+01 -.719E-02 0.146E-03 0.688E-02 0.947E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.47358 3.10140 1.71615 0.194889 -0.092333 -1.056508
4.17585 3.12769 2.45295 -0.189294 -0.109564 1.041995
1.44705 3.20331 2.38427 0.047432 0.169798 0.121699
2.45132 2.05990 2.41821 -0.581102 0.644657 -0.271663
4.21307 3.00455 3.69321 0.419167 0.129113 -1.238899
4.15928 4.30907 1.98797 0.683070 -0.828788 0.110378
2.44034 2.98440 0.47475 -0.423529 0.108069 1.249097
4.23210 2.09122 1.74472 0.557212 0.668632 0.276466
5.19854 3.26603 1.78532 -0.054082 0.164609 -0.118775
2.45149 4.28016 2.18797 -0.653762 -0.854192 -0.113789
-----------------------------------------------------------------------------------
total drift: -0.001072 0.003190 -0.002490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -37.8005682653 eV
energy without entropy= -37.8234272001 energy(sigma->0) = -37.80818791
d Force = 0.4923353E+00[-0.275E+00, 0.126E+01] d Energy = 0.4221068E+00 0.702E-01
d Force = 0.2578732E+02[ 0.233E+02, 0.283E+02] d Ewald = 0.2568586E+02 0.101E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.422107 1 .order -0.492335 -1.259593 0.274923
(g-gl).g = 0.169E+01 g.g = 0.168E+01 gl.gl = 0.233E+01
g(Force) = 0.168E+01 g(Stress)= 0.000E+00 ortho =-0.103E-01
gamma = 0.72523
trial = 0.75460
opt step = 0.58300 (harmonic = 0.61941) maximal distance =0.11215103
next E = -37.832653 (d E = -0.45419)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3506607E-01 (-0.1603028E+00)
number of electron 14.0000003 magnetization
augmentation part 0.1357050 magnetization
free energy = -0.378356300452E+02 energy without entropy= -0.378496872333E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.2442423E-02 (-0.2830184E-02)
number of electron 14.0000003 magnetization
augmentation part 0.1359032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
1.9865
free energy = -0.378331876225E+02 energy without entropy= -0.378472233839E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.8342298E-03 (-0.8345085E-03)
number of electron 14.0000003 magnetization
augmentation part 0.1355174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
0.8023 1.9378
free energy = -0.378323533927E+02 energy without entropy= -0.378463462630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1850385E-03 (-0.7058521E-04)
number of electron 14.0000003 magnetization
augmentation part 0.1356615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
2.4936 1.1974 1.1974
free energy = -0.378321683542E+02 energy without entropy= -0.378461279707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2905188E-05 (-0.1255814E-04)
number of electron 14.0000003 magnetization
augmentation part 0.1356691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.4541 1.1585 1.1585 1.0451
free energy = -0.378321654490E+02 energy without entropy= -0.378460691555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1791142E-06 (-0.4493211E-06)
number of electron 14.0000003 magnetization
augmentation part 0.1356691 magnetization
free energy = -0.378321656281E+02 energy without entropy= -0.378460674982E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1868 2 -34.1863 3 -40.5642 4 -40.1531 5 -38.3374
6 -40.3485 7 -38.3350 8 -40.1546 9 -40.5643 10 -40.3512
E-fermi : -5.2867 XC(G=0): -4.6166 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.0993 2.00000
2 -11.2925 2.00000
3 -9.0607 2.00000
4 -6.8152 2.00000
5 -6.6769 2.00000
6 -6.1364 2.00000
7 -5.4778 2.03964
8 -0.6482 -0.00000
9 -0.2656 -0.00000
10 1.6871 0.00000
11 3.2006 0.00000
12 3.3791 0.00000
13 3.9505 0.00000
14 4.0356 0.00000
15 5.3791 0.00000
16 5.7528 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.0799 2.00000
2 -11.3800 2.00000
3 -9.0546 2.00000
4 -6.6775 2.00000
5 -6.6422 2.00000
6 -6.0254 2.00000
7 -5.5068 2.06527
8 -1.0027 -0.00000
9 -0.4663 -0.00000
10 1.0400 0.00000
11 2.7651 0.00000
12 3.5265 0.00000
13 4.7022 0.00000
14 5.3825 0.00000
15 5.4420 0.00000
16 5.8297 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.0893 2.00000
2 -11.2859 2.00000
3 -9.1323 2.00000
4 -6.8119 2.00000
5 -6.6747 2.00000
6 -6.1301 2.00000
7 -5.5433 2.06995
8 -0.1472 -0.00000
9 0.2126 0.00000
10 1.6573 0.00000
11 2.6203 0.00000
12 3.4365 0.00000
13 3.5389 0.00000
14 4.1061 0.00000
15 4.1810 0.00000
16 5.1065 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.0696 2.00000
2 -11.3718 2.00000
3 -9.1234 2.00000
4 -6.6729 2.00000
5 -6.6389 2.00000
6 -6.0179 2.00000
7 -5.5777 2.05922
8 -0.9532 -0.00000
9 0.4314 0.00000
10 1.5843 0.00000
11 2.5689 0.00000
12 3.0198 0.00000
13 3.2534 0.00000
14 4.0728 0.00000
15 5.0788 0.00000
16 6.2138 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -13.9169 2.00000
2 -11.1619 2.00000
3 -8.9775 2.00000
4 -8.1598 2.00000
5 -6.6388 2.00000
6 -5.7752 2.00298
7 -5.3973 1.79557
8 -0.2279 -0.00000
9 -0.1188 -0.00000
10 1.9657 0.00000
11 2.8168 0.00000
12 3.5628 0.00000
13 4.0720 0.00000
14 4.2746 0.00000
15 4.6943 0.00000
16 5.0906 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.8993 2.00000
2 -11.2466 2.00000
3 -8.9724 2.00000
4 -8.1495 2.00000
5 -6.4289 2.00000
6 -5.7595 2.00417
7 -5.4217 1.90155
8 -0.8440 -0.00000
9 -0.0179 -0.00000
10 1.7624 0.00000
11 2.9233 0.00000
12 3.0740 0.00000
13 3.9044 0.00000
14 4.9195 0.00000
15 5.2403 0.00000
16 5.9475 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -13.9076 2.00000
2 -11.1560 2.00000
3 -9.0410 2.00000
4 -8.1549 2.00000
5 -6.6350 2.00000
6 -5.7695 2.00338
7 -5.4558 2.00155
8 -0.1358 -0.00000
9 0.6506 0.00000
10 1.6543 0.00000
11 2.5749 0.00000
12 3.2463 0.00000
13 4.0820 0.00000
14 4.5528 0.00000
15 4.8401 0.00000
16 5.0055 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -13.9076 2.00000
2 -11.1560 2.00000
3 -9.0410 2.00000
4 -8.1550 2.00000
5 -6.6351 2.00000
6 -5.7693 2.00339
7 -5.4557 2.00130
8 -0.1366 -0.00000
9 0.6416 0.00000
10 1.6733 0.00000
11 2.5763 0.00000
12 3.2462 0.00000
13 4.0718 0.00000
14 4.5208 0.00000
15 4.8437 0.00000
16 5.0170 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.8887 2.00000
2 -11.2382 2.00000
3 -9.0347 2.00000
4 -8.1438 2.00000
5 -6.4264 2.00000
6 -5.7525 2.00481
7 -5.4841 2.04742
8 -0.7961 -0.00000
9 0.7646 0.00000
10 1.9368 0.00000
11 2.2395 0.00000
12 3.3208 0.00000
13 3.8917 0.00000
14 4.3924 0.00000
15 4.8781 0.00000
16 5.4448 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.8887 2.00000
2 -11.2382 2.00000
3 -9.0347 2.00000
4 -8.1439 2.00000
5 -6.4264 2.00000
6 -5.7523 2.00483
7 -5.4841 2.04742
8 -0.7964 -0.00000
9 0.7564 0.00000
10 1.9562 0.00000
11 2.2344 0.00000
12 3.3296 0.00000
13 3.8735 0.00000
14 4.3966 0.00000
15 4.8859 0.00000
16 5.4195 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.711 10.238 0.002 0.011 0.003 0.003 0.017 0.005
10.238 15.615 0.003 0.017 0.005 0.005 0.026 0.008
0.002 0.003 -2.303 -0.000 0.000 -3.950 -0.000 0.000
0.011 0.017 -0.000 -2.303 0.001 -0.000 -3.949 0.002
0.003 0.005 0.000 0.001 -2.305 0.000 0.002 -3.952
0.003 0.005 -3.950 -0.000 0.000 -6.576 -0.000 0.000
0.017 0.026 -0.000 -3.949 0.002 -0.000 -6.576 0.004
0.005 0.008 0.000 0.002 -3.952 0.000 0.004 -6.580
total augmentation occupancy for first ion, spin component: 1
3.682 -0.999 0.003 0.238 -0.284 -0.009 -0.129 0.089
-0.999 0.277 -0.019 -0.174 0.072 0.007 0.064 -0.021
0.003 -0.019 3.462 -0.001 -0.081 -0.917 -0.002 0.026
0.238 -0.174 -0.001 3.816 -0.276 -0.002 -1.012 0.089
-0.284 0.072 -0.081 -0.276 3.014 0.026 0.088 -0.807
-0.009 0.007 -0.917 -0.002 0.026 0.246 0.001 -0.008
-0.129 0.064 -0.002 -1.012 0.088 0.001 0.271 -0.028
0.089 -0.021 0.026 0.089 -0.807 -0.008 -0.028 0.218
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 14.04671 -79.36649 110.93520 1.13372 -0.08334 -5.89355
Hartree 79.09001 4.78376 164.32212 0.87232 0.05373 2.53310
E(xc) -42.31435 -42.63710 -42.58720 0.00512 -0.00117 -0.09334
Local -174.36492 -4.54415 -354.62508 -2.03244 -0.03024 -0.31034
n-local -23.46049 -24.22350 -23.81800 0.01079 -0.00109 0.08141
augment 0.96221 0.92328 0.90507 0.00059 0.00028 0.00892
Kinetic 142.36720 135.46214 137.93421 0.10391 0.05216 3.56712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7404198 -4.1880046 -1.5196224 0.0940147 -0.0096790 -0.1066602
in kB 16.5004609 -39.7053665 -14.4071394 0.8913282 -0.0917640 -1.0112168
external PRESSURE = -12.5373484 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.328E+02 0.144E+01 0.199E+02 -.343E+02 -.232E+01 -.243E+02 0.140E+01 0.839E+00 0.404E+01 -.825E-03 -.739E-03 -.179E-02
-.329E+02 0.499E+00 -.199E+02 0.344E+02 -.136E+01 0.243E+02 -.142E+01 0.813E+00 -.404E+01 0.780E-03 -.722E-03 0.177E-02
0.376E+02 -.243E+01 -.135E+02 -.403E+02 0.278E+01 0.153E+02 0.278E+01 -.175E+00 -.166E+01 0.921E-04 -.246E-03 0.266E-03
0.118E+02 0.361E+02 -.139E+02 -.125E+02 -.383E+02 0.154E+02 -.354E-01 0.274E+01 -.172E+01 0.127E-03 -.596E-03 0.344E-03
-.115E+02 0.380E+01 -.261E+02 0.120E+02 -.411E+01 0.293E+02 -.808E-01 0.370E+00 -.369E+01 -.300E-03 -.159E-03 0.463E-03
-.102E+02 -.385E+02 0.746E+01 0.109E+02 0.407E+02 -.838E+01 0.143E+00 -.293E+01 0.103E+01 -.262E-03 0.582E-03 -.138E-03
0.114E+02 0.390E+01 0.261E+02 -.118E+02 -.421E+01 -.293E+02 0.683E-01 0.352E+00 0.369E+01 0.281E-03 -.146E-03 -.455E-03
-.130E+02 0.357E+02 0.140E+02 0.137E+02 -.378E+02 -.155E+02 -.546E-01 0.273E+01 0.174E+01 -.133E-03 -.594E-03 -.352E-03
-.375E+02 -.388E+01 0.135E+02 0.402E+02 0.432E+01 -.153E+02 -.278E+01 -.276E+00 0.166E+01 -.851E-04 -.247E-03 -.272E-03
0.115E+02 -.382E+02 -.763E+01 -.122E+02 0.403E+02 0.856E+01 -.474E-01 -.292E+01 -.105E+01 0.225E-03 0.569E-03 0.131E-03
-----------------------------------------------------------------------------------------------
0.251E-01 -.154E+01 0.318E-02 0.107E-13 -.711E-14 -.178E-14 -.253E-01 0.154E+01 -.439E-02 -.998E-04 -.230E-02 -.416E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.48532 3.10239 1.71437 -0.075222 -0.044913 -0.393456
4.16409 3.12822 2.45465 0.077866 -0.044856 0.386493
1.45419 3.20006 2.37547 0.077384 0.168570 0.135407
2.46556 2.06483 2.41228 -0.681161 0.588771 -0.258591
4.20671 3.00769 3.66020 0.377863 0.054735 -0.501940
4.14167 4.30352 1.99272 0.805108 -0.756095 0.113433
2.44660 2.98757 0.50786 -0.379373 0.042043 0.507889
4.21772 2.09563 1.75071 0.660632 0.613895 0.262651
5.19149 3.26256 1.79411 -0.083035 0.162167 -0.133297
2.46928 4.27526 2.18316 -0.780063 -0.784317 -0.118588
-----------------------------------------------------------------------------------
total drift: -0.000323 0.005023 -0.001252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -37.8321656281 eV
energy without entropy= -37.8460674982 energy(sigma->0) = -37.83679958
d Force = 0.2960965E-01[-0.330E-02, 0.625E-01] d Energy = 0.3159736E-01-0.199E-02
d Force =-0.5412800E+01[-0.553E+01,-0.530E+01] d Ewald =-0.5411781E+01-0.102E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1577011E+00 (-0.2937606E+00)
number of electron 14.0000012 magnetization
augmentation part 0.1357211 magnetization
free energy = -0.379898665897E+02 energy without entropy= -0.380107117541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4259494E-02 (-0.4966497E-02)
number of electron 14.0000012 magnetization
augmentation part 0.1359987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
1.7020
free energy = -0.379941260841E+02 energy without entropy= -0.380154250756E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.4961781E-04 (-0.1693315E-03)
number of electron 14.0000012 magnetization
augmentation part 0.1358753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
1.0447 2.4110
free energy = -0.379940764663E+02 energy without entropy= -0.380163682531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4332674E-04 (-0.3288297E-04)
number of electron 14.0000012 magnetization
augmentation part 0.1358632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7359
1.0076 2.3770 1.8232
free energy = -0.379941197930E+02 energy without entropy= -0.380167592014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.1041169E-05 (-0.3176778E-05)
number of electron 14.0000012 magnetization
augmentation part 0.1358632 magnetization
free energy = -0.379941187519E+02 energy without entropy= -0.380168005775E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1498 2 -34.1493 3 -40.6649 4 -40.1801 5 -38.3213
6 -40.3942 7 -38.3199 8 -40.1807 9 -40.6644 10 -40.3961
E-fermi : -5.4829 XC(G=0): -4.6157 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.0635 2.00000
2 -11.5005 2.00000
3 -8.9148 2.00000
4 -6.8227 2.00000
5 -6.6785 2.00000
6 -6.0666 2.00029
7 -5.6618 2.02101
8 -0.4813 -0.00000
9 -0.1996 -0.00000
10 1.7071 0.00000
11 3.1280 0.00000
12 3.3741 0.00000
13 3.9539 0.00000
14 4.0431 0.00000
15 5.4331 0.00000
16 5.8069 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.0415 2.00000
2 -11.5861 2.00000
3 -8.9073 2.00000
4 -6.6896 2.00000
5 -6.6790 2.00000
6 -5.9090 2.01025
7 -5.6911 2.05780
8 -0.9980 -0.00000
9 -0.2637 -0.00000
10 1.0418 0.00000
11 2.7338 0.00000
12 3.5001 0.00000
13 4.6552 0.00000
14 5.4651 0.00000
15 5.5177 0.00000
16 5.9500 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.0540 2.00000
2 -11.4945 2.00000
3 -8.9845 2.00000
4 -6.8203 2.00000
5 -6.6765 2.00000
6 -6.0597 2.00035
7 -5.7227 2.07071
8 -0.0888 0.00000
9 0.3640 0.00000
10 1.7358 0.00000
11 2.6280 0.00000
12 3.3790 0.00000
13 3.5498 0.00000
14 4.1296 0.00000
15 4.1778 0.00000
16 5.1704 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.0318 2.00000
2 -11.5784 2.00000
3 -8.9742 2.00000
4 -6.6869 2.00000
5 -6.6744 2.00000
6 -5.9015 2.01170
7 -5.7565 2.06573
8 -0.9533 -0.00000
9 0.6402 0.00000
10 1.5744 0.00000
11 2.6084 0.00000
12 3.0163 0.00000
13 3.3052 0.00000
14 4.0512 0.00000
15 5.1537 0.00000
16 6.2066 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -13.8833 2.00000
2 -11.3738 2.00000
3 -8.8300 2.00000
4 -8.1392 2.00000
5 -6.5942 2.00000
6 -5.7924 2.05094
7 -5.5780 1.71297
8 -0.1545 0.00000
9 0.0749 0.00000
10 1.9681 0.00000
11 2.8576 0.00000
12 3.4912 0.00000
13 4.0839 0.00000
14 4.2396 0.00000
15 4.7227 0.00000
16 5.0583 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.8633 2.00000
2 -11.4567 2.00000
3 -8.8241 2.00000
4 -8.1279 2.00000
5 -6.4237 2.00000
6 -5.7358 2.07045
7 -5.6000 1.82695
8 -0.8243 -0.00000
9 0.2105 0.00000
10 1.7502 0.00000
11 2.9702 0.00000
12 3.0540 0.00000
13 3.9388 0.00000
14 4.8671 0.00000
15 5.1242 0.00000
16 5.9553 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -13.8747 2.00000
2 -11.3684 2.00000
3 -8.8912 2.00000
4 -8.1347 2.00000
5 -6.5908 2.00000
6 -5.7879 2.05304
7 -5.6310 1.94646
8 -0.0770 0.00000
9 0.8359 0.00000
10 1.7420 0.00000
11 2.5514 0.00000
12 3.2401 0.00000
13 4.0518 0.00000
14 4.5273 0.00000
15 4.8975 0.00000
16 5.0505 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -13.8747 2.00000
2 -11.3684 2.00000
3 -8.8912 2.00000
4 -8.1348 2.00000
5 -6.5909 2.00000
6 -5.7877 2.05311
7 -5.6309 1.94622
8 -0.0774 0.00000
9 0.8251 0.00000
10 1.7628 0.00000
11 2.5531 0.00000
12 3.2407 0.00000
13 4.0440 0.00000
14 4.4960 0.00000
15 4.8977 0.00000
16 5.0560 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.8532 2.00000
2 -11.4487 2.00000
3 -8.8838 2.00000
4 -8.1226 2.00000
5 -6.4211 2.00000
6 -5.7348 2.07056
7 -5.6524 2.00246
8 -0.7816 -0.00000
9 0.9906 0.00000
10 2.0059 0.00000
11 2.2226 0.00000
12 3.2982 0.00000
13 3.9157 0.00000
14 4.4779 0.00000
15 4.8462 0.00000
16 5.3480 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.8532 2.00000
2 -11.4487 2.00000
3 -8.8837 2.00000
4 -8.1227 2.00000
5 -6.4212 2.00000
6 -5.7343 2.07061
7 -5.6526 2.00307
8 -0.7818 -0.00000
9 0.9804 0.00000
10 2.0270 0.00000
11 2.2188 0.00000
12 3.3063 0.00000
13 3.8995 0.00000
14 4.4778 0.00000
15 4.8577 0.00000
16 5.3231 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.710 10.235 0.002 0.011 0.002 0.004 0.018 0.003
10.235 15.610 0.003 0.017 0.003 0.005 0.027 0.005
0.002 0.003 -2.302 -0.000 0.000 -3.948 -0.000 0.000
0.011 0.017 -0.000 -2.302 0.001 -0.000 -3.947 0.003
0.002 0.003 0.000 0.001 -2.303 0.000 0.003 -3.949
0.004 0.005 -3.948 -0.000 0.000 -6.573 -0.000 0.001
0.018 0.027 -0.000 -3.947 0.003 -0.000 -6.572 0.005
0.003 0.005 0.000 0.003 -3.949 0.001 0.005 -6.573
total augmentation occupancy for first ion, spin component: 1
3.697 -1.003 0.015 0.241 -0.322 -0.013 -0.132 0.106
-1.003 0.279 -0.023 -0.180 0.093 0.009 0.067 -0.028
0.015 -0.023 3.491 0.011 -0.078 -0.927 -0.006 0.027
0.241 -0.180 0.011 3.902 -0.270 -0.006 -1.041 0.093
-0.322 0.093 -0.078 -0.270 2.947 0.027 0.092 -0.785
-0.013 0.009 -0.927 -0.006 0.027 0.249 0.003 -0.009
-0.132 0.067 -0.006 -1.041 0.092 0.003 0.280 -0.030
0.106 -0.028 0.027 0.093 -0.785 -0.009 -0.030 0.211
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 14.25847 -83.08102 113.67986 1.10875 -0.10930 -7.35342
Hartree 81.47560 1.46481 164.44806 0.89473 0.04972 2.37787
E(xc) -42.38144 -42.69651 -42.62909 0.00501 -0.00137 -0.09875
Local -178.01739 3.13506 -356.87836 -2.05918 -0.01035 0.67607
n-local -23.59133 -24.29447 -23.90029 0.00879 -0.00209 0.02663
augment 0.97136 0.92885 0.91007 0.00050 0.00020 0.00707
Kinetic 142.39014 136.21441 137.70056 0.09755 0.07150 4.21069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5194610 -2.9148015 -1.2551300 0.0561440 -0.0016887 -0.1538229
in kB 4.9248725 -27.6344638 -11.8995560 0.5322863 -0.0160099 -1.4583539
external PRESSURE = -11.5363825 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.309E+02 0.182E+01 0.203E+02 -.317E+02 -.275E+01 -.249E+02 0.118E+01 0.846E+00 0.430E+01 -.743E-02 0.207E-02 0.719E-03
-.309E+02 0.930E+00 -.203E+02 0.318E+02 -.185E+01 0.249E+02 -.120E+01 0.824E+00 -.429E+01 0.732E-02 0.209E-02 -.666E-03
0.373E+02 -.260E+01 -.140E+02 -.399E+02 0.293E+01 0.157E+02 0.272E+01 -.178E+00 -.169E+01 -.352E-02 0.761E-03 0.278E-03
0.119E+02 0.360E+02 -.141E+02 -.124E+02 -.384E+02 0.158E+02 0.735E-02 0.277E+01 -.179E+01 -.286E-02 -.495E-03 0.370E-03
-.114E+02 0.384E+01 -.262E+02 0.119E+02 -.417E+01 0.296E+02 -.870E-01 0.378E+00 -.377E+01 0.231E-02 0.567E-03 0.834E-03
-.101E+02 -.386E+02 0.773E+01 0.106E+02 0.412E+02 -.881E+01 0.119E+00 -.301E+01 0.109E+01 0.276E-02 0.929E-03 -.159E-03
0.112E+02 0.394E+01 0.263E+02 -.117E+02 -.427E+01 -.296E+02 0.743E-01 0.359E+00 0.377E+01 -.229E-02 0.592E-03 -.791E-03
-.131E+02 0.356E+02 0.142E+02 0.137E+02 -.380E+02 -.159E+02 -.989E-01 0.276E+01 0.180E+01 0.295E-02 -.510E-03 -.386E-03
-.372E+02 -.405E+01 0.140E+02 0.398E+02 0.446E+01 -.157E+02 -.271E+01 -.278E+00 0.169E+01 0.356E-02 0.773E-03 -.316E-03
0.114E+02 -.383E+02 -.790E+01 -.119E+02 0.409E+02 0.899E+01 -.211E-01 -.300E+01 -.110E+01 -.288E-02 0.861E-03 0.133E-03
-----------------------------------------------------------------------------------------------
0.246E-01 -.148E+01 -.875E-02 0.124E-13 0.213E-13 -.888E-14 -.237E-01 0.148E+01 0.825E-02 -.951E-04 0.764E-02 0.172E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.47510 3.10019 1.70185 0.332745 -0.080238 -0.257536
4.17441 3.12632 2.46698 -0.329024 -0.093423 0.259034
1.45225 3.20802 2.38588 0.130376 0.143048 0.032095
2.43267 2.08209 2.40714 -0.546978 0.347986 -0.126583
4.22396 3.00756 3.66414 0.419458 0.047067 -0.386740
4.18106 4.28084 1.99359 0.610879 -0.437952 0.010544
2.42936 2.98698 0.50406 -0.421690 0.031010 0.386904
4.24999 2.11410 1.75596 0.531946 0.367700 0.126544
5.19317 3.27044 1.78378 -0.132504 0.136075 -0.032125
2.43065 4.25118 2.18216 -0.595206 -0.461273 -0.012137
-----------------------------------------------------------------------------------
total drift: 0.000755 0.004492 -0.000477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -37.9941187519 eV
energy without entropy= -38.0168005775 energy(sigma->0) = -38.00167936
d Force = 0.1614682E+00[ 0.131E+00, 0.192E+00] d Energy = 0.1619531E+00-0.485E-03
d Force = 0.7584365E+00[ 0.714E+00, 0.803E+00] d Ewald = 0.7581127E+00 0.324E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.161953 1 .order -0.161468 -0.191698 -0.131238
(g-gl).g = 0.259E+00 g.g = 0.263E+00 gl.gl = 0.168E+01
g(Force) = 0.263E+00 g(Stress)= 0.000E+00 ortho = 0.192E-01
gamma = 0.15435
trial = 0.72028
opt step = 2.09204 (harmonic = 2.28376) maximal distance =0.11439292
next E = -38.122437 (d E = -0.29027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1572478E+00 (-0.1089354E+01)
number of electron 14.0000003 magnetization
augmentation part 0.1355613 magnetization
free energy = -0.381513676146E+02 energy without entropy= -0.381630392932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1529732E-01 (-0.2042482E-01)
number of electron 14.0000003 magnetization
augmentation part 0.1370178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6900
1.6900
free energy = -0.381666649377E+02 energy without entropy= -0.381800511933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.4373054E-03 (-0.6487172E-03)
number of electron 14.0000003 magnetization
augmentation part 0.1369214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
1.0321 2.4597
free energy = -0.381662276323E+02 energy without entropy= -0.381817667303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1035450E-03 (-0.7430855E-04)
number of electron 14.0000003 magnetization
augmentation part 0.1368861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8297
0.9931 2.6218 1.8741
free energy = -0.381663311773E+02 energy without entropy= -0.381830708529E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.2832796E-04 (-0.1289532E-04)
number of electron 14.0000003 magnetization
augmentation part 0.1369247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
2.7868 1.0024 1.2127 2.0154
free energy = -0.381663028493E+02 energy without entropy= -0.381834407504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1281880E-04 (-0.2001193E-05)
number of electron 14.0000003 magnetization
augmentation part 0.1369208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
3.0481 2.3942 0.9924 1.0600 1.7007
free energy = -0.381662900305E+02 energy without entropy= -0.381835248584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5129824E-05 (-0.4701729E-06)
number of electron 14.0000003 magnetization
augmentation part 0.1369208 magnetization
free energy = -0.381662849007E+02 energy without entropy= -0.381835712120E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1340 2 -34.1325 3 -40.8807 4 -40.0381 5 -38.5597
6 -40.3704 7 -38.5627 8 -40.0443 9 -40.8802 10 -40.3761
E-fermi : -5.4883 XC(G=0): -4.6112 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.0289 2.00000
2 -11.8900 2.00000
3 -8.6076 2.00000
4 -6.9588 2.00000
5 -6.8140 2.00000
6 -5.9230 2.00877
7 -5.8824 2.01757
8 -0.1761 -0.00000
9 0.0168 0.00000
10 1.7231 0.00000
11 2.9905 0.00000
12 3.3273 0.00000
13 3.9623 0.00000
14 4.0485 0.00000
15 5.4917 0.00000
16 5.8513 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.0014 2.00000
2 -11.9740 2.00000
3 -8.5962 2.00000
4 -6.8869 2.00000
5 -6.8148 2.00000
6 -5.9138 2.01035
7 -5.6906 2.05262
8 -0.9352 -0.00000
9 0.1271 0.00000
10 1.0770 0.00000
11 2.6176 0.00000
12 3.4073 0.00000
13 4.5750 0.00000
14 5.6092 0.00000
15 5.6546 0.00000
16 6.1810 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.0204 2.00000
2 -11.8854 2.00000
3 -8.6729 2.00000
4 -6.9587 2.00000
5 -6.8123 2.00000
6 -5.9375 2.00666
7 -5.9137 2.01037
8 0.1127 0.00000
9 0.6138 0.00000
10 1.8568 0.00000
11 2.6702 0.00000
12 3.2498 0.00000
13 3.5414 0.00000
14 4.1623 0.00000
15 4.2062 0.00000
16 5.2748 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -13.9927 2.00000
2 -11.9673 2.00000
3 -8.6587 2.00000
4 -6.8857 2.00000
5 -6.8103 2.00000
6 -5.9716 2.00334
7 -5.6832 2.04460
8 -0.8962 -0.00000
9 1.0273 0.00000
10 1.5800 0.00000
11 2.5963 0.00000
12 3.0043 0.00000
13 3.4739 0.00000
14 3.9898 0.00000
15 5.2945 0.00000
16 6.1216 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -13.8495 2.00000
2 -11.7676 2.00000
3 -8.5299 2.00000
4 -8.2077 2.00000
5 -6.6575 2.00000
6 -5.8304 2.03617
7 -5.7534 2.06818
8 0.0665 0.00000
9 0.4450 0.00000
10 1.9534 0.00000
11 2.9191 0.00000
12 3.3271 0.00000
13 4.0710 0.00000
14 4.1885 0.00000
15 4.7721 0.00000
16 4.9941 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.8239 2.00000
2 -11.8484 2.00000
3 -8.5205 2.00000
4 -8.1958 2.00000
5 -6.5875 2.00000
6 -5.8295 2.03658
7 -5.6129 1.86028
8 -0.7175 -0.00000
9 0.6483 0.00000
10 1.7375 0.00000
11 2.9847 0.00000
12 3.0422 0.00000
13 4.0104 0.00000
14 4.7260 0.00000
15 4.8827 0.00000
16 5.9411 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -13.8421 2.00000
2 -11.7629 2.00000
3 -8.5818 2.00000
4 -8.2090 2.00000
5 -6.6556 2.00000
6 -5.8636 2.02333
7 -5.7614 2.06589
8 0.1270 0.00000
9 1.1235 0.00000
10 1.9549 0.00000
11 2.4803 0.00000
12 3.2034 0.00000
13 3.9760 0.00000
14 4.4826 0.00000
15 4.9740 0.00000
16 5.1518 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -13.8421 2.00000
2 -11.7629 2.00000
3 -8.5818 2.00000
4 -8.2090 2.00000
5 -6.6557 2.00000
6 -5.8633 2.02344
7 -5.7616 2.06584
8 0.1269 0.00000
9 1.1123 0.00000
10 1.9749 0.00000
11 2.4836 0.00000
12 3.2052 0.00000
13 3.9719 0.00000
14 4.4534 0.00000
15 4.9733 0.00000
16 5.1336 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.8150 2.00000
2 -11.8418 2.00000
3 -8.5713 2.00000
4 -8.1957 2.00000
5 -6.5849 2.00000
6 -5.8797 2.01831
7 -5.6076 1.83717
8 -0.6838 -0.00000
9 1.3811 0.00000
10 2.1544 0.00000
11 2.2000 0.00000
12 3.2452 0.00000
13 3.9492 0.00000
14 4.6471 0.00000
15 4.7543 0.00000
16 5.1561 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.8150 2.00000
2 -11.8416 2.00000
3 -8.5712 2.00000
4 -8.1958 2.00000
5 -6.5850 2.00000
6 -5.8795 2.01836
7 -5.6075 1.83683
8 -0.6839 -0.00000
9 1.3660 0.00000
10 2.1512 0.00000
11 2.2298 0.00000
12 3.2489 0.00000
13 3.9357 0.00000
14 4.6438 0.00000
15 4.7638 0.00000
16 5.1374 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.709 10.235 0.003 0.011 -0.001 0.004 0.017 -0.001
10.235 15.610 0.004 0.016 -0.001 0.007 0.026 -0.002
0.003 0.004 -2.301 -0.000 0.000 -3.946 -0.001 0.001
0.011 0.016 -0.000 -2.302 0.002 -0.001 -3.948 0.003
-0.001 -0.001 0.000 0.002 -2.302 0.001 0.003 -3.947
0.004 0.007 -3.946 -0.001 0.001 -6.570 -0.001 0.002
0.017 0.026 -0.001 -3.948 0.003 -0.001 -6.573 0.007
-0.001 -0.002 0.001 0.003 -3.947 0.002 0.007 -6.569
total augmentation occupancy for first ion, spin component: 1
3.718 -1.007 0.033 0.241 -0.384 -0.021 -0.135 0.136
-1.007 0.280 -0.032 -0.186 0.131 0.012 0.070 -0.043
0.033 -0.032 3.622 0.022 -0.077 -0.958 -0.013 0.032
0.241 -0.186 0.022 4.005 -0.318 -0.013 -1.081 0.115
-0.384 0.131 -0.077 -0.318 2.759 0.032 0.114 -0.728
-0.021 0.012 -0.958 -0.013 0.032 0.255 0.006 -0.012
-0.135 0.070 -0.013 -1.081 0.114 0.006 0.294 -0.039
0.136 -0.043 0.032 0.115 -0.728 -0.012 -0.039 0.195
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 14.81721 -90.25273 119.08706 1.06774 -0.16567 -10.49288
Hartree 85.51726 -3.48473 163.59274 0.91745 0.03773 1.83054
E(xc) -42.53562 -42.83693 -42.73429 0.00479 -0.00171 -0.11009
Local -183.91369 15.09068 -359.53652 -2.06185 0.04685 3.53782
n-local -23.73728 -24.81318 -23.96517 0.01580 -0.00195 0.05997
augment 0.99378 0.93562 0.92462 0.00084 0.00002 0.00714
Kinetic 142.30096 139.28826 136.55213 0.06058 0.08808 4.70244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1433119 -0.6589518 -0.6653670 0.0053545 0.0033442 -0.4650663
in kB -10.8394385 -6.2473482 -6.3081691 0.0507648 0.0317051 -4.4091712
external PRESSURE = -7.7983186 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.270E+02 0.240E+01 0.217E+02 -.268E+02 -.350E+01 -.259E+02 0.530E+00 0.933E+00 0.464E+01 0.913E-03 -.132E-02 0.653E-03
-.271E+02 0.161E+01 -.217E+02 0.269E+02 -.273E+01 0.259E+02 -.559E+00 0.935E+00 -.461E+01 -.752E-03 -.138E-02 -.628E-03
0.368E+02 -.285E+01 -.148E+02 -.391E+02 0.313E+01 0.164E+02 0.261E+01 -.158E+00 -.174E+01 -.387E-03 -.271E-03 0.142E-03
0.119E+02 0.358E+02 -.146E+02 -.124E+02 -.388E+02 0.165E+02 0.563E-01 0.286E+01 -.195E+01 0.136E-03 0.542E-03 -.359E-03
-.112E+02 0.388E+01 -.264E+02 0.117E+02 -.427E+01 0.303E+02 -.127E+00 0.391E+00 -.388E+01 -.221E-03 -.210E-03 -.386E-03
-.984E+01 -.389E+02 0.832E+01 0.102E+02 0.422E+02 -.963E+01 0.111E+00 -.319E+01 0.123E+01 0.332E-03 -.773E-03 0.550E-04
0.111E+02 0.398E+01 0.264E+02 -.116E+02 -.436E+01 -.303E+02 0.116E+00 0.373E+00 0.388E+01 0.258E-03 -.197E-03 0.352E-03
-.130E+02 0.354E+02 0.148E+02 0.136E+02 -.383E+02 -.167E+02 -.150E+00 0.285E+01 0.197E+01 -.118E-03 0.548E-03 0.375E-03
-.367E+02 -.429E+01 0.147E+02 0.390E+02 0.465E+01 -.164E+02 -.260E+01 -.254E+00 0.173E+01 0.376E-03 -.291E-03 -.117E-03
0.111E+02 -.386E+02 -.850E+01 -.116E+02 0.419E+02 0.983E+01 -.774E-02 -.319E+01 -.125E+01 -.289E-03 -.735E-03 -.392E-04
-----------------------------------------------------------------------------------------------
0.271E-01 -.155E+01 -.299E-01 0.888E-14 0.711E-14 -.178E-14 -.270E-01 0.156E+01 0.312E-01 0.247E-03 -.409E-02 0.481E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.45564 3.09601 1.67802 0.768129 -0.167957 0.455812
4.19408 3.12269 2.49046 -0.765610 -0.183565 -0.427939
1.44856 3.22318 2.40570 0.308655 0.116332 -0.101629
2.37003 2.11497 2.39735 -0.505257 -0.093544 -0.047665
4.25682 3.00730 3.67165 0.356811 0.006730 -0.003353
4.25607 4.23766 1.99524 0.495569 0.160070 -0.069956
2.39653 2.98584 0.49682 -0.357993 -0.006643 -0.013108
4.31145 2.14928 1.76595 0.502086 -0.081801 0.039816
5.19637 3.28546 1.76412 -0.305248 0.108528 0.097470
2.35707 4.20533 2.18024 -0.497142 0.141850 0.070551
-----------------------------------------------------------------------------------
total drift: 0.000335 0.003849 0.001394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.1662849007 eV
energy without entropy= -38.1835712120 energy(sigma->0) = -38.17204700
d Force = 0.1693917E+00[ 0.888E-01, 0.250E+00] d Energy = 0.1721661E+00-0.277E-02
d Force = 0.1207528E+01[ 0.106E+01, 0.136E+01] d Ewald = 0.1205767E+01 0.176E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2613212E+00 (-0.4374488E+01)
number of electron 14.0000014 magnetization
augmentation part 0.1338456 magnetization
free energy = -0.379049688577E+02 energy without entropy= -0.379124062161E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8721573E-01 (-0.9499008E-01)
number of electron 14.0000014 magnetization
augmentation part 0.1391352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
1.5456
free energy = -0.379921845891E+02 energy without entropy= -0.379996527932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1838271E-02 (-0.2070798E-02)
number of electron 14.0000014 magnetization
augmentation part 0.1388162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
1.0038 2.4484
free energy = -0.379940228598E+02 energy without entropy= -0.380014830500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1488234E-02 (-0.3117598E-03)
number of electron 14.0000014 magnetization
augmentation part 0.1385874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7615
1.0073 2.4695 1.8078
free energy = -0.379955110941E+02 energy without entropy= -0.380029597260E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1190331E-03 (-0.5428146E-04)
number of electron 14.0000014 magnetization
augmentation part 0.1386761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
2.7075 1.0085 1.2400 1.9059
free energy = -0.379956301273E+02 energy without entropy= -0.380030671986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5767814E-04 (-0.6038416E-05)
number of electron 14.0000014 magnetization
augmentation part 0.1386674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
0.9810 1.0558 2.5530 2.5530 2.0218
free energy = -0.379956878054E+02 energy without entropy= -0.380031190709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.4807559E-05 (-0.2024215E-05)
number of electron 14.0000014 magnetization
augmentation part 0.1386674 magnetization
free energy = -0.379956829979E+02 energy without entropy= -0.380031099712E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1453 2 -34.1410 3 -41.3224 4 -39.9963 5 -38.8555
6 -40.7271 7 -38.8687 8 -40.0110 9 -41.3217 10 -40.7394
E-fermi : -4.9329 XC(G=0): -4.6055 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.1889 2.00000
2 -12.7475 2.00000
3 -8.2472 2.00000
4 -7.2243 2.00000
5 -7.0777 2.00000
6 -6.1895 2.00000
7 -5.4193 2.00312
8 0.2078 -0.00000
9 0.5317 0.00000
10 1.7301 0.00000
11 2.7997 0.00000
12 3.2549 0.00000
13 3.9671 0.00000
14 4.0572 0.00000
15 5.1213 0.00000
16 5.7638 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.1492 2.00000
2 -12.8289 2.00000
3 -8.2250 2.00000
4 -7.1996 2.00000
5 -7.0795 2.00000
6 -6.2244 2.00000
7 -5.1175 2.03039
8 -0.7849 -0.00000
9 0.7326 0.00000
10 1.2334 0.00000
11 2.3125 0.00000
12 3.2647 0.00000
13 4.4257 0.00000
14 5.7682 0.00000
15 5.8083 0.00000
16 5.8635 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.1824 2.00000
2 -12.7444 2.00000
3 -8.2962 2.00000
4 -7.2341 2.00000
5 -7.0772 2.00000
6 -6.2316 2.00000
7 -5.4111 2.00372
8 0.5930 0.00000
9 0.8605 0.00000
10 1.8831 0.00000
11 2.9232 0.00000
12 3.0994 0.00000
13 3.4932 0.00000
14 4.1790 0.00000
15 4.2854 0.00000
16 5.1116 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.1423 2.00000
2 -12.8239 2.00000
3 -8.2705 2.00000
4 -7.2073 2.00000
5 -7.0767 2.00000
6 -6.2719 2.00000
7 -5.1107 2.01878
8 -0.7373 -0.00000
9 1.5656 0.00000
10 1.6358 0.00000
11 2.3485 0.00000
12 3.0568 0.00000
13 3.9079 0.00000
14 3.9619 0.00000
15 5.4165 0.00000
16 5.7554 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.0259 2.00000
2 -12.6396 2.00000
3 -8.4502 2.00000
4 -7.9914 2.00000
5 -7.0096 2.00000
6 -6.1161 2.00000
7 -5.3460 2.01288
8 0.6076 0.00000
9 0.9237 0.00000
10 1.9600 0.00000
11 2.9138 0.00000
12 3.0463 0.00000
13 3.9332 0.00000
14 4.1859 0.00000
15 4.7976 0.00000
16 4.8567 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.9886 2.00000
2 -12.7162 2.00000
3 -8.4326 2.00000
4 -7.9757 2.00000
5 -7.0154 2.00000
6 -6.1477 2.00000
7 -5.0940 1.98280
8 -0.4371 -0.00000
9 1.3145 0.00000
10 1.7619 0.00000
11 2.8022 0.00000
12 3.1029 0.00000
13 4.1025 0.00000
14 4.2534 0.00000
15 4.6337 0.00000
16 5.8681 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.0208 2.00000
2 -12.6358 2.00000
3 -8.4517 2.00000
4 -8.0345 2.00000
5 -7.0105 2.00000
6 -6.1541 2.00000
7 -5.3396 2.01432
8 0.6238 0.00000
9 1.3826 0.00000
10 2.1971 0.00000
11 2.5275 0.00000
12 3.0173 0.00000
13 3.8958 0.00000
14 4.4043 0.00000
15 5.0444 0.00000
16 5.1137 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.0209 2.00000
2 -12.6357 2.00000
3 -8.4516 2.00000
4 -8.0344 2.00000
5 -7.0107 2.00000
6 -6.1540 2.00000
7 -5.3397 2.01432
8 0.6228 0.00000
9 1.3819 0.00000
10 2.1906 0.00000
11 2.5450 0.00000
12 3.0210 0.00000
13 3.8957 0.00000
14 4.3822 0.00000
15 5.0377 0.00000
16 5.1015 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.9822 2.00000
2 -12.7121 2.00000
3 -8.4336 2.00000
4 -8.0159 2.00000
5 -7.0149 2.00000
6 -6.1877 2.00000
7 -5.0885 1.96841
8 -0.4107 -0.00000
9 1.7720 0.00000
10 2.1610 0.00000
11 2.4365 0.00000
12 3.2562 0.00000
13 3.9699 0.00000
14 4.2858 0.00000
15 4.8459 0.00000
16 5.2078 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.9822 2.00000
2 -12.7120 2.00000
3 -8.4335 2.00000
4 -8.0161 2.00000
5 -7.0151 2.00000
6 -6.1875 2.00000
7 -5.0884 1.96803
8 -0.4106 -0.00000
9 1.7532 0.00000
10 2.1480 0.00000
11 2.4919 0.00000
12 3.2460 0.00000
13 3.9496 0.00000
14 4.3222 0.00000
15 4.7824 0.00000
16 5.2353 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.712 10.239 0.004 0.011 -0.006 0.006 0.018 -0.008
10.239 15.616 0.006 0.017 -0.008 0.009 0.026 -0.013
0.004 0.006 -2.301 -0.001 0.001 -3.947 -0.002 0.002
0.011 0.017 -0.001 -2.303 0.003 -0.002 -3.951 0.006
-0.006 -0.008 0.001 0.003 -2.301 0.002 0.006 -3.944
0.006 0.009 -3.947 -0.002 0.002 -6.571 -0.004 0.004
0.018 0.026 -0.002 -3.951 0.006 -0.004 -6.579 0.011
-0.008 -0.013 0.002 0.006 -3.944 0.004 0.011 -6.563
total augmentation occupancy for first ion, spin component: 1
3.754 -1.015 0.055 0.221 -0.519 -0.034 -0.138 0.197
-1.015 0.283 -0.047 -0.197 0.209 0.018 0.076 -0.071
0.055 -0.047 3.684 0.048 -0.082 -0.970 -0.030 0.043
0.221 -0.197 0.048 4.243 -0.348 -0.030 -1.169 0.144
-0.519 0.209 -0.082 -0.348 2.528 0.044 0.144 -0.654
-0.034 0.018 -0.970 -0.030 0.044 0.257 0.013 -0.018
-0.138 0.076 -0.030 -1.169 0.144 0.013 0.325 -0.053
0.197 -0.071 0.043 0.144 -0.654 -0.018 -0.053 0.173
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 16.88626 -105.16167 130.38696 1.01971 -0.30962 -18.13257
Hartree 93.76619 -14.45038 162.86673 0.96297 0.00664 0.55690
E(xc) -42.83050 -43.10888 -42.93503 0.00475 -0.00268 -0.14925
Local -196.90708 41.58563 -366.92902 -2.10475 0.19485 10.10909
n-local -24.23341 -25.50106 -24.20247 0.01977 -0.00159 -0.01302
augment 1.03445 0.96393 0.95529 0.00110 0.00012 0.00403
Kinetic 143.13992 144.11368 134.89214 -0.02461 0.13654 6.90712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7301129 3.8553188 0.4486647 -0.1210628 0.0242531 -0.7176963
in kB -35.3642163 36.5512606 4.2536721 -1.1477648 0.2299377 -6.8042892
external PRESSURE = 1.8135721 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.188E+02 0.310E+01 0.233E+02 -.166E+02 -.467E+01 -.273E+02 -.489E+00 0.115E+01 0.555E+01 -.476E-03 -.496E-02 0.300E-03
-.189E+02 0.254E+01 -.234E+02 0.167E+02 -.417E+01 0.274E+02 0.451E+00 0.119E+01 -.550E+01 0.105E-02 -.496E-02 -.401E-03
0.357E+02 -.311E+01 -.166E+02 -.377E+02 0.313E+01 0.179E+02 0.248E+01 -.142E-01 -.186E+01 -.951E-03 -.141E-02 -.576E-03
0.120E+02 0.352E+02 -.156E+02 -.126E+02 -.393E+02 0.181E+02 0.203E+00 0.296E+01 -.223E+01 0.112E-03 0.342E-03 -.115E-02
-.107E+02 0.398E+01 -.268E+02 0.114E+02 -.444E+01 0.317E+02 -.195E+00 0.424E+00 -.413E+01 0.433E-03 -.849E-03 -.154E-02
-.957E+01 -.392E+02 0.910E+01 0.977E+01 0.442E+02 -.110E+02 0.929E-01 -.349E+01 0.143E+01 0.967E-03 -.141E-02 0.356E-03
0.106E+02 0.407E+01 0.269E+02 -.113E+02 -.453E+01 -.318E+02 0.183E+00 0.406E+00 0.415E+01 -.340E-03 -.871E-03 0.140E-02
-.131E+02 0.348E+02 0.157E+02 0.138E+02 -.388E+02 -.183E+02 -.299E+00 0.295E+01 0.225E+01 -.243E-04 0.459E-03 0.123E-02
-.357E+02 -.456E+01 0.166E+02 0.377E+02 0.466E+01 -.179E+02 -.248E+01 -.111E+00 0.186E+01 0.875E-03 -.145E-02 0.680E-03
0.108E+02 -.388E+02 -.929E+01 -.111E+02 0.439E+02 0.112E+02 0.147E-01 -.349E+01 -.145E+01 -.858E-03 -.123E-02 -.302E-03
-----------------------------------------------------------------------------------------------
0.375E-01 -.195E+01 -.780E-01 0.178E-13 -.711E-14 0.000E+00 -.410E-01 0.197E+01 0.791E-01 0.791E-03 -.164E-01 -.429E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.41671 3.08764 1.63035 1.716489 -0.422182 1.538194
4.23342 3.11544 2.53741 -1.709922 -0.442486 -1.456123
1.44118 3.25350 2.44534 0.504496 0.001572 -0.600450
2.24475 2.18074 2.37776 -0.369354 -1.073242 0.311682
4.32253 3.00678 3.68668 0.451690 -0.035454 0.736092
4.40608 4.15129 1.99854 0.291433 1.561980 -0.448653
2.33086 2.98358 0.48233 -0.455697 -0.047847 -0.789860
4.43438 2.21963 1.78593 0.405129 -1.081142 -0.340305
5.20279 3.31549 1.72480 -0.491037 -0.013597 0.590086
2.20993 4.11364 2.17640 -0.343228 1.552398 0.459338
-----------------------------------------------------------------------------------
total drift: -0.002705 0.003933 0.001020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -37.9956829979 eV
energy without entropy= -38.0031099712 energy(sigma->0) = -37.99815866
d Force =-0.1565464E+00[-0.491E+00, 0.178E+00] d Energy =-0.1706019E+00 0.141E-01
d Force = 0.1546539E+01[ 0.982E+00, 0.211E+01] d Ewald = 0.1540011E+01 0.653E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1505984E+00 (-0.2367536E+01)
number of electron 14.0000012 magnetization
augmentation part 0.1359095 magnetization
free energy = -0.381462861574E+02 energy without entropy= -0.381561012784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3754863E-01 (-0.4509953E-01)
number of electron 14.0000012 magnetization
augmentation part 0.1371283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
1.4984
free energy = -0.381838347830E+02 energy without entropy= -0.381933553931E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.9769644E-03 (-0.8597860E-03)
number of electron 14.0000012 magnetization
augmentation part 0.1372748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
1.0222 2.4918
free energy = -0.381848117474E+02 energy without entropy= -0.381941847953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5972773E-03 (-0.1522219E-03)
number of electron 14.0000012 magnetization
augmentation part 0.1373817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
2.5319 1.0113 1.6882
free energy = -0.381854090247E+02 energy without entropy= -0.381947321055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.6200371E-04 (-0.3310669E-04)
number of electron 14.0000012 magnetization
augmentation part 0.1373542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
2.6694 1.0209 1.6754 1.4576
free energy = -0.381853470210E+02 energy without entropy= -0.381946949484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4099567E-06 (-0.3846826E-05)
number of electron 14.0000012 magnetization
augmentation part 0.1373542 magnetization
free energy = -0.381853474310E+02 energy without entropy= -0.381946962587E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1195 2 -34.1172 3 -40.9745 4 -40.0439 5 -38.6150
6 -40.4554 7 -38.6209 8 -40.0523 9 -40.9742 10 -40.4621
E-fermi : -5.3338 XC(G=0): -4.6060 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.0422 2.00000
2 -12.1087 2.00000
3 -8.4909 2.00000
4 -7.0257 2.00000
5 -6.8623 2.00000
6 -5.9992 2.00003
7 -5.7910 2.00571
8 -0.0481 -0.00000
9 0.1437 0.00000
10 1.7341 0.00000
11 2.9318 0.00000
12 3.3130 0.00000
13 3.9666 0.00000
14 4.0561 0.00000
15 5.4596 0.00000
16 5.7962 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.0115 2.00000
2 -12.1916 2.00000
3 -8.4771 2.00000
4 -6.9712 2.00000
5 -6.8631 2.00000
6 -6.0304 2.00001
7 -5.5352 2.05159
8 -0.8969 -0.00000
9 0.3059 0.00000
10 1.1093 0.00000
11 2.5530 0.00000
12 3.3736 0.00000
13 4.5361 0.00000
14 5.6685 0.00000
15 5.7173 0.00000
16 6.2071 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.0341 2.00000
2 -12.1046 2.00000
3 -8.5533 2.00000
4 -7.0268 2.00000
5 -6.8607 2.00000
6 -6.0491 2.00001
7 -5.7833 2.00665
8 0.2315 0.00000
9 0.7067 0.00000
10 1.8948 0.00000
11 2.7225 0.00000
12 3.2016 0.00000
13 3.5388 0.00000
14 4.1703 0.00000
15 4.2287 0.00000
16 5.2972 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.0033 2.00000
2 -12.1855 2.00000
3 -8.5365 2.00000
4 -6.9712 2.00000
5 -6.8590 2.00000
6 -6.0847 2.00000
7 -5.5278 2.04345
8 -0.8584 -0.00000
9 1.1962 0.00000
10 1.5917 0.00000
11 2.5566 0.00000
12 3.0146 0.00000
13 3.5923 0.00000
14 3.9681 0.00000
15 5.3508 0.00000
16 6.0392 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -13.8663 2.00000
2 -11.9901 2.00000
3 -8.4372 2.00000
4 -8.1940 2.00000
5 -6.7234 2.00000
6 -5.9211 2.00027
7 -5.6814 2.03386
8 0.1975 0.00000
9 0.6022 0.00000
10 1.9547 0.00000
11 2.9455 0.00000
12 3.2403 0.00000
13 4.0484 0.00000
14 4.1862 0.00000
15 4.7985 0.00000
16 4.9512 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.8377 2.00000
2 -12.0695 2.00000
3 -8.4248 2.00000
4 -8.1823 2.00000
5 -6.6853 2.00000
6 -5.9436 2.00014
7 -5.4832 1.95042
8 -0.6504 -0.00000
9 0.8472 0.00000
10 1.7399 0.00000
11 2.9457 0.00000
12 3.0695 0.00000
13 4.0487 0.00000
14 4.6204 0.00000
15 4.8030 0.00000
16 5.9330 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -13.8595 2.00000
2 -11.9857 2.00000
3 -8.4772 2.00000
4 -8.2052 2.00000
5 -6.7220 2.00000
6 -5.9646 2.00008
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12 3.1700 0.00000
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k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -13.8595 2.00000
2 -11.9857 2.00000
3 -8.4772 2.00000
4 -8.2052 2.00000
5 -6.7221 2.00000
6 -5.9645 2.00008
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14 4.4345 0.00000
15 5.0137 0.00000
16 5.1457 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.8294 2.00000
2 -12.0636 2.00000
3 -8.4643 2.00000
4 -8.1914 2.00000
5 -6.6829 2.00000
6 -5.9909 2.00003
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12 3.2323 0.00000
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14 4.6118 0.00000
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16 5.1055 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.8294 2.00000
2 -12.0635 2.00000
3 -8.4642 2.00000
4 -8.1916 2.00000
5 -6.6830 2.00000
6 -5.9907 2.00003
7 -5.4774 1.93174
8 -0.6203 -0.00000
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12 3.2327 0.00000
13 3.9481 0.00000
14 4.6345 0.00000
15 4.7611 0.00000
16 5.1005 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.709 10.235 0.003 0.011 -0.002 0.005 0.017 -0.003
10.235 15.609 0.004 0.016 -0.003 0.007 0.026 -0.005
0.003 0.004 -2.301 -0.000 0.001 -3.946 -0.001 0.001
0.011 0.016 -0.000 -2.301 0.002 -0.001 -3.947 0.004
-0.002 -0.003 0.001 0.002 -2.301 0.001 0.004 -3.945
0.005 0.007 -3.946 -0.001 0.001 -6.569 -0.002 0.002
0.017 0.026 -0.001 -3.947 0.004 -0.002 -6.572 0.008
-0.003 -0.005 0.001 0.004 -3.945 0.002 0.008 -6.565
total augmentation occupancy for first ion, spin component: 1
3.729 -1.010 0.042 0.239 -0.419 -0.026 -0.137 0.152
-1.010 0.281 -0.037 -0.190 0.152 0.014 0.072 -0.050
0.042 -0.037 3.640 0.030 -0.077 -0.963 -0.018 0.034
0.239 -0.190 0.030 4.075 -0.319 -0.018 -1.106 0.121
-0.419 0.152 -0.077 -0.319 2.705 0.034 0.120 -0.710
-0.026 0.014 -0.963 -0.018 0.034 0.256 0.008 -0.013
-0.137 0.072 -0.018 -1.106 0.120 0.008 0.303 -0.042
0.152 -0.050 0.034 0.121 -0.710 -0.013 -0.042 0.189
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 15.22593 -94.13405 122.03983 1.05017 -0.19966 -12.35097
Hartree 87.88862 -6.61058 163.46507 0.93320 0.02982 1.55301
E(xc) -42.60881 -42.90610 -42.78389 0.00485 -0.00193 -0.11923
Local -187.64271 22.49065 -361.53562 -2.07763 0.08365 5.02944
n-local -23.89648 -24.94524 -24.02785 0.01646 -0.00130 0.02398
augment 1.00276 0.94296 0.93099 0.00093 0.00019 0.00585
Kinetic 142.57390 140.33755 136.13274 0.03436 0.09809 5.33928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0427235 0.5892598 -0.3646733 -0.0376750 0.0088563 -0.5186396
in kB -19.3665227 5.5866165 -3.4573716 -0.3571871 0.0839646 -4.9170853
external PRESSURE = -5.7457593 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.249E+02 0.267E+01 0.222E+02 -.241E+02 -.386E+01 -.263E+02 0.263E+00 0.964E+00 0.487E+01 0.459E-02 -.241E-02 -.295E-04
-.250E+02 0.194E+01 -.222E+02 0.242E+02 -.316E+01 0.264E+02 -.297E+00 0.978E+00 -.484E+01 -.459E-02 -.226E-02 -.119E-03
0.365E+02 -.296E+01 -.152E+02 -.387E+02 0.319E+01 0.168E+02 0.256E+01 -.136E+00 -.177E+01 0.278E-02 -.869E-03 -.499E-03
0.119E+02 0.357E+02 -.149E+02 -.124E+02 -.389E+02 0.170E+02 0.956E-01 0.289E+01 -.203E+01 0.247E-02 -.138E-02 -.360E-03
-.111E+02 0.391E+01 -.265E+02 0.116E+02 -.432E+01 0.307E+02 -.141E+00 0.400E+00 -.394E+01 -.245E-02 -.742E-03 -.597E-03
-.978E+01 -.390E+02 0.856E+01 0.101E+02 0.428E+02 -.100E+02 0.939E-01 -.327E+01 0.129E+01 -.252E-02 0.119E-02 0.230E-03
0.110E+02 0.401E+01 0.266E+02 -.115E+02 -.441E+01 -.307E+02 0.129E+00 0.381E+00 0.395E+01 0.243E-02 -.758E-03 0.630E-03
-.130E+02 0.353E+02 0.150E+02 0.137E+02 -.385E+02 -.172E+02 -.190E+00 0.288E+01 0.204E+01 -.254E-02 -.138E-02 0.329E-03
-.364E+02 -.440E+01 0.152E+02 0.386E+02 0.471E+01 -.168E+02 -.256E+01 -.232E+00 0.177E+01 -.278E-02 -.760E-03 0.470E-03
0.110E+02 -.387E+02 -.875E+01 -.114E+02 0.424E+02 0.102E+02 0.106E-01 -.326E+01 -.131E+01 0.256E-02 0.118E-02 -.273E-03
-----------------------------------------------------------------------------------------------
0.307E-01 -.158E+01 -.410E-01 -.533E-14 0.000E+00 0.107E-13 -.324E-01 0.159E+01 0.423E-01 -.490E-04 -.819E-02 -.218E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.44529 3.09378 1.66535 1.077755 -0.231713 0.710880
4.20454 3.12077 2.50294 -1.075771 -0.248945 -0.669408
1.44660 3.23124 2.41624 0.362630 0.088053 -0.244467
2.33673 2.13245 2.39214 -0.437643 -0.345315 0.071537
4.27429 3.00716 3.67565 0.391159 -0.002482 0.174805
4.29594 4.21470 1.99611 0.391941 0.516698 -0.183750
2.37907 2.98524 0.49296 -0.391973 -0.015124 -0.200656
4.34413 2.16798 1.77126 0.445937 -0.340410 -0.084234
5.19808 3.29344 1.75367 -0.355705 0.075830 0.238094
2.31796 4.18096 2.17922 -0.408331 0.503408 0.187199
-----------------------------------------------------------------------------------
total drift: -0.001736 0.004637 0.001114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.1853474310 eV
energy without entropy= -38.1946962587 energy(sigma->0) = -38.18846371
d Force = 0.1879552E+00[ 0.156E-01, 0.360E+00] d Energy = 0.1896644E+00-0.171E-02
d Force =-0.1022192E+01[-0.132E+01,-0.721E+00] d Ewald =-0.1020182E+01-0.201E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1356047E+00 (-0.3335853E+00)
number of electron 14.0000015 magnetization
augmentation part 0.1362890 magnetization
free energy = -0.383209517448E+02 energy without entropy= -0.383310391881E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3284758E-03 (-0.4311304E-02)
number of electron 14.0000015 magnetization
augmentation part 0.1367799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
2.0345
free energy = -0.383206232690E+02 energy without entropy= -0.383305922811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.7224316E-03 (-0.5137152E-03)
number of electron 14.0000015 magnetization
augmentation part 0.1368482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
1.1254 2.1464
free energy = -0.383199008374E+02 energy without entropy= -0.383297425512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2971403E-04 (-0.8894961E-04)
number of electron 14.0000015 magnetization
augmentation part 0.1368558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
1.0736 2.3287 1.6175
free energy = -0.383199305514E+02 energy without entropy= -0.383297853960E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8267899E-05 (-0.5841136E-05)
number of electron 14.0000015 magnetization
augmentation part 0.1368558 magnetization
free energy = -0.383199388193E+02 energy without entropy= -0.383297938582E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.0931 2 -34.0917 3 -41.0915 4 -40.0467 5 -38.4959
6 -40.5033 7 -38.4927 8 -40.0505 9 -41.0885 10 -40.5137
E-fermi : -5.3010 XC(G=0): -4.6134 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.0836 2.00000
2 -12.3026 2.00000
3 -8.4330 2.00000
4 -6.9312 2.00000
5 -6.7530 2.00000
6 -6.0714 2.00000
7 -5.7260 2.01047
8 -0.0237 -0.00000
9 0.4362 0.00000
10 1.6204 0.00000
11 2.8535 0.00000
12 3.3044 0.00000
13 3.9182 0.00000
14 3.9914 0.00000
15 5.5227 0.00000
16 5.8326 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.0515 2.00000
2 -12.3823 2.00000
3 -8.4171 2.00000
4 -6.8775 2.00000
5 -6.7536 2.00000
6 -6.1042 2.00000
7 -5.4876 2.03345
8 -0.6933 -0.00000
9 0.3446 0.00000
10 1.0931 0.00000
11 2.5072 0.00000
12 3.2498 0.00000
13 4.5091 0.00000
14 5.7046 0.00000
15 5.7583 0.00000
16 6.1840 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.0758 2.00000
2 -12.2987 2.00000
3 -8.4944 2.00000
4 -6.9324 2.00000
5 -6.7513 2.00000
6 -6.1208 2.00000
7 -5.7190 2.01182
8 0.5367 0.00000
9 0.7169 0.00000
10 1.7872 0.00000
11 2.7196 0.00000
12 3.1031 0.00000
13 3.5368 0.00000
14 4.1335 0.00000
15 4.2018 0.00000
16 5.3557 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.0436 2.00000
2 -12.3764 2.00000
3 -8.4750 2.00000
4 -6.8775 2.00000
5 -6.7496 2.00000
6 -6.1585 2.00000
7 -5.4816 2.02379
8 -0.6492 -0.00000
9 1.2294 0.00000
10 1.5733 0.00000
11 2.5160 0.00000
12 2.9653 0.00000
13 3.6154 0.00000
14 3.8847 0.00000
15 5.4097 0.00000
16 5.8366 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -13.9137 2.00000
2 -12.1877 2.00000
3 -8.3674 2.00000
4 -8.0968 2.00000
5 -6.6449 2.00000
6 -5.9903 2.00001
7 -5.6326 2.04082
8 0.4893 0.00000
9 0.6336 0.00000
10 1.9039 0.00000
11 2.9712 0.00000
12 3.2109 0.00000
13 4.1081 0.00000
14 4.1750 0.00000
15 4.7174 0.00000
16 4.8399 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.8836 2.00000
2 -12.2637 2.00000
3 -8.3534 2.00000
4 -8.0833 2.00000
5 -6.6108 2.00000
6 -6.0160 2.00001
7 -5.4498 1.94856
8 -0.4111 -0.00000
9 0.8925 0.00000
10 1.7210 0.00000
11 2.9036 0.00000
12 3.1093 0.00000
13 4.0610 0.00000
14 4.6254 0.00000
15 4.8174 0.00000
16 5.8727 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -13.9071 2.00000
2 -12.1834 2.00000
3 -8.4102 2.00000
4 -8.1038 2.00000
5 -6.6436 2.00000
6 -6.0341 2.00000
7 -5.6277 2.04307
8 0.5373 0.00000
9 1.2537 0.00000
10 2.0431 0.00000
11 2.4668 0.00000
12 3.1484 0.00000
13 3.9288 0.00000
14 4.4482 0.00000
15 4.9600 0.00000
16 5.2110 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -13.9072 2.00000
2 -12.1833 2.00000
3 -8.4102 2.00000
4 -8.1038 2.00000
5 -6.6437 2.00000
6 -6.0339 2.00000
7 -5.6277 2.04306
8 0.5365 0.00000
9 1.2447 0.00000
10 2.0577 0.00000
11 2.4756 0.00000
12 3.1470 0.00000
13 3.9286 0.00000
14 4.4260 0.00000
15 4.9609 0.00000
16 5.1767 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.8758 2.00000
2 -12.2581 2.00000
3 -8.3955 2.00000
4 -8.0886 2.00000
5 -6.6084 2.00000
6 -6.0629 2.00000
7 -5.4451 1.93368
8 -0.3797 -0.00000
9 1.5717 0.00000
10 2.1759 0.00000
11 2.2688 0.00000
12 3.2215 0.00000
13 3.9104 0.00000
14 4.6315 0.00000
15 4.7997 0.00000
16 5.1311 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.8758 2.00000
2 -12.2580 2.00000
3 -8.3955 2.00000
4 -8.0888 2.00000
5 -6.6086 2.00000
6 -6.0626 2.00000
7 -5.4450 1.93321
8 -0.3797 -0.00000
9 1.5530 0.00000
10 2.1630 0.00000
11 2.3152 0.00000
12 3.2228 0.00000
13 3.8995 0.00000
14 4.6504 0.00000
15 4.7693 0.00000
16 5.1256 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.706 10.231 0.003 0.011 -0.004 0.005 0.017 -0.006
10.231 15.603 0.005 0.017 -0.006 0.008 0.026 -0.009
0.003 0.005 -2.301 -0.000 0.001 -3.945 -0.001 0.002
0.011 0.017 -0.000 -2.301 0.002 -0.001 -3.946 0.005
-0.004 -0.006 0.001 0.002 -2.300 0.002 0.005 -3.943
0.005 0.008 -3.945 -0.001 0.002 -6.567 -0.001 0.003
0.017 0.026 -0.001 -3.946 0.005 -0.001 -6.569 0.010
-0.006 -0.009 0.002 0.005 -3.943 0.003 0.010 -6.562
total augmentation occupancy for first ion, spin component: 1
3.717 -1.010 0.021 0.294 -0.436 -0.020 -0.156 0.164
-1.010 0.282 -0.035 -0.204 0.174 0.014 0.077 -0.058
0.021 -0.035 3.619 -0.018 -0.065 -0.960 -0.005 0.034
0.294 -0.204 -0.018 3.988 -0.265 -0.005 -1.082 0.110
-0.436 0.174 -0.065 -0.265 2.818 0.034 0.110 -0.743
-0.020 0.014 -0.960 -0.005 0.034 0.256 0.005 -0.014
-0.156 0.077 -0.005 -1.082 0.110 0.005 0.296 -0.041
0.164 -0.058 0.034 0.110 -0.743 -0.014 -0.041 0.199
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 18.71027 -95.26684 119.27866 1.10723 -0.23043 -12.53500
Hartree 88.92865 -7.59758 163.14799 0.95431 0.02728 1.47949
E(xc) -42.59656 -42.86107 -42.74727 0.00435 -0.00185 -0.12177
Local -191.93904 24.95666 -359.31911 -2.15722 0.10012 4.76013
n-local -23.91660 -24.82646 -23.94138 0.01261 0.00022 0.00866
augment 0.99305 0.93850 0.92984 0.00086 0.00022 0.00368
Kinetic 142.29523 139.98407 135.96053 0.03442 0.10308 5.72792
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1109294 0.7413454 -1.2766667 -0.0434450 -0.0013570 -0.6768849
in kB -20.0131651 7.0284999 -12.1037397 -0.4118908 -0.0128650 -6.4173671
external PRESSURE = -8.3628017 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.230E+02 0.259E+01 0.233E+02 -.215E+02 -.385E+01 -.275E+02 -.480E+00 0.123E+01 0.452E+01 -.708E-02 0.687E-02 0.193E-02
-.230E+02 0.191E+01 -.232E+02 0.216E+02 -.323E+01 0.275E+02 0.445E+00 0.126E+01 -.452E+01 0.711E-02 0.695E-02 -.163E-02
0.367E+02 -.312E+01 -.151E+02 -.388E+02 0.333E+01 0.165E+02 0.258E+01 -.858E-01 -.171E+01 -.401E-02 0.187E-02 0.661E-03
0.128E+02 0.358E+02 -.149E+02 -.135E+02 -.393E+02 0.171E+02 0.231E+00 0.297E+01 -.205E+01 -.330E-02 0.712E-03 0.118E-02
-.118E+02 0.366E+01 -.260E+02 0.124E+02 -.399E+01 0.296E+02 -.273E+00 0.356E+00 -.379E+01 0.300E-02 0.178E-02 0.131E-02
-.103E+02 -.391E+02 0.824E+01 0.107E+02 0.427E+02 -.963E+01 0.357E-01 -.327E+01 0.121E+01 0.231E-02 0.120E-02 -.419E-03
0.117E+02 0.378E+01 0.260E+02 -.123E+02 -.410E+01 -.295E+02 0.261E+00 0.340E+00 0.378E+01 -.298E-02 0.174E-02 -.144E-02
-.140E+02 0.353E+02 0.150E+02 0.148E+02 -.388E+02 -.173E+02 -.326E+00 0.294E+01 0.207E+01 0.340E-02 0.800E-03 -.111E-02
-.366E+02 -.455E+01 0.151E+02 0.387E+02 0.484E+01 -.165E+02 -.257E+01 -.182E+00 0.171E+01 0.398E-02 0.188E-02 -.569E-03
0.116E+02 -.387E+02 -.840E+01 -.121E+02 0.424E+02 0.982E+01 0.670E-01 -.327E+01 -.122E+01 -.235E-02 0.129E-02 0.505E-03
-----------------------------------------------------------------------------------------------
0.315E-01 -.232E+01 0.961E-02 -.231E-13 -.711E-14 0.000E+00 -.309E-01 0.229E+01 -.113E-01 0.773E-04 0.251E-01 0.428E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.46461 3.08579 1.67306 0.972988 -0.020655 0.260759
4.18536 3.11258 2.49615 -0.964947 -0.045282 -0.279340
1.45441 3.24049 2.41891 0.454230 0.133210 -0.296283
2.29656 2.13847 2.38953 -0.475636 -0.541210 0.207767
4.29959 3.00698 3.68367 0.297523 0.027580 -0.225588
4.34058 4.20846 1.99205 0.413571 0.421715 -0.187397
2.35376 2.98433 0.48439 -0.297166 0.018375 0.235950
4.38397 2.17517 1.77363 0.488581 -0.516033 -0.207977
5.19023 3.30231 1.75090 -0.461061 0.113953 0.298846
2.27356 4.17315 2.18325 -0.428082 0.408348 0.193263
-----------------------------------------------------------------------------------
total drift: 0.000632 -0.004443 -0.001308
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.3199388193 eV
energy without entropy= -38.3297938582 energy(sigma->0) = -38.32322383
d Force = 0.1345154E+00[ 0.124E+00, 0.145E+00] d Energy = 0.1345914E+00-0.760E-04
d Force = 0.4086547E+00[ 0.528E+00, 0.290E+00] d Ewald = 0.4096227E+00-0.968E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.134591 1 .order -0.134515 -0.144535 -0.124496
(g-gl).g = 0.304E+00 g.g = 0.275E+00 gl.gl = 0.263E+00
g(Force) = 0.275E+00 g(Stress)= 0.000E+00 ortho =-0.774E-02
gamma = 1.15692
trial = 0.54321
opt step = 2.17284 (harmonic = 3.91786) maximal distance =0.17853976
next E = -38.706573 (d E = -0.52123)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2670780E+00 (-0.3015613E+01)
number of electron 13.9999994 magnetization
augmentation part 0.1281933 magnetization
free energy = -0.385870085676E+02 energy without entropy= -0.385995093903E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.6901354E-02 (-0.4646694E-01)
number of electron 13.9999993 magnetization
augmentation part 0.1315292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
1.9085
free energy = -0.385939099215E+02 energy without entropy= -0.386065433133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.9271385E-02 (-0.3687130E-02)
number of electron 13.9999993 magnetization
augmentation part 0.1317621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
1.0645 2.2261
free energy = -0.385846385370E+02 energy without entropy= -0.385972123321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4752834E-03 (-0.6800699E-03)
number of electron 13.9999993 magnetization
augmentation part 0.1317620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
1.0243 2.2611 1.6977
free energy = -0.385851138203E+02 energy without entropy= -0.385976839705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1023321E-04 (-0.4863057E-04)
number of electron 13.9999993 magnetization
augmentation part 0.1318046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
2.4859 1.0487 1.4065 1.4065
free energy = -0.385851240536E+02 energy without entropy= -0.385976973080E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1975809E-05 (-0.1027671E-04)
number of electron 13.9999993 magnetization
augmentation part 0.1317650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
2.5574 2.1840 0.9898 1.3125 1.3125
free energy = -0.385851220777E+02 energy without entropy= -0.385976935062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1404416E-04 (-0.2112693E-05)
number of electron 13.9999993 magnetization
augmentation part 0.1317477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
2.8535 2.2144 1.4892 1.4892 1.0011 1.1300
free energy = -0.385851080336E+02 energy without entropy= -0.385976818163E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.3320260E-05 (-0.3581646E-06)
number of electron 13.9999993 magnetization
augmentation part 0.1317477 magnetization
free energy = -0.385851047133E+02 energy without entropy= -0.385976784986E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.0722 2 -34.0707 3 -41.4720 4 -39.9731 5 -38.1767
6 -40.6534 7 -38.1576 8 -39.9632 9 -41.4589 10 -40.6755
E-fermi : -5.3099 XC(G=0): -4.6318 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2502 2.00000
2 -12.8559 2.00000
3 -8.2514 2.00000
4 -6.6708 2.00000
5 -6.4158 2.00000
6 -6.1285 2.00000
7 -5.6117 2.05452
8 0.0580 0.00000
9 1.3311 0.00000
10 1.3523 0.00000
11 2.5533 0.00000
12 3.2589 0.00000
13 3.6612 0.00000
14 3.7488 0.00000
15 5.6705 0.00000
16 5.7083 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.2138 2.00000
2 -12.9291 2.00000
3 -8.2263 2.00000
4 -6.6079 2.00000
5 -6.4176 2.00000
6 -6.1676 2.00000
7 -5.4461 1.90615
8 -0.1722 -0.00000
9 0.4951 0.00000
10 1.1672 0.00000
11 2.3637 0.00000
12 2.8183 0.00000
13 4.4535 0.00000
14 5.3063 0.00000
15 5.9216 0.00000
16 5.9419 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2433 2.00000
2 -12.8520 2.00000
3 -8.3087 2.00000
4 -6.6746 2.00000
5 -6.4149 2.00000
6 -6.1771 2.00000
7 -5.6074 2.05643
8 0.7444 0.00000
9 1.4981 0.00000
10 1.5167 0.00000
11 2.6970 0.00000
12 2.7616 0.00000
13 3.5066 0.00000
14 4.0077 0.00000
15 4.1027 0.00000
16 5.3773 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.2065 2.00000
2 -12.9235 2.00000
3 -8.2792 2.00000
4 -6.6099 2.00000
5 -6.4164 2.00000
6 -6.2224 2.00000
7 -5.4437 1.89716
8 -0.0790 -0.00000
9 1.3681 0.00000
10 1.5930 0.00000
11 2.3922 0.00000
12 2.7302 0.00000
13 3.7123 0.00000
14 3.7518 0.00000
15 5.0430 0.00000
16 5.5069 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.0960 2.00000
2 -12.7505 2.00000
3 -8.1649 2.00000
4 -7.7792 2.00000
5 -6.4462 2.00000
6 -6.0476 2.00000
7 -5.5673 2.06981
8 0.7394 0.00000
9 1.3422 0.00000
10 1.8140 0.00000
11 2.9970 0.00000
12 3.1500 0.00000
13 4.0875 0.00000
14 4.2305 0.00000
15 4.3727 0.00000
16 4.6192 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0618 2.00000
2 -12.8193 2.00000
3 -8.1440 2.00000
4 -7.7604 2.00000
5 -6.4089 2.00000
6 -6.0792 2.00000
7 -5.4611 1.95593
8 0.2883 0.00000
9 1.0710 0.00000
10 1.7189 0.00000
11 2.7681 0.00000
12 3.2083 0.00000
13 4.1096 0.00000
14 4.4420 0.00000
15 4.8325 0.00000
16 5.7278 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.0904 2.00000
2 -12.7464 2.00000
3 -8.2095 2.00000
4 -7.7806 2.00000
5 -6.4466 2.00000
6 -6.0917 2.00000
7 -5.5657 2.07008
8 1.1498 0.00000
9 1.5900 0.00000
10 1.9839 0.00000
11 2.5473 0.00000
12 3.0735 0.00000
13 3.8408 0.00000
14 4.3282 0.00000
15 4.7907 0.00000
16 5.2806 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.0905 2.00000
2 -12.7463 2.00000
3 -8.2095 2.00000
4 -7.7805 2.00000
5 -6.4468 2.00000
6 -6.0914 2.00000
7 -5.5657 2.07007
8 1.1392 0.00000
9 1.5901 0.00000
10 1.9986 0.00000
11 2.5664 0.00000
12 3.0525 0.00000
13 3.8565 0.00000
14 4.3213 0.00000
15 4.7891 0.00000
16 5.2332 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0552 2.00000
2 -12.8146 2.00000
3 -8.1861 2.00000
4 -7.7607 2.00000
5 -6.4085 2.00000
6 -6.1272 2.00000
7 -5.4592 1.95022
8 0.3303 0.00000
9 1.7293 0.00000
10 2.1620 0.00000
11 2.4001 0.00000
12 3.1576 0.00000
13 3.7582 0.00000
14 4.5435 0.00000
15 4.8463 0.00000
16 5.1493 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0553 2.00000
2 -12.8145 2.00000
3 -8.1862 2.00000
4 -7.7608 2.00000
5 -6.4090 2.00000
6 -6.1266 2.00000
7 -5.4591 1.94996
8 0.3306 0.00000
9 1.7079 0.00000
10 2.1631 0.00000
11 2.4343 0.00000
12 3.1590 0.00000
13 3.7599 0.00000
14 4.5372 0.00000
15 4.8270 0.00000
16 5.1335 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.702 10.223 0.004 0.011 -0.009 0.006 0.017 -0.013
10.223 15.591 0.005 0.016 -0.013 0.009 0.025 -0.020
0.004 0.005 -2.301 -0.000 0.001 -3.946 -0.001 0.003
0.011 0.016 -0.000 -2.300 0.003 -0.001 -3.944 0.007
-0.009 -0.013 0.001 0.003 -2.301 0.003 0.007 -3.945
0.006 0.009 -3.946 -0.001 0.003 -6.568 -0.001 0.005
0.017 0.025 -0.001 -3.944 0.007 -0.001 -6.565 0.013
-0.013 -0.020 0.003 0.007 -3.945 0.005 0.013 -6.565
total augmentation occupancy for first ion, spin component: 1
3.654 -0.988 -0.039 0.434 -0.395 -0.003 -0.199 0.171
-0.988 0.279 -0.030 -0.235 0.211 0.012 0.087 -0.074
-0.039 -0.030 3.390 -0.141 0.027 -0.901 0.025 0.019
0.434 -0.235 -0.141 3.657 -0.109 0.026 -0.987 0.080
-0.395 0.211 0.027 -0.109 3.178 0.019 0.080 -0.855
-0.003 0.012 -0.901 0.026 0.019 0.241 -0.003 -0.013
-0.199 0.087 0.025 -0.987 0.080 -0.003 0.269 -0.036
0.171 -0.074 0.019 0.080 -0.855 -0.013 -0.036 0.234
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 33.71922 -101.85080 108.32258 1.41921 -0.28825 -13.00108
Hartree 92.55254 -11.27981 160.82933 1.02582 0.02126 1.16633
E(xc) -42.50883 -42.67958 -42.59768 0.00276 -0.00161 -0.13034
Local -208.68146 35.47539 -349.20604 -2.50298 0.12427 4.05209
n-local -23.55181 -24.21117 -23.35584 0.00845 -0.00059 -0.02179
augment 0.99096 0.95591 0.95667 0.00051 0.00048 0.00103
Kinetic 140.27193 138.89427 135.54584 0.01873 0.11289 6.65404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7933950 0.7182761 -4.0910790 -0.0275051 -0.0315311 -1.2797138
in kB -17.0027046 6.8097866 -38.7864406 -0.2607685 -0.2989384 -12.1326287
external PRESSURE = -16.3264528 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.187E+02 0.236E+01 0.264E+02 -.156E+02 -.374E+01 -.306E+02 -.303E+01 0.190E+01 0.334E+01 -.229E-02 0.684E-03 -.140E-02
-.189E+02 0.178E+01 -.262E+02 0.158E+02 -.327E+01 0.303E+02 0.298E+01 0.196E+01 -.343E+01 0.231E-02 0.683E-03 0.134E-02
0.370E+02 -.321E+01 -.148E+02 -.390E+02 0.329E+01 0.160E+02 0.267E+01 0.199E+00 -.159E+01 -.696E-03 0.245E-03 -.115E-03
0.158E+02 0.356E+02 -.143E+02 -.171E+02 -.396E+02 0.167E+02 0.666E+00 0.306E+01 -.203E+01 -.964E-03 -.140E-03 -.400E-05
-.136E+02 0.297E+01 -.240E+02 0.141E+02 -.312E+01 0.259E+02 -.572E+00 0.246E+00 -.327E+01 0.606E-03 0.162E-03 -.344E-04
-.117E+02 -.387E+02 0.684E+01 0.121E+02 0.420E+02 -.778E+01 0.870E-02 -.324E+01 0.866E+00 0.809E-03 0.817E-04 0.102E-03
0.135E+02 0.312E+01 0.239E+02 -.139E+02 -.328E+01 -.257E+02 0.556E+00 0.237E+00 0.323E+01 -.611E-03 0.167E-03 0.230E-04
-.168E+02 0.349E+02 0.145E+02 0.182E+02 -.388E+02 -.169E+02 -.748E+00 0.300E+01 0.203E+01 0.978E-03 -.105E-03 0.141E-04
-.369E+02 -.462E+01 0.148E+02 0.388E+02 0.477E+01 -.160E+02 -.265E+01 0.969E-01 0.158E+01 0.669E-03 0.221E-03 0.124E-03
0.128E+02 -.384E+02 -.695E+01 -.133E+02 0.417E+02 0.790E+01 0.889E-01 -.325E+01 -.875E+00 -.824E-03 0.952E-04 -.978E-04
-----------------------------------------------------------------------------------------------
0.345E-01 -.421E+01 0.135E+00 -.533E-14 -.711E-14 -.133E-13 -.286E-01 0.420E+01 -.136E+00 -.121E-04 0.209E-02 -.410E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52259 3.06183 1.69618 0.162331 0.516994 -0.849587
4.12782 3.08803 2.47579 -0.132655 0.467589 0.705898
1.47784 3.26825 2.42694 0.655500 0.280145 -0.361475
2.17606 2.15651 2.38170 -0.617101 -0.956667 0.375255
4.37550 3.00642 3.70774 -0.115217 0.087672 -1.332725
4.47448 4.18973 1.97988 0.413899 0.080374 -0.069738
2.27781 2.98158 0.45866 0.127419 0.084927 1.409759
4.50350 2.19675 1.78074 0.623389 -0.873618 -0.339260
5.16667 3.32891 1.74259 -0.698260 0.244104 0.383651
2.14034 4.14971 2.19533 -0.419307 0.068481 0.078222
-----------------------------------------------------------------------------------
total drift: 0.005893 -0.004404 -0.000756
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.5851047133 eV
energy without entropy= -38.5976784986 energy(sigma->0) = -38.58929598
d Force = 0.2514743E+00[ 0.129E+00, 0.373E+00] d Energy = 0.2651659E+00-0.137E-01
d Force = 0.2471868E+01[ 0.336E+01, 0.158E+01] d Ewald = 0.2531094E+01-0.592E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1035874E+01 (-0.1223102E+02)
number of electron 14.0000003 magnetization
augmentation part 0.1003560 magnetization
free energy = -0.375492341460E+02 energy without entropy= -0.375631949251E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1351790E+00 (-0.3191206E+00)
number of electron 14.0000004 magnetization
augmentation part 0.1119634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
1.5596
free energy = -0.376844131710E+02 energy without entropy= -0.376983023074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.6380909E-01 (-0.1238628E-01)
number of electron 14.0000004 magnetization
augmentation part 0.1126097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
1.0335 2.2143
free energy = -0.376206040807E+02 energy without entropy= -0.376356537729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.9581862E-04 (-0.2251447E-02)
number of electron 14.0000004 magnetization
augmentation part 0.1125312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
1.0357 2.2976 1.6242
free energy = -0.376205082621E+02 energy without entropy= -0.376362391995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1918423E-03 (-0.1055254E-03)
number of electron 14.0000004 magnetization
augmentation part 0.1123776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6360
2.5272 0.9979 1.2632 1.7555
free energy = -0.376207001043E+02 energy without entropy= -0.376363763672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3968940E-04 (-0.1584074E-04)
number of electron 14.0000004 magnetization
augmentation part 0.1123984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
2.5068 2.5068 0.9870 1.1440 1.7074
free energy = -0.376207397937E+02 energy without entropy= -0.376363796078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.3568636E-04 (-0.6242092E-05)
number of electron 14.0000004 magnetization
augmentation part 0.1124055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6921
2.8640 2.2433 0.9606 1.0235 1.6392 1.4217
free energy = -0.376207041074E+02 energy without entropy= -0.376363223283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.6663078E-05 (-0.1058858E-05)
number of electron 14.0000004 magnetization
augmentation part 0.1124055 magnetization
free energy = -0.376206974443E+02 energy without entropy= -0.376363397023E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.5574 2 -34.5421 3 -42.2195 4 -39.5695 5 -37.9723
6 -41.0702 7 -37.9727 8 -39.5343 9 -42.1630 10 -41.1309
E-fermi : -5.3432 XC(G=0): -4.6961 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6244 2.00000
2 -13.6345 2.00000
3 -8.2974 2.00000
4 -6.6827 2.00000
5 -6.0729 2.00000
6 -5.6653 2.04515
7 -5.4933 1.95259
8 0.0576 0.00000
9 1.2266 0.00000
10 1.5286 0.00000
11 2.2351 0.00000
12 2.6756 0.00000
13 3.0817 0.00000
14 3.1129 0.00000
15 5.2174 0.00000
16 5.7260 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.5803 2.00000
2 -13.7065 2.00000
3 -8.2363 2.00000
4 -6.5974 2.00000
5 -6.1136 2.00000
6 -5.7036 2.02868
7 -5.4718 1.87695
8 0.0296 0.00000
9 0.8100 0.00000
10 1.5413 0.00000
11 2.0135 0.00000
12 2.0550 0.00000
13 2.9667 0.00000
14 4.4671 0.00000
15 5.4942 0.00000
16 5.9933 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.6193 2.00000
2 -13.6304 2.00000
3 -8.3259 2.00000
4 -6.7213 2.00000
5 -6.0966 2.00000
6 -5.6938 2.03261
7 -5.4886 1.93795
8 0.5490 0.00000
9 1.3429 0.00000
10 1.5570 0.00000
11 2.1642 0.00000
12 3.0459 0.00000
13 3.3579 0.00000
14 3.5378 0.00000
15 3.8413 0.00000
16 5.3447 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.5744 2.00000
2 -13.7004 2.00000
3 -8.2630 2.00000
4 -6.6316 2.00000
5 -6.1489 2.00000
6 -5.7326 2.01889
7 -5.4679 1.86068
8 0.3421 0.00000
9 1.5883 0.00000
10 1.6312 0.00000
11 1.9866 0.00000
12 2.0989 0.00000
13 2.8307 0.00000
14 4.0992 0.00000
15 4.2527 0.00000
16 5.2402 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.4883 2.00000
2 -13.5387 2.00000
3 -8.1853 2.00000
4 -7.3221 2.00000
5 -6.5844 2.00000
6 -5.8041 2.00530
7 -5.5040 1.98233
8 0.7463 0.00000
9 1.5267 0.00000
10 2.2234 0.00000
11 2.7476 0.00000
12 3.1265 0.00000
13 3.2621 0.00000
14 3.6036 0.00000
15 4.1118 0.00000
16 5.1123 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
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2 -13.6056 2.00000
3 -8.1321 2.00000
4 -7.2889 2.00000
5 -6.5106 2.00000
6 -5.8747 2.00111
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k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.4839 2.00000
2 -13.5358 2.00000
3 -8.2100 2.00000
4 -7.3168 2.00000
5 -6.6161 2.00000
6 -5.8433 2.00231
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12 3.1646 0.00000
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k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
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2 -13.5357 2.00000
3 -8.2102 2.00000
4 -7.3167 2.00000
5 -6.6162 2.00000
6 -5.8434 2.00231
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12 3.1770 0.00000
13 3.5673 0.00000
14 4.0158 0.00000
15 4.7875 0.00000
16 4.9273 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.4418 2.00000
2 -13.6018 2.00000
3 -8.1549 2.00000
4 -7.2835 2.00000
5 -6.5386 2.00000
6 -5.9200 2.00035
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k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.4419 2.00000
2 -13.6018 2.00000
3 -8.1550 2.00000
4 -7.2834 2.00000
5 -6.5389 2.00000
6 -5.9197 2.00036
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11 2.4411 0.00000
12 2.9006 0.00000
13 3.0773 0.00000
14 4.2568 0.00000
15 4.4083 0.00000
16 5.0022 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.727 10.264 0.004 0.008 -0.010 0.007 0.012 -0.016
10.264 15.656 0.007 0.012 -0.014 0.011 0.018 -0.024
0.004 0.007 -2.317 -0.001 0.003 -3.975 -0.002 0.005
0.008 0.012 -0.001 -2.316 0.003 -0.002 -3.974 0.005
-0.010 -0.014 0.003 0.003 -2.319 0.005 0.005 -3.982
0.007 0.011 -3.975 -0.002 0.005 -6.623 -0.003 0.008
0.012 0.018 -0.002 -3.974 0.005 -0.003 -6.621 0.009
-0.016 -0.024 0.005 0.005 -3.982 0.008 0.009 -6.639
total augmentation occupancy for first ion, spin component: 1
3.529 -0.902 -0.070 0.626 0.120 0.006 -0.237 0.038
-0.902 0.249 -0.030 -0.253 0.135 0.013 0.089 -0.056
-0.070 -0.030 2.557 -0.216 0.283 -0.659 0.034 -0.026
0.626 -0.253 -0.216 2.953 0.287 0.037 -0.771 -0.022
0.120 0.135 0.283 0.287 3.747 -0.031 -0.020 -1.026
0.006 0.013 -0.659 0.037 -0.031 0.171 -0.003 -0.005
-0.237 0.089 0.034 -0.771 -0.020 -0.003 0.205 -0.011
0.038 -0.056 -0.026 -0.022 -1.026 -0.005 -0.011 0.287
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 72.42496 -121.02764 80.73169 2.26153 -0.12624 -8.17267
Hartree 102.02045 -20.89301 150.58694 1.16294 0.01991 0.15117
E(xc) -42.27102 -42.28092 -42.29196 -0.00063 -0.00142 -0.14680
Local -250.82410 64.33675 -317.96564 -3.35189 -0.00892 0.80729
n-local -21.70912 -22.76984 -21.63235 0.01010 0.00110 0.10436
augment 1.12054 1.08309 1.12704 -0.00002 0.00024 0.01299
Kinetic 134.49126 137.74634 136.45323 -0.04909 0.10997 6.60969
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6670397 1.6088379 -7.5769988 0.0329509 -0.0053544 -0.6339651
in kB 6.3240274 15.2529680 -71.8355270 0.3123984 -0.0507640 -6.0104557
external PRESSURE = -16.7528439 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.195E+02 0.313E+01 0.312E+02 -.166E+02 -.507E+01 -.347E+02 -.852E+01 0.208E+01 0.537E+00 -.147E-02 -.760E-03 -.183E-02
-.199E+02 0.226E+01 -.308E+02 0.171E+02 -.428E+01 0.343E+02 0.847E+01 0.226E+01 -.748E+00 0.111E-02 -.784E-03 0.179E-02
0.346E+02 -.141E+01 -.146E+02 -.373E+02 -.165E+00 0.163E+02 0.279E+01 0.165E+01 -.167E+01 0.351E-04 -.659E-03 -.447E-03
0.211E+02 0.324E+02 -.114E+02 -.223E+02 -.360E+02 0.127E+02 0.148E+01 0.261E+01 -.151E+01 -.175E-03 0.416E-03 -.577E-03
-.154E+02 0.189E+01 -.190E+02 0.150E+02 -.189E+01 0.185E+02 -.837E+00 0.116E+00 -.224E+01 0.218E-03 -.971E-05 -.443E-03
-.128E+02 -.374E+02 0.271E+01 0.119E+02 0.416E+02 -.215E+01 0.312E+00 -.365E+01 -.111E+00 0.178E-03 -.642E-03 0.467E-03
0.152E+02 0.213E+01 0.186E+02 -.147E+02 -.212E+01 -.180E+02 0.800E+00 0.121E+00 0.218E+01 -.239E-03 0.196E-04 0.508E-03
-.218E+02 0.315E+02 0.116E+02 0.230E+02 -.349E+02 -.128E+02 -.150E+01 0.252E+01 0.151E+01 0.192E-03 0.294E-03 0.527E-03
-.344E+02 -.275E+01 0.146E+02 0.370E+02 0.132E+01 -.162E+02 -.280E+01 0.150E+01 0.166E+01 0.609E-04 -.674E-03 0.393E-03
0.138E+02 -.372E+02 -.273E+01 -.131E+02 0.415E+02 0.217E+01 -.212E+00 -.371E+01 0.112E+00 -.178E-03 -.711E-03 -.487E-03
-----------------------------------------------------------------------------------------------
0.150E-01 -.548E+01 0.280E+00 0.888E-14 0.711E-14 0.178E-14 -.161E-01 0.549E+01 -.282E+00 -.272E-03 -.351E-02 -.952E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.63855 3.01390 1.74244 -5.608287 0.138650 -2.966164
4.01274 3.03892 2.43507 5.724889 0.241396 2.793938
1.52472 3.32377 2.44299 0.106010 0.068815 0.058024
1.93506 2.19260 2.36603 0.319853 -1.011352 -0.266184
4.52731 3.00532 3.75588 -1.236690 0.110569 -2.719449
4.74229 4.15227 1.95552 -0.532262 0.565867 0.452882
2.12592 2.97609 0.40719 1.244241 0.123988 2.783810
4.74257 2.23992 1.79495 -0.340527 -0.929859 0.323704
5.11955 3.38211 1.72598 -0.201390 0.068716 -0.009490
1.87390 4.10284 2.21949 0.524162 0.623211 -0.451072
-----------------------------------------------------------------------------------
total drift: -0.001371 0.000048 -0.001965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -37.6206974443 eV
energy without entropy= -37.6363397023 energy(sigma->0) = -37.62591153
d Force =-0.1264652E+01[-0.279E+01, 0.259E+00] d Energy =-0.9644073E+00-0.300E+00
d Force = 0.7336227E+01[ 0.795E+01, 0.672E+01] d Ewald = 0.8061970E+01-0.726E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.9291973E+00 (-0.1043367E+02)
number of electron 13.9999995 magnetization
augmentation part 0.1227479 magnetization
free energy = -0.385499013729E+02 energy without entropy= -0.385621871980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1202091E+00 (-0.2474743E+00)
number of electron 13.9999996 magnetization
augmentation part 0.1319342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7396
1.7396
free energy = -0.386701104985E+02 energy without entropy= -0.386827730148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.6737047E-01 (-0.2183878E-01)
number of electron 13.9999996 magnetization
augmentation part 0.1301141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
0.9256 2.2343
free energy = -0.386027400295E+02 energy without entropy= -0.386155992239E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4973379E-03 (-0.2007094E-02)
number of electron 13.9999996 magnetization
augmentation part 0.1301577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
1.0843 1.3817 2.3570
free energy = -0.386032373674E+02 energy without entropy= -0.386161415929E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1345901E-02 (-0.5007826E-03)
number of electron 13.9999996 magnetization
augmentation part 0.1305090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.3914 1.0326 1.2558 1.3539
free energy = -0.386018914666E+02 energy without entropy= -0.386147978422E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1786054E-04 (-0.5644597E-04)
number of electron 13.9999996 magnetization
augmentation part 0.1304276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
2.5686 1.8248 1.0347 1.3011 1.3011
free energy = -0.386018736061E+02 energy without entropy= -0.386147833172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.3883444E-04 (-0.4687944E-05)
number of electron 13.9999996 magnetization
augmentation part 0.1304304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
2.6466 2.0826 0.9942 1.0561 1.3649 1.3649
free energy = -0.386018347716E+02 energy without entropy= -0.386147464070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.1283996E-04 (-0.7908011E-06)
number of electron 13.9999996 magnetization
augmentation part 0.1304338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
3.2492 2.5271 1.9416 0.9904 1.0888 1.2692 1.2692
free energy = -0.386018219317E+02 energy without entropy= -0.386147333995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.3591096E-05 (-0.3188085E-06)
number of electron 13.9999996 magnetization
augmentation part 0.1304338 magnetization
free energy = -0.386018183406E+02 energy without entropy= -0.386147296346E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.0827 2 -34.0810 3 -41.5371 4 -39.9493 5 -38.1347
6 -40.6800 7 -38.1135 8 -39.9376 9 -41.5217 10 -40.7043
E-fermi : -5.3260 XC(G=0): -4.6358 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2834 2.00000
2 -12.9427 2.00000
3 -8.2237 2.00000
4 -6.6375 2.00000
5 -6.3647 2.00000
6 -6.1169 2.00000
7 -5.6050 2.06389
8 0.0695 0.00000
9 1.2997 0.00000
10 1.5006 0.00000
11 2.4923 0.00000
12 3.2476 0.00000
13 3.5959 0.00000
14 3.6961 0.00000
15 5.6652 0.00000
16 5.6902 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.2462 2.00000
2 -13.0152 2.00000
3 -8.1965 2.00000
4 -6.5714 2.00000
5 -6.3679 2.00000
6 -6.1564 2.00000
7 -5.4544 1.87607
8 -0.1102 -0.00000
9 0.5244 0.00000
10 1.2056 0.00000
11 2.3392 0.00000
12 2.7339 0.00000
13 4.4484 0.00000
14 5.1501 0.00000
15 5.9255 0.00000
16 5.9400 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2766 2.00000
2 -12.9387 2.00000
3 -8.2798 2.00000
4 -6.6424 2.00000
5 -6.3651 2.00000
6 -6.1646 2.00000
7 -5.6010 2.06528
8 0.7449 0.00000
9 1.4787 0.00000
10 1.6607 0.00000
11 2.6816 0.00000
12 2.7065 0.00000
13 3.4976 0.00000
14 3.9773 0.00000
15 4.0796 0.00000
16 5.3598 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.2391 2.00000
2 -13.0095 2.00000
3 -8.2484 2.00000
4 -6.5743 2.00000
5 -6.3695 2.00000
6 -6.2091 2.00000
7 -5.4524 1.86793
8 -0.0000 0.00000
9 1.3961 0.00000
10 1.6083 0.00000
11 2.3706 0.00000
12 2.6717 0.00000
13 3.7095 0.00000
14 3.7760 0.00000
15 4.8834 0.00000
16 5.5076 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.1314 2.00000
2 -12.8386 2.00000
3 -8.1346 2.00000
4 -7.7274 2.00000
5 -6.4251 2.00000
6 -6.0400 2.00001
7 -5.5693 2.07090
8 0.7568 0.00000
9 1.4441 0.00000
10 1.8439 0.00000
11 2.9922 0.00000
12 3.1417 0.00000
13 4.0592 0.00000
14 4.2141 0.00000
15 4.2836 0.00000
16 4.6414 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0965 2.00000
2 -12.9065 2.00000
3 -8.1121 2.00000
4 -7.7076 2.00000
5 -6.3846 2.00000
6 -6.0723 2.00000
7 -5.4802 1.96453
8 0.3929 0.00000
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10 1.7330 0.00000
11 2.7422 0.00000
12 3.2204 0.00000
13 4.1127 0.00000
14 4.3836 0.00000
15 4.8154 0.00000
16 5.6993 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.1260 2.00000
2 -12.8345 2.00000
3 -8.1787 2.00000
4 -7.7284 2.00000
5 -6.4262 2.00000
6 -6.0841 2.00000
7 -5.5682 2.07086
8 1.1795 0.00000
9 1.6800 0.00000
10 2.0030 0.00000
11 2.5703 0.00000
12 3.0588 0.00000
13 3.8218 0.00000
14 4.2880 0.00000
15 4.7705 0.00000
16 5.2793 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.1260 2.00000
2 -12.8345 2.00000
3 -8.1787 2.00000
4 -7.7283 2.00000
5 -6.4265 2.00000
6 -6.0839 2.00000
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8 1.1687 0.00000
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12 3.0322 0.00000
13 3.8415 0.00000
14 4.2823 0.00000
15 4.7688 0.00000
16 5.2304 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0901 2.00000
2 -12.9020 2.00000
3 -8.1534 2.00000
4 -7.7075 2.00000
5 -6.3850 2.00000
6 -6.1208 2.00000
7 -5.4786 1.95992
8 0.4404 0.00000
9 1.7598 0.00000
10 2.1654 0.00000
11 2.4283 0.00000
12 3.1384 0.00000
13 3.7319 0.00000
14 4.5054 0.00000
15 4.8501 0.00000
16 5.1347 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0902 2.00000
2 -12.9019 2.00000
3 -8.1535 2.00000
4 -7.7076 2.00000
5 -6.3856 2.00000
6 -6.1201 2.00000
7 -5.4785 1.95974
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10 2.1671 0.00000
11 2.4613 0.00000
12 3.1393 0.00000
13 3.7366 0.00000
14 4.4951 0.00000
15 4.8329 0.00000
16 5.1158 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.702 10.223 0.004 0.011 -0.009 0.006 0.016 -0.014
10.223 15.591 0.005 0.016 -0.014 0.009 0.024 -0.021
0.004 0.005 -2.302 -0.000 0.001 -3.947 -0.001 0.003
0.011 0.016 -0.000 -2.301 0.004 -0.001 -3.945 0.007
-0.009 -0.014 0.001 0.004 -2.301 0.003 0.007 -3.946
0.006 0.009 -3.947 -0.001 0.003 -6.569 -0.001 0.005
0.016 0.024 -0.001 -3.945 0.007 -0.001 -6.566 0.013
-0.014 -0.021 0.003 0.007 -3.946 0.005 0.013 -6.568
total augmentation occupancy for first ion, spin component: 1
3.642 -0.982 -0.048 0.454 -0.373 -0.000 -0.204 0.167
-0.982 0.277 -0.029 -0.238 0.213 0.012 0.088 -0.075
-0.048 -0.029 3.331 -0.156 0.048 -0.884 0.029 0.015
0.454 -0.238 -0.156 3.594 -0.081 0.030 -0.968 0.074
-0.373 0.213 0.048 -0.081 3.239 0.015 0.075 -0.874
-0.000 0.012 -0.884 0.030 0.015 0.236 -0.004 -0.012
-0.204 0.088 0.029 -0.968 0.075 -0.004 0.264 -0.035
0.167 -0.075 0.015 0.074 -0.874 -0.012 -0.035 0.240
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 36.78951 -103.33880 106.15007 1.48819 -0.29020 -12.97198
Hartree 93.24096 -11.99722 160.24134 1.03859 0.02049 1.09758
E(xc) -42.48928 -42.64458 -42.56892 0.00248 -0.00157 -0.13180
Local -211.97519 37.64281 -347.04100 -2.57339 0.12334 3.90911
n-local -23.44366 -24.08106 -23.22135 0.00848 -0.00031 -0.02271
augment 0.99484 0.96308 0.96578 0.00034 0.00050 0.00095
Kinetic 139.81585 138.72314 135.50890 0.01380 0.11347 6.75985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6529029 0.6814246 -4.5511078 -0.0215183 -0.0342842 -1.3589913
in kB -15.6707361 6.4604073 -43.1478529 -0.2040089 -0.3250392 -12.8842380
external PRESSURE = -17.4527273 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.183E+02 0.234E+01 0.269E+02 -.149E+02 -.375E+01 -.310E+02 -.349E+01 0.198E+01 0.312E+01 -.400E-03 0.642E-03 -.321E-03
-.185E+02 0.176E+01 -.266E+02 0.152E+02 -.329E+01 0.307E+02 0.344E+01 0.204E+01 -.323E+01 0.443E-03 0.660E-03 0.274E-03
0.370E+02 -.316E+01 -.148E+02 -.390E+02 0.319E+01 0.160E+02 0.268E+01 0.271E+00 -.158E+01 -.345E-03 0.377E-03 -.814E-04
0.163E+02 0.355E+02 -.142E+02 -.177E+02 -.395E+02 0.166E+02 0.742E+00 0.306E+01 -.201E+01 -.202E-03 -.234E-03 0.409E-05
-.139E+02 0.286E+01 -.236E+02 0.143E+02 -.299E+01 0.253E+02 -.610E+00 0.230E+00 -.318E+01 0.274E-03 0.847E-04 0.744E-04
-.118E+02 -.386E+02 0.655E+01 0.122E+02 0.419E+02 -.738E+01 0.236E-01 -.324E+01 0.798E+00 0.257E-03 0.339E-03 0.210E-04
0.137E+02 0.302E+01 0.235E+02 -.141E+02 -.315E+01 -.250E+02 0.592E+00 0.223E+00 0.314E+01 -.263E-03 0.692E-04 -.740E-04
-.173E+02 0.348E+02 0.144E+02 0.188E+02 -.386E+02 -.167E+02 -.820E+00 0.299E+01 0.201E+01 0.216E-03 -.210E-03 -.123E-04
-.368E+02 -.457E+01 0.148E+02 0.388E+02 0.467E+01 -.160E+02 -.267E+01 0.167E+00 0.157E+01 0.326E-03 0.385E-03 0.826E-04
0.130E+02 -.383E+02 -.665E+01 -.135E+02 0.416E+02 0.750E+01 0.724E-01 -.325E+01 -.806E+00 -.252E-03 0.341E-03 -.263E-04
-----------------------------------------------------------------------------------------------
0.341E-01 -.447E+01 0.152E+00 0.142E-13 0.000E+00 0.169E-13 -.305E-01 0.446E+01 -.151E+00 0.541E-04 0.245E-02 -.594E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.53245 3.05776 1.70011 -0.083368 0.569169 -1.006768
4.11804 3.08385 2.47233 0.116528 0.518668 0.849628
1.48183 3.27297 2.42830 0.668106 0.302030 -0.357416
2.15558 2.15958 2.38037 -0.621621 -0.995164 0.362582
4.38840 3.00633 3.71183 -0.201307 0.093976 -1.498960
4.49724 4.18655 1.97781 0.389091 0.034956 -0.035632
2.26491 2.98112 0.45428 0.216554 0.092719 1.581865
4.52382 2.20042 1.78195 0.625196 -0.904667 -0.321536
5.16266 3.33343 1.74118 -0.715812 0.264230 0.382075
2.11770 4.14573 2.19738 -0.393368 0.024084 0.044162
-----------------------------------------------------------------------------------
total drift: 0.003620 -0.003272 0.000741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.6018183406 eV
energy without entropy= -38.6147296346 energy(sigma->0) = -38.60612211
d Force = 0.1215390E+01[-0.121E+00, 0.255E+01] d Energy = 0.9811209E+00 0.234E+00
d Force =-0.6914504E+01[-0.655E+01,-0.728E+01] d Ewald =-0.7471757E+01 0.557E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.9592485E-01 (-0.1761348E+00)
number of electron 14.0000012 magnetization
augmentation part 0.1284812 magnetization
free energy = -0.386977467790E+02 energy without entropy= -0.387109348597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1460225E-02 (-0.2708595E-02)
number of electron 14.0000012 magnetization
augmentation part 0.1284619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1103
2.1103
free energy = -0.386992070038E+02 energy without entropy= -0.387124054097E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.4250091E-03 (-0.1310211E-03)
number of electron 14.0000012 magnetization
augmentation part 0.1285373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
0.9990 2.3817
free energy = -0.386987819948E+02 energy without entropy= -0.387119868400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.8246831E-06 (-0.8616306E-05)
number of electron 14.0000012 magnetization
augmentation part 0.1285373 magnetization
free energy = -0.386987811701E+02 energy without entropy= -0.387119862916E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1007 2 -34.0971 3 -41.6130 4 -39.8094 5 -38.1620
6 -40.7338 7 -38.1441 8 -39.8063 9 -41.5980 10 -40.7587
E-fermi : -5.3605 XC(G=0): -4.6416 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.3179 2.00000
2 -13.0498 2.00000
3 -8.1618 2.00000
4 -6.6021 2.00000
5 -6.4110 2.00000
6 -6.0489 2.00001
7 -5.6208 2.06927
8 0.0621 0.00000
9 1.3077 0.00000
10 1.7382 0.00000
11 2.4760 0.00000
12 3.2717 0.00000
13 3.4999 0.00000
14 3.6747 0.00000
15 5.6221 0.00000
16 5.6546 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.2800 2.00000
2 -13.1209 2.00000
3 -8.1320 2.00000
4 -6.5420 2.00000
5 -6.4163 2.00000
6 -6.0895 2.00000
7 -5.4805 1.84011
8 0.0030 0.00000
9 0.5462 0.00000
10 1.2698 0.00000
11 2.3628 0.00000
12 2.7228 0.00000
13 4.4471 0.00000
14 4.9018 0.00000
15 5.8806 0.00000
16 5.9710 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.3113 2.00000
2 -13.0456 2.00000
3 -8.2164 2.00000
4 -6.6104 2.00000
5 -6.4133 2.00000
6 -6.0964 2.00000
7 -5.6171 2.06994
8 0.7361 0.00000
9 1.4939 0.00000
10 1.9210 0.00000
11 2.6515 0.00000
12 2.7147 0.00000
13 3.5341 0.00000
14 3.9483 0.00000
15 4.0421 0.00000
16 5.2911 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.2729 2.00000
2 -13.1151 2.00000
3 -8.1825 2.00000
4 -6.5479 2.00000
5 -6.4199 2.00000
6 -6.1426 2.00000
7 -5.4789 1.83316
8 0.1487 0.00000
9 1.4293 0.00000
10 1.6408 0.00000
11 2.3982 0.00000
12 2.6840 0.00000
13 3.7030 0.00000
14 3.8047 0.00000
15 4.6441 0.00000
16 5.4484 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.1682 2.00000
2 -12.9470 2.00000
3 -8.0799 2.00000
4 -7.7074 2.00000
5 -6.4149 2.00000
6 -5.9869 2.00009
7 -5.6027 2.07086
8 0.7611 0.00000
9 1.5755 0.00000
10 1.9615 0.00000
11 2.9781 0.00000
12 3.1167 0.00000
13 4.0142 0.00000
14 4.1198 0.00000
15 4.2078 0.00000
16 4.7061 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.1325 2.00000
2 -13.0135 2.00000
3 -8.0555 2.00000
4 -7.6869 2.00000
5 -6.3859 2.00000
6 -6.0196 2.00003
7 -5.5195 1.97766
8 0.5771 0.00000
9 1.1431 0.00000
10 1.7487 0.00000
11 2.7259 0.00000
12 3.2014 0.00000
13 4.0862 0.00000
14 4.2817 0.00000
15 4.7591 0.00000
16 5.6625 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.1629 2.00000
2 -12.9430 2.00000
3 -8.1195 2.00000
4 -7.7126 2.00000
5 -6.4179 2.00000
6 -6.0318 2.00002
7 -5.6027 2.07086
8 1.1987 0.00000
9 1.8137 0.00000
10 2.0927 0.00000
11 2.6096 0.00000
12 3.0288 0.00000
13 3.7779 0.00000
14 4.2534 0.00000
15 4.7811 0.00000
16 5.2488 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.1630 2.00000
2 -12.9429 2.00000
3 -8.1195 2.00000
4 -7.7126 2.00000
5 -6.4182 2.00000
6 -6.0314 2.00002
7 -5.6028 2.07086
8 1.1896 0.00000
9 1.8102 0.00000
10 2.1117 0.00000
11 2.6337 0.00000
12 2.9969 0.00000
13 3.8018 0.00000
14 4.2474 0.00000
15 4.7781 0.00000
16 5.2034 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.1263 2.00000
2 -13.0091 2.00000
3 -8.0922 2.00000
4 -7.6908 2.00000
5 -6.3877 2.00000
6 -6.0699 2.00001
7 -5.5188 1.97588
8 0.6387 0.00000
9 1.7883 0.00000
10 2.1731 0.00000
11 2.4685 0.00000
12 3.1134 0.00000
13 3.6729 0.00000
14 4.4317 0.00000
15 4.8452 0.00000
16 5.0973 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.1264 2.00000
2 -13.0090 2.00000
3 -8.0923 2.00000
4 -7.6909 2.00000
5 -6.3883 2.00000
6 -6.0691 2.00001
7 -5.5188 1.97591
8 0.6394 0.00000
9 1.7688 0.00000
10 2.1774 0.00000
11 2.4956 0.00000
12 3.1143 0.00000
13 3.6798 0.00000
14 4.4151 0.00000
15 4.8359 0.00000
16 5.0737 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.702 10.223 0.004 0.010 -0.010 0.006 0.015 -0.016
10.223 15.591 0.006 0.015 -0.015 0.010 0.023 -0.023
0.004 0.006 -2.302 -0.001 0.002 -3.948 -0.001 0.003
0.010 0.015 -0.001 -2.301 0.004 -0.001 -3.946 0.007
-0.010 -0.015 0.002 0.004 -2.302 0.003 0.007 -3.948
0.006 0.010 -3.948 -0.001 0.003 -6.572 -0.002 0.006
0.015 0.023 -0.001 -3.946 0.007 -0.002 -6.569 0.014
-0.016 -0.023 0.003 0.007 -3.948 0.006 0.014 -6.571
total augmentation occupancy for first ion, spin component: 1
3.616 -0.970 -0.032 0.422 -0.349 -0.006 -0.193 0.164
-0.970 0.273 -0.034 -0.230 0.215 0.014 0.085 -0.076
-0.032 -0.034 3.193 -0.133 0.060 -0.845 0.020 0.015
0.422 -0.230 -0.133 3.562 -0.023 0.021 -0.958 0.061
-0.349 0.215 0.060 -0.023 3.289 0.015 0.061 -0.889
-0.006 0.014 -0.845 0.021 0.015 0.225 -0.001 -0.013
-0.193 0.085 0.020 -0.958 0.061 -0.001 0.261 -0.032
0.164 -0.076 0.015 0.061 -0.889 -0.013 -0.032 0.244
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 39.43923 -105.67251 104.77080 1.55061 -0.25142 -12.33174
Hartree 93.81533 -12.66362 159.30612 1.04538 0.02117 1.09127
E(xc) -42.48712 -42.60306 -42.55663 0.00199 -0.00164 -0.13493
Local -214.79066 40.28177 -345.03524 -2.63196 0.09567 3.19281
n-local -23.30885 -23.89719 -23.05218 0.00674 -0.00002 -0.01959
augment 1.00410 0.97881 0.97998 0.00014 0.00032 -0.00011
Kinetic 139.50347 138.31386 135.53704 0.01151 0.11582 6.91953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4104377 0.1521334 -4.6360417 -0.0155918 -0.0200954 -1.2827644
in kB -13.3719880 1.4423363 -43.9530886 -0.1478218 -0.1905189 -12.1615511
external PRESSURE = -18.6275801 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.175E+02 0.255E+01 0.266E+02 -.138E+02 -.412E+01 -.305E+02 -.405E+01 0.188E+01 0.324E+01 -.638E-02 0.284E-02 -.253E-02
-.176E+02 0.198E+01 -.264E+02 0.140E+02 -.366E+01 0.303E+02 0.400E+01 0.198E+01 -.332E+01 0.820E-02 0.222E-02 0.124E-02
0.369E+02 -.295E+01 -.149E+02 -.390E+02 0.283E+01 0.161E+02 0.271E+01 0.403E+00 -.159E+01 -.803E-02 0.182E-02 0.364E-02
0.168E+02 0.350E+02 -.138E+02 -.181E+02 -.386E+02 0.158E+02 0.793E+00 0.294E+01 -.190E+01 -.406E-02 -.354E-03 0.336E-02
-.143E+02 0.286E+01 -.237E+02 0.147E+02 -.299E+01 0.254E+02 -.693E+00 0.234E+00 -.318E+01 0.280E-02 0.725E-03 0.447E-02
-.120E+02 -.385E+02 0.628E+01 0.123E+02 0.418E+02 -.697E+01 0.565E-01 -.326E+01 0.718E+00 0.547E-02 0.135E-02 -.253E-02
0.141E+02 0.304E+01 0.236E+02 -.145E+02 -.317E+01 -.252E+02 0.677E+00 0.231E+00 0.316E+01 -.265E-02 0.831E-03 -.475E-02
-.178E+02 0.343E+02 0.140E+02 0.191E+02 -.378E+02 -.160E+02 -.870E+00 0.288E+01 0.191E+01 0.417E-02 0.375E-03 -.313E-02
-.367E+02 -.437E+01 0.149E+02 0.388E+02 0.433E+01 -.161E+02 -.271E+01 0.293E+00 0.158E+01 0.746E-02 0.147E-02 -.339E-02
0.132E+02 -.382E+02 -.639E+01 -.135E+02 0.414E+02 0.709E+01 0.381E-01 -.327E+01 -.727E+00 -.546E-02 0.200E-02 0.247E-02
-----------------------------------------------------------------------------------------------
0.425E-01 -.432E+01 0.118E+00 0.107E-13 0.711E-14 0.355E-14 -.409E-01 0.430E+01 -.115E+00 0.152E-02 0.133E-01 -.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54449 3.05720 1.69686 -0.382703 0.314063 -0.633081
4.10637 3.08275 2.47489 0.405907 0.298404 0.515191
1.49250 3.28156 2.42711 0.581820 0.283485 -0.312299
2.12398 2.15531 2.38165 -0.485431 -0.711674 0.120917
4.40340 3.00699 3.70472 -0.266244 0.101478 -1.417536
4.52987 4.18272 1.97484 0.317452 0.009921 0.026618
2.25002 2.98128 0.46172 0.280287 0.103120 1.486802
4.55524 2.19768 1.78085 0.489852 -0.654745 -0.098015
5.15157 3.34146 1.74252 -0.620494 0.252928 0.331240
2.08519 4.14078 2.20040 -0.320447 0.003021 -0.019836
-----------------------------------------------------------------------------------
total drift: 0.003050 -0.003249 0.001363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.6987811701 eV
energy without entropy= -38.7119862916 energy(sigma->0) = -38.70318288
d Force = 0.9643072E-01[ 0.814E-01, 0.111E+00] d Energy = 0.9696283E-01-0.532E-03
d Force = 0.1062139E+01[ 0.109E+01, 0.104E+01] d Ewald = 0.1063262E+01-0.112E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.096963 1 .order -0.096431 -0.111489 -0.081373
(g-gl).g = 0.574E+00 g.g = 0.566E+00 gl.gl = 0.275E+00
g(Force) = 0.566E+00 g(Stress)= 0.000E+00 ortho = 0.404E-01
gamma = 2.08711
trial = 0.17148
opt step = 0.52180 (harmonic = 0.63481) maximal distance =0.09928061
next E = -38.786439 (d E = -0.18462)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8731229E-01 (-0.7424209E+00)
number of electron 14.0000008 magnetization
augmentation part 0.1236632 magnetization
free energy = -0.387860942868E+02 energy without entropy= -0.388027938221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5980148E-02 (-0.1221109E-01)
number of electron 14.0000007 magnetization
augmentation part 0.1241219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
2.0461
free energy = -0.387920744344E+02 energy without entropy= -0.388087926018E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1980166E-02 (-0.6967450E-03)
number of electron 14.0000007 magnetization
augmentation part 0.1243709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
1.0044 2.3178
free energy = -0.387900942685E+02 energy without entropy= -0.388067682923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.5265315E-04 (-0.5871953E-04)
number of electron 14.0000007 magnetization
augmentation part 0.1243607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
1.0573 2.4739 1.5750
free energy = -0.387900416153E+02 energy without entropy= -0.388064873469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.2021154E-04 (-0.1350147E-04)
number of electron 14.0000007 magnetization
augmentation part 0.1243182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
2.4631 1.0500 1.4674 1.4674
free energy = -0.387900214038E+02 energy without entropy= -0.388062884518E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.3545317E-05 (-0.1753107E-05)
number of electron 14.0000007 magnetization
augmentation part 0.1243182 magnetization
free energy = -0.387900178585E+02 energy without entropy= -0.388063200136E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1697 2 -34.1646 3 -41.7805 4 -39.4999 5 -38.2487
6 -40.8521 7 -38.2388 8 -39.5168 9 -41.7697 10 -40.8744
E-fermi : -5.4824 XC(G=0): -4.6537 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.3935 2.00000
2 -13.2465 2.00000
3 -8.0707 2.00000
4 -6.5223 2.00000
5 -6.5110 2.00000
6 -5.8773 2.01736
7 -5.7119 2.06886
8 0.0449 0.00000
9 1.3573 0.00000
10 2.1683 0.00000
11 2.4396 0.00000
12 3.2142 0.00000
13 3.3177 0.00000
14 3.6258 0.00000
15 5.5057 0.00000
16 5.5528 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.3540 2.00000
2 -13.3156 2.00000
3 -8.0351 2.00000
4 -6.5296 2.00000
5 -6.4583 2.00000
6 -5.9238 2.00775
7 -5.5937 1.79893
8 0.1388 0.00000
9 0.5976 0.00000
10 1.4807 0.00000
11 2.4172 0.00000
12 2.6795 0.00000
13 4.3338 0.00000
14 4.4371 0.00000
15 5.7726 0.00000
16 6.0421 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.3875 2.00000
2 -13.2419 2.00000
3 -8.1197 2.00000
4 -6.5306 2.00000
5 -6.5244 2.00000
6 -5.9272 2.00728
7 -5.7089 2.06794
8 0.7114 0.00000
9 1.5514 0.00000
10 2.3462 0.00000
11 2.5539 0.00000
12 2.8116 0.00000
13 3.5984 0.00000
14 3.8545 0.00000
15 3.9490 0.00000
16 5.1466 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.3472 2.00000
2 -13.3095 2.00000
3 -8.0807 2.00000
4 -6.5344 2.00000
5 -6.4729 2.00000
6 -5.9812 2.00238
7 -5.5932 1.79633
8 0.3796 0.00000
9 1.5016 0.00000
10 1.7449 0.00000
11 2.4593 0.00000
12 2.6915 0.00000
13 3.7077 0.00000
14 3.8590 0.00000
15 4.1436 0.00000
16 5.3087 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.2479 2.00000
2 -13.1457 2.00000
3 -8.0237 2.00000
4 -7.6621 2.00000
5 -6.3877 2.00000
6 -5.8701 2.01942
7 -5.6920 2.05879
8 0.7659 0.00000
9 1.6957 0.00000
10 2.3049 0.00000
11 2.9278 0.00000
12 3.0707 0.00000
13 3.7328 0.00000
14 3.9991 0.00000
15 4.1302 0.00000
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k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.2107 2.00000
2 -13.2102 2.00000
3 -7.9965 2.00000
4 -7.6380 2.00000
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6 -5.8888 2.01440
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k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
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k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
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k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.2048 2.00000
2 -13.2058 2.00000
3 -8.0199 2.00000
4 -7.6523 2.00000
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k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.2049 2.00000
2 -13.2058 2.00000
3 -8.0200 2.00000
4 -7.6524 2.00000
5 -6.3842 2.00000
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16 4.9989 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.704 10.226 0.004 0.009 -0.011 0.007 0.014 -0.017
10.226 15.597 0.007 0.013 -0.016 0.011 0.021 -0.026
0.004 0.007 -2.305 -0.001 0.002 -3.952 -0.002 0.004
0.009 0.013 -0.001 -2.304 0.004 -0.002 -3.952 0.007
-0.011 -0.016 0.002 0.004 -2.305 0.004 0.007 -3.954
0.007 0.011 -3.952 -0.002 0.004 -6.580 -0.003 0.007
0.014 0.021 -0.002 -3.952 0.007 -0.003 -6.579 0.013
-0.017 -0.026 0.004 0.007 -3.954 0.007 0.013 -6.583
total augmentation occupancy for first ion, spin component: 1
3.566 -0.943 -0.008 0.361 -0.279 -0.014 -0.170 0.148
-0.943 0.264 -0.041 -0.212 0.212 0.017 0.079 -0.077
-0.008 -0.041 2.911 -0.095 0.081 -0.764 0.005 0.015
0.361 -0.212 -0.095 3.485 0.106 0.007 -0.933 0.027
-0.279 0.212 0.081 0.106 3.359 0.015 0.027 -0.911
-0.014 0.017 -0.764 0.007 0.015 0.202 0.004 -0.014
-0.170 0.079 0.005 -0.933 0.027 0.004 0.253 -0.024
0.148 -0.077 0.015 0.027 -0.911 -0.014 -0.024 0.252
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 44.98659 -110.32278 101.58845 1.67231 -0.17356 -10.37905
Hartree 95.08297 -14.13764 156.97068 1.05875 0.02180 1.03313
E(xc) -42.48416 -42.52539 -42.53807 0.00110 -0.00181 -0.14235
Local -220.73340 45.82112 -340.21939 -2.74726 0.03967 1.46603
n-local -22.97122 -23.56758 -22.69154 0.00121 0.00185 0.01159
augment 1.03572 1.01660 1.01863 0.00007 0.00009 -0.00230
Kinetic 138.67023 137.67035 135.69027 0.00503 0.11702 7.03545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9992080 -0.6312588 -4.7669076 -0.0087941 0.0050697 -0.9775088
in kB -9.4732279 -5.9847985 -45.1937938 -0.0833742 0.0480645 -9.2675034
external PRESSURE = -20.2172734 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.160E+02 0.293E+01 0.262E+02 -.121E+02 -.479E+01 -.296E+02 -.512E+01 0.168E+01 0.340E+01 -.331E-02 0.178E-02 -.336E-03
-.161E+02 0.238E+01 -.261E+02 0.122E+02 -.435E+01 0.295E+02 0.507E+01 0.184E+01 -.344E+01 0.346E-02 0.176E-02 0.399E-03
0.363E+02 -.234E+01 -.151E+02 -.387E+02 0.177E+01 0.165E+02 0.276E+01 0.755E+00 -.162E+01 -.256E-02 0.752E-03 0.332E-03
0.176E+02 0.338E+02 -.130E+02 -.186E+02 -.367E+02 0.143E+02 0.882E+00 0.269E+01 -.168E+01 -.188E-02 0.109E-02 0.326E-03
-.151E+02 0.285E+01 -.237E+02 0.155E+02 -.298E+01 0.257E+02 -.872E+00 0.243E+00 -.318E+01 0.166E-02 0.810E-03 0.388E-03
-.123E+02 -.382E+02 0.564E+01 0.123E+02 0.417E+02 -.599E+01 0.145E+00 -.336E+01 0.533E+00 0.241E-02 -.434E-03 -.208E-03
0.149E+02 0.308E+01 0.237E+02 -.154E+02 -.320E+01 -.255E+02 0.858E+00 0.248E+00 0.317E+01 -.164E-02 0.815E-03 -.438E-03
-.185E+02 0.332E+02 0.132E+02 0.196E+02 -.360E+02 -.146E+02 -.955E+00 0.265E+01 0.169E+01 0.189E-02 0.111E-02 -.276E-03
-.362E+02 -.377E+01 0.151E+02 0.387E+02 0.332E+01 -.165E+02 -.277E+01 0.632E+00 0.163E+01 0.253E-02 0.729E-03 -.283E-03
0.135E+02 -.379E+02 -.576E+01 -.135E+02 0.413E+02 0.613E+01 -.508E-01 -.338E+01 -.543E+00 -.244E-02 -.423E-03 0.253E-03
-----------------------------------------------------------------------------------------------
0.603E-01 -.402E+01 0.489E-01 0.355E-14 0.000E+00 -.533E-14 -.607E-01 0.401E+01 -.483E-01 0.107E-03 0.799E-02 0.157E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.56910 3.05607 1.69023 -1.191490 -0.177533 0.003627
4.08252 3.08050 2.48011 1.194100 -0.124059 -0.052833
1.51431 3.29912 2.42467 0.335939 0.190241 -0.166101
2.05941 2.14659 2.38426 -0.125446 -0.220407 -0.326447
4.43406 3.00833 3.69018 -0.416559 0.120756 -1.259759
4.59652 4.17491 1.96877 0.106531 0.055862 0.182187
2.21961 2.98161 0.47691 0.425467 0.128223 1.300558
4.61944 2.19207 1.77860 0.135786 -0.218866 0.322649
5.12890 3.35786 1.74525 -0.358454 0.181549 0.176148
2.01877 4.13067 2.20657 -0.105875 0.064234 -0.180029
-----------------------------------------------------------------------------------
total drift: -0.000359 -0.004458 0.000722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.7900178585 eV
energy without entropy= -38.8063200136 energy(sigma->0) = -38.79545191
d Force = 0.8653193E-01[ 0.682E-02, 0.166E+00] d Energy = 0.9123669E-01-0.470E-02
d Force = 0.2276663E+01[ 0.234E+01, 0.222E+01] d Ewald = 0.2285269E+01-0.861E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7179310E-01 (-0.6735212E-01)
number of electron 14.0000007 magnetization
augmentation part 0.1264426 magnetization
free energy = -0.388618145048E+02 energy without entropy= -0.388758080782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2277287E-03 (-0.1619661E-02)
number of electron 14.0000007 magnetization
augmentation part 0.1262882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
1.9490
free energy = -0.388620422335E+02 energy without entropy= -0.388760233718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.4713859E-03 (-0.1914430E-03)
number of electron 14.0000007 magnetization
augmentation part 0.1261491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
1.0439 2.1084
free energy = -0.388615708476E+02 energy without entropy= -0.388755589515E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1341014E-04 (-0.2084292E-04)
number of electron 14.0000007 magnetization
augmentation part 0.1261184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7591
1.1327 2.4722 1.6722
free energy = -0.388615842578E+02 energy without entropy= -0.388755773934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.9725477E-07 (-0.1050627E-05)
number of electron 14.0000007 magnetization
augmentation part 0.1261184 magnetization
free energy = -0.388615841605E+02 energy without entropy= -0.388755839376E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.1295 2 -34.1247 3 -41.8592 4 -39.4964 5 -38.2981
6 -40.9324 7 -38.2922 8 -39.5160 9 -41.8518 10 -40.9519
E-fermi : -5.4097 XC(G=0): -4.6465 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.4218 2.00000
2 -13.3285 2.00000
3 -8.0782 2.00000
4 -6.6118 2.00000
5 -6.5276 2.00000
6 -5.9198 2.00184
7 -5.6466 2.07039
8 0.0247 0.00000
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10 2.1879 0.00000
11 2.5396 0.00000
12 3.2311 0.00000
13 3.3545 0.00000
14 3.7548 0.00000
15 5.4936 0.00000
16 5.5633 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.3817 2.00000
2 -13.3968 2.00000
3 -8.0434 2.00000
4 -6.6197 2.00000
5 -6.4847 2.00000
6 -5.9663 2.00060
7 -5.5187 1.78782
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11 2.4871 0.00000
12 2.8224 0.00000
13 4.3482 0.00000
14 4.4317 0.00000
15 5.7849 0.00000
16 6.0574 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.4159 2.00000
2 -13.3240 2.00000
3 -8.1264 2.00000
4 -6.6158 2.00000
5 -6.5469 2.00000
6 -5.9689 2.00056
7 -5.6440 2.06997
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11 2.5648 0.00000
12 2.8848 0.00000
13 3.6255 0.00000
14 3.9128 0.00000
15 3.9497 0.00000
16 5.1541 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.3749 2.00000
2 -13.3906 2.00000
3 -8.0879 2.00000
4 -6.6246 2.00000
5 -6.5006 2.00000
6 -6.0228 2.00013
7 -5.5185 1.78663
8 0.4341 0.00000
9 1.5015 0.00000
10 1.7438 0.00000
11 2.5313 0.00000
12 2.8330 0.00000
13 3.6880 0.00000
14 3.8847 0.00000
15 4.1305 0.00000
16 5.3120 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.2798 2.00000
2 -13.2307 2.00000
3 -8.0427 2.00000
4 -7.6758 2.00000
5 -6.4222 2.00000
6 -5.8979 2.00300
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12 3.1090 0.00000
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14 4.0504 0.00000
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k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.2418 2.00000
2 -13.2945 2.00000
3 -8.0164 2.00000
4 -7.6519 2.00000
5 -6.4253 2.00000
6 -5.9312 2.00141
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16 5.5557 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.2748 2.00000
2 -13.2269 2.00000
3 -8.0659 2.00000
4 -7.6947 2.00000
5 -6.4311 2.00000
6 -5.9428 2.00107
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12 3.0565 0.00000
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14 4.2300 0.00000
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k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
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2 -13.2268 2.00000
3 -8.0658 2.00000
4 -7.6948 2.00000
5 -6.4316 2.00000
6 -5.9422 2.00109
7 -5.6618 2.07054
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12 3.0280 0.00000
13 3.7062 0.00000
14 4.2220 0.00000
15 4.8514 0.00000
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k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.2360 2.00000
2 -13.2901 2.00000
3 -8.0370 2.00000
4 -7.6688 2.00000
5 -6.4316 2.00000
6 -5.9846 2.00037
7 -5.5779 1.99953
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12 3.0768 0.00000
13 3.5240 0.00000
14 4.2698 0.00000
15 4.8019 0.00000
16 5.0532 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.2361 2.00000
2 -13.2900 2.00000
3 -8.0370 2.00000
4 -7.6689 2.00000
5 -6.4321 2.00000
6 -5.9839 2.00038
7 -5.5780 1.99990
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11 2.6120 0.00000
12 3.0789 0.00000
13 3.5316 0.00000
14 4.2404 0.00000
15 4.8242 0.00000
16 5.0108 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.702 10.223 0.005 0.009 -0.011 0.007 0.014 -0.018
10.223 15.592 0.007 0.013 -0.017 0.011 0.021 -0.027
0.005 0.007 -2.304 -0.001 0.002 -3.950 -0.002 0.004
0.009 0.013 -0.001 -2.303 0.004 -0.002 -3.949 0.007
-0.011 -0.017 0.002 0.004 -2.304 0.004 0.007 -3.951
0.007 0.011 -3.950 -0.002 0.004 -6.575 -0.003 0.007
0.014 0.021 -0.002 -3.949 0.007 -0.003 -6.575 0.014
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total augmentation occupancy for first ion, spin component: 1
3.583 -0.950 -0.007 0.318 -0.330 -0.015 -0.157 0.165
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-0.007 -0.044 2.913 -0.089 0.078 -0.767 0.003 0.018
0.318 -0.203 -0.089 3.564 0.086 0.004 -0.956 0.035
-0.330 0.227 0.078 0.086 3.360 0.017 0.034 -0.911
-0.015 0.018 -0.767 0.004 0.017 0.203 0.005 -0.015
-0.157 0.076 0.003 -0.956 0.034 0.005 0.260 -0.026
0.165 -0.082 0.018 0.035 -0.911 -0.015 -0.026 0.252
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 44.16130 -109.31099 101.92138 1.63932 -0.18303 -11.25054
Hartree 95.83880 -14.05571 156.44895 1.05555 0.02381 1.02756
E(xc) -42.59239 -42.60961 -42.64844 0.00076 -0.00173 -0.14258
Local -221.13112 45.00693 -339.56679 -2.71988 0.04270 2.02911
n-local -23.23738 -23.78887 -22.95655 0.00271 0.00081 -0.00653
augment 1.03722 1.01839 1.01820 0.00005 0.00006 -0.00286
Kinetic 139.47288 137.71553 136.46869 0.01206 0.11649 7.20203
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0366335 -0.6102554 -3.9005132 -0.0094157 -0.0009016 -1.1438045
in kB -9.8280492 -5.7856708 -36.9797372 -0.0892673 -0.0085474 -10.8441091
external PRESSURE = -17.5311524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.148E+02 0.307E+01 0.250E+02 -.106E+02 -.501E+01 -.284E+02 -.486E+01 0.176E+01 0.368E+01 -.231E-02 0.277E-02 -.797E-03
-.149E+02 0.255E+01 -.250E+02 0.107E+02 -.460E+01 0.284E+02 0.481E+01 0.192E+01 -.369E+01 0.217E-02 0.286E-02 0.913E-03
0.363E+02 -.238E+01 -.155E+02 -.390E+02 0.174E+01 0.171E+02 0.282E+01 0.808E+00 -.170E+01 -.100E-02 0.126E-02 0.173E-03
0.175E+02 0.338E+02 -.130E+02 -.185E+02 -.368E+02 0.144E+02 0.892E+00 0.271E+01 -.167E+01 -.113E-02 -.522E-03 0.337E-03
-.149E+02 0.284E+01 -.245E+02 0.155E+02 -.298E+01 0.268E+02 -.885E+00 0.249E+00 -.332E+01 0.644E-03 0.648E-03 0.165E-03
-.122E+02 -.385E+02 0.560E+01 0.121E+02 0.420E+02 -.592E+01 0.166E+00 -.343E+01 0.506E+00 0.858E-03 0.110E-02 -.710E-04
0.148E+02 0.306E+01 0.244E+02 -.154E+02 -.320E+01 -.268E+02 0.874E+00 0.253E+00 0.331E+01 -.666E-03 0.631E-03 -.155E-03
-.185E+02 0.332E+02 0.132E+02 0.196E+02 -.361E+02 -.146E+02 -.966E+00 0.267E+01 0.169E+01 0.114E-02 -.524E-03 -.334E-03
-.362E+02 -.381E+01 0.155E+02 0.389E+02 0.330E+01 -.171E+02 -.283E+01 0.682E+00 0.170E+01 0.996E-03 0.133E-02 -.175E-03
0.133E+02 -.381E+02 -.573E+01 -.133E+02 0.416E+02 0.607E+01 -.725E-01 -.345E+01 -.516E+00 -.893E-03 0.105E-02 0.893E-04
-----------------------------------------------------------------------------------------------
0.648E-01 -.418E+01 0.173E-01 0.533E-14 0.711E-14 0.888E-15 -.604E-01 0.417E+01 -.156E-01 -.205E-03 0.106E-01 0.144E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.55818 3.05386 1.68947 -0.600457 -0.170344 0.315813
4.09356 3.07878 2.48012 0.601386 -0.137970 -0.336364
1.52085 3.30346 2.42244 0.107528 0.170343 -0.052137
2.05016 2.14297 2.38077 -0.108459 -0.207084 -0.315318
4.43290 3.00989 3.67375 -0.301500 0.105790 -0.938227
4.60580 4.17462 1.97016 0.034636 0.080976 0.184591
2.22089 2.98315 0.49389 0.305252 0.111012 0.961582
4.62877 2.18884 1.78209 0.120861 -0.210008 0.308135
5.12199 3.36195 1.74763 -0.123287 0.169649 0.056360
2.00952 4.13020 2.20521 -0.035960 0.087636 -0.184435
-----------------------------------------------------------------------------------
total drift: 0.004176 -0.003958 0.001800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.8615841605 eV
energy without entropy= -38.8755839376 energy(sigma->0) = -38.86625075
d Force = 0.7155258E-01[ 0.565E-01, 0.866E-01] d Energy = 0.7156630E-01-0.137E-04
d Force =-0.5194615E+00[-0.563E+00,-0.476E+00] d Ewald =-0.5194215E+00-0.400E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.071566 1 .order -0.071553 -0.086646 -0.056459
(g-gl).g = 0.990E-01 g.g = 0.355E+00 gl.gl = 0.566E+00
g(Force) = 0.355E+00 g(Stress)= 0.000E+00 ortho = 0.195E-01
gamma = 0.17498
trial = 0.24154
opt step = 0.69331 (harmonic = 0.69331) maximal distance =0.04875983
next E = -38.914369 (d E = -0.12435)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.5281812E-01 (-0.2375566E+00)
number of electron 14.0000006 magnetization
augmentation part 0.1299774 magnetization
free energy = -0.389144023815E+02 energy without entropy= -0.389277277858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5052615E-03 (-0.5561571E-02)
number of electron 14.0000006 magnetization
augmentation part 0.1298720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
1.9701
free energy = -0.389149076430E+02 energy without entropy= -0.389282837528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1744955E-02 (-0.7078792E-03)
number of electron 14.0000006 magnetization
augmentation part 0.1295821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
1.0333 2.1158
free energy = -0.389131626885E+02 energy without entropy= -0.389265970601E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3439121E-04 (-0.7271704E-04)
number of electron 14.0000006 magnetization
augmentation part 0.1295145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
1.1285 2.4429 1.6616
free energy = -0.389131970797E+02 energy without entropy= -0.389266272433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2051725E-05 (-0.4274601E-05)
number of electron 14.0000006 magnetization
augmentation part 0.1295145 magnetization
free energy = -0.389131950280E+02 energy without entropy= -0.389266229693E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.0708 2 -34.0660 3 -42.0151 4 -39.4608 5 -38.4333
6 -41.0732 7 -38.4379 8 -39.4861 9 -42.0154 10 -41.0874
E-fermi : -5.2705 XC(G=0): -4.6336 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.4832 2.00000
2 -13.4802 2.00000
3 -8.1004 2.00000
4 -6.7941 2.00000
5 -6.5765 2.00000
6 -5.9894 2.00000
7 -5.5189 2.07083
8 -0.0132 -0.00000
9 1.5423 0.00000
10 2.1953 0.00000
11 2.7314 0.00000
12 3.2633 0.00000
13 3.4211 0.00000
14 3.9999 0.00000
15 5.4702 0.00000
16 5.5646 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.4420 2.00000
2 -13.5468 2.00000
3 -8.0670 2.00000
4 -6.8022 2.00000
5 -6.5462 2.00000
6 -6.0367 2.00000
7 -5.3787 1.78386
8 0.2208 0.00000
9 0.5866 0.00000
10 1.5262 0.00000
11 2.6148 0.00000
12 3.0767 0.00000
13 4.3730 0.00000
14 4.4235 0.00000
15 5.8072 0.00000
16 6.0862 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.4775 2.00000
2 -13.4756 2.00000
3 -8.1460 2.00000
4 -6.7984 2.00000
5 -6.5987 2.00000
6 -6.0377 2.00000
7 -5.5166 2.07091
8 0.6860 0.00000
9 1.7325 0.00000
10 2.5272 0.00000
11 2.6474 0.00000
12 2.9937 0.00000
13 3.6663 0.00000
14 3.9391 0.00000
15 4.0729 0.00000
16 5.1677 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.4353 2.00000
2 -13.5406 2.00000
3 -8.1089 2.00000
4 -6.8069 2.00000
5 -6.5650 2.00000
6 -6.0923 2.00000
7 -5.3787 1.78375
8 0.5251 0.00000
9 1.4968 0.00000
10 1.7446 0.00000
11 2.6627 0.00000
12 3.0798 0.00000
13 3.6613 0.00000
14 3.9202 0.00000
15 4.1195 0.00000
16 5.3168 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.3477 2.00000
2 -13.3875 2.00000
3 -8.0949 2.00000
4 -7.7102 2.00000
5 -6.5140 2.00000
6 -5.9665 2.00001
7 -5.5477 2.06454
8 0.7175 0.00000
9 1.8703 0.00000
10 2.4009 0.00000
11 2.9302 0.00000
12 3.1792 0.00000
13 3.7961 0.00000
14 4.0690 0.00000
15 4.2267 0.00000
16 4.9470 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.3087 2.00000
2 -13.4499 2.00000
3 -8.0704 2.00000
4 -7.6870 2.00000
5 -6.5293 2.00000
6 -6.0101 2.00000
7 -5.4414 2.00546
8 0.9809 0.00000
9 1.2245 0.00000
10 1.8940 0.00000
11 2.7827 0.00000
12 3.2007 0.00000
13 3.9231 0.00000
14 4.1662 0.00000
15 4.6764 0.00000
16 5.5669 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.3429 2.00000
2 -13.3838 2.00000
3 -8.1119 2.00000
4 -7.7346 2.00000
5 -6.5245 2.00000
6 -6.0129 2.00000
7 -5.5497 2.06384
8 1.2052 0.00000
9 2.1177 0.00000
10 2.3290 0.00000
11 2.8653 0.00000
12 3.0768 0.00000
13 3.7093 0.00000
14 4.3032 0.00000
15 4.9741 0.00000
16 5.1009 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.3430 2.00000
2 -13.3837 2.00000
3 -8.1118 2.00000
4 -7.7347 2.00000
5 -6.5249 2.00000
6 -6.0124 2.00000
7 -5.5498 2.06379
8 1.1999 0.00000
9 2.1144 0.00000
10 2.3453 0.00000
11 2.8724 0.00000
12 3.0694 0.00000
13 3.7282 0.00000
14 4.2939 0.00000
15 4.9606 0.00000
16 5.0766 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.3030 2.00000
2 -13.4455 2.00000
3 -8.0851 2.00000
4 -7.7086 2.00000
5 -6.5372 2.00000
6 -6.0631 2.00000
7 -5.4437 2.01012
8 1.1664 0.00000
9 1.8480 0.00000
10 2.2244 0.00000
11 2.6507 0.00000
12 3.1319 0.00000
13 3.5141 0.00000
14 4.2964 0.00000
15 4.8372 0.00000
16 5.0745 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.3031 2.00000
2 -13.4455 2.00000
3 -8.0851 2.00000
4 -7.7087 2.00000
5 -6.5377 2.00000
6 -6.0625 2.00000
7 -5.4437 2.01023
8 1.1665 0.00000
9 1.8336 0.00000
10 2.2392 0.00000
11 2.6590 0.00000
12 3.1366 0.00000
13 3.5225 0.00000
14 4.2608 0.00000
15 4.8649 0.00000
16 5.0316 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.700 10.220 0.005 0.009 -0.012 0.008 0.014 -0.019
10.220 15.586 0.008 0.013 -0.019 0.012 0.021 -0.029
0.005 0.008 -2.301 -0.001 0.002 -3.946 -0.002 0.004
0.009 0.013 -0.001 -2.301 0.004 -0.002 -3.946 0.008
-0.012 -0.019 0.002 0.004 -2.301 0.004 0.008 -3.946
0.008 0.012 -3.946 -0.002 0.004 -6.567 -0.004 0.008
0.014 0.021 -0.002 -3.946 0.008 -0.004 -6.569 0.014
-0.019 -0.029 0.004 0.008 -3.946 0.008 0.014 -6.568
total augmentation occupancy for first ion, spin component: 1
3.621 -0.965 -0.004 0.231 -0.426 -0.018 -0.131 0.197
-0.965 0.272 -0.049 -0.183 0.255 0.020 0.071 -0.091
-0.004 -0.049 2.926 -0.080 0.068 -0.774 -0.003 0.023
0.231 -0.183 -0.080 3.724 0.039 -0.001 -1.004 0.050
-0.426 0.255 0.068 0.039 3.348 0.022 0.049 -0.908
-0.018 0.020 -0.774 -0.001 0.022 0.206 0.008 -0.017
-0.131 0.071 -0.003 -1.004 0.049 0.008 0.274 -0.031
0.197 -0.091 0.023 0.050 -0.908 -0.017 -0.031 0.251
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 42.55155 -107.32350 102.74811 1.57596 -0.20400 -12.89594
Hartree 97.20525 -13.68440 155.38198 1.04745 0.02664 0.95932
E(xc) -42.80781 -42.77932 -42.86843 0.00009 -0.00160 -0.14297
Local -221.67476 43.02390 -338.28298 -2.66186 0.05322 3.28509
n-local -23.73255 -24.26130 -23.46385 0.00529 0.00050 -0.01807
augment 1.04329 1.02315 1.01879 0.00011 0.00015 -0.00309
Kinetic 140.99414 138.02012 138.00506 0.02576 0.11446 7.40627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0068238 -0.5672933 -2.0472749 -0.0071957 -0.0106426 -1.4093830
in kB -9.5454307 -5.3783577 -19.4096733 -0.0682207 -0.1008993 -13.3619880
external PRESSURE = -11.4444872 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.334E+01 0.229E+02 -.783E+01 -.546E+01 -.261E+02 -.437E+01 0.193E+01 0.423E+01 -.419E-02 0.592E-02 -.135E-02
-.126E+02 0.287E+01 -.230E+02 0.789E+01 -.513E+01 0.263E+02 0.431E+01 0.206E+01 -.420E+01 0.391E-02 0.607E-02 0.162E-02
0.361E+02 -.245E+01 -.163E+02 -.394E+02 0.167E+01 0.183E+02 0.291E+01 0.916E+00 -.185E+01 -.181E-02 0.269E-02 0.476E-03
0.174E+02 0.339E+02 -.131E+02 -.184E+02 -.368E+02 0.145E+02 0.913E+00 0.273E+01 -.167E+01 -.210E-02 -.953E-03 0.811E-03
-.146E+02 0.280E+01 -.258E+02 0.154E+02 -.298E+01 0.292E+02 -.910E+00 0.259E+00 -.359E+01 0.108E-02 0.144E-02 0.549E-03
-.119E+02 -.390E+02 0.554E+01 0.116E+02 0.427E+02 -.579E+01 0.204E+00 -.357E+01 0.458E+00 0.149E-02 0.215E-02 -.196E-03
0.145E+02 0.301E+01 0.259E+02 -.154E+02 -.319E+01 -.292E+02 0.905E+00 0.262E+00 0.360E+01 -.114E-02 0.142E-02 -.556E-03
-.184E+02 0.334E+02 0.133E+02 0.194E+02 -.362E+02 -.147E+02 -.991E+00 0.270E+01 0.169E+01 0.209E-02 -.955E-03 -.781E-03
-.361E+02 -.389E+01 0.163E+02 0.394E+02 0.326E+01 -.184E+02 -.294E+01 0.784E+00 0.185E+01 0.178E-02 0.281E-02 -.462E-03
0.130E+02 -.385E+02 -.569E+01 -.128E+02 0.423E+02 0.594E+01 -.109E+00 -.358E+01 -.468E+00 -.157E-02 0.206E-02 0.248E-03
-----------------------------------------------------------------------------------------------
0.733E-01 -.453E+01 -.510E-01 0.107E-13 0.000E+00 0.000E+00 -.740E-01 0.450E+01 0.513E-01 -.445E-03 0.227E-01 0.360E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.53776 3.04974 1.68805 0.413041 -0.183972 0.979030
4.11420 3.07557 2.48015 -0.425221 -0.188056 -0.934373
1.53310 3.31157 2.41827 -0.327490 0.138384 0.194568
2.03285 2.13619 2.37425 -0.070397 -0.176805 -0.305257
4.43074 3.01283 3.64302 -0.083093 0.078336 -0.235189
4.62316 4.17407 1.97276 -0.095642 0.140861 0.209121
2.22330 2.98602 0.52567 0.075924 0.079488 0.215039
4.64621 2.18281 1.78862 0.087568 -0.188711 0.291830
5.10906 3.36961 1.75208 0.331431 0.155445 -0.202849
1.99223 4.12932 2.20268 0.093879 0.145029 -0.211920
-----------------------------------------------------------------------------------
total drift: -0.001090 -0.007719 0.000634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.9131950280 eV
energy without entropy= -38.9266229693 energy(sigma->0) = -38.91767101
d Force = 0.5104535E-01[-0.351E-02, 0.106E+00] d Energy = 0.5161087E-01-0.566E-03
d Force =-0.1204769E+01[-0.136E+01,-0.105E+01] d Ewald =-0.1204477E+01-0.292E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.4385413E-01 (-0.5158037E-01)
number of electron 14.0000008 magnetization
augmentation part 0.1305387 magnetization
free energy = -0.389570512054E+02 energy without entropy= -0.389710314935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.6306415E-03 (-0.6379599E-03)
number of electron 14.0000008 magnetization
augmentation part 0.1304704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
1.6432
free energy = -0.389564205639E+02 energy without entropy= -0.389703808526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1932560E-03 (-0.1271668E-03)
number of electron 14.0000008 magnetization
augmentation part 0.1303525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
1.4397 1.4397
free energy = -0.389562273079E+02 energy without entropy= -0.389701532927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1222103E-06 (-0.1268491E-04)
number of electron 14.0000008 magnetization
augmentation part 0.1304086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
2.5049 1.2575 1.2575
free energy = -0.389562274301E+02 energy without entropy= -0.389701547644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.3594722E-06 (-0.1459838E-05)
number of electron 14.0000008 magnetization
augmentation part 0.1304086 magnetization
free energy = -0.389562270706E+02 energy without entropy= -0.389701505408E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -34.0180 2 -34.0141 3 -42.0513 4 -39.4721 5 -38.3853
6 -41.1238 7 -38.3887 8 -39.4943 9 -42.0503 10 -41.1387
E-fermi : -5.2689 XC(G=0): -4.6291 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.4870 2.00000
2 -13.5001 2.00000
3 -8.1347 2.00000
4 -6.7672 2.00000
5 -6.5587 2.00000
6 -6.0364 2.00000
7 -5.4982 2.06882
8 -0.0276 -0.00000
9 1.5123 0.00000
10 2.1750 0.00000
11 2.7961 0.00000
12 3.2449 0.00000
13 3.4363 0.00000
14 4.0062 0.00000
15 5.4743 0.00000
16 5.6532 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.4454 2.00000
2 -13.5670 2.00000
3 -8.1010 2.00000
4 -6.7767 2.00000
5 -6.5215 2.00000
6 -6.0819 2.00000
7 -5.3693 1.74261
8 0.2186 0.00000
9 0.5709 0.00000
10 1.5118 0.00000
11 2.6328 0.00000
12 3.1249 0.00000
13 4.3572 0.00000
14 4.4325 0.00000
15 5.8786 0.00000
16 6.0820 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.4813 2.00000
2 -13.4955 2.00000
3 -8.1806 2.00000
4 -6.7729 2.00000
5 -6.5804 2.00000
6 -6.0828 2.00000
7 -5.4954 2.06798
8 0.6687 0.00000
9 1.7058 0.00000
10 2.5159 0.00000
11 2.6602 0.00000
12 3.0315 0.00000
13 3.6598 0.00000
14 3.9461 0.00000
15 4.0779 0.00000
16 5.2190 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.4386 2.00000
2 -13.5608 2.00000
3 -8.1432 2.00000
4 -6.7834 2.00000
5 -6.5400 2.00000
6 -6.1350 2.00000
7 -5.3689 1.74008
8 0.5292 0.00000
9 1.4771 0.00000
10 1.7277 0.00000
11 2.6801 0.00000
12 3.1277 0.00000
13 3.6451 0.00000
14 3.9103 0.00000
15 4.1056 0.00000
16 5.4030 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.3542 2.00000
2 -13.4095 2.00000
3 -8.0870 2.00000
4 -7.7061 2.00000
5 -6.4894 2.00000
6 -6.0233 2.00000
7 -5.5475 2.06403
8 0.7002 0.00000
9 1.8557 0.00000
10 2.4016 0.00000
11 2.9479 0.00000
12 3.2043 0.00000
13 3.8132 0.00000
14 4.0622 0.00000
15 4.2770 0.00000
16 4.9707 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.3147 2.00000
2 -13.4723 2.00000
3 -8.0612 2.00000
4 -7.6837 2.00000
5 -6.4983 2.00000
6 -6.0655 2.00000
7 -5.4533 2.03015
8 0.9810 0.00000
9 1.2025 0.00000
10 1.8799 0.00000
11 2.7947 0.00000
12 3.2734 0.00000
13 3.9346 0.00000
14 4.1681 0.00000
15 4.7702 0.00000
16 5.5359 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.3493 2.00000
2 -13.4058 2.00000
3 -8.1109 2.00000
4 -7.7232 2.00000
5 -6.5007 2.00000
6 -6.0691 2.00000
7 -5.5489 2.06355
8 1.2013 0.00000
9 2.1160 0.00000
10 2.3394 0.00000
11 2.8510 0.00000
12 3.0700 0.00000
13 3.7429 0.00000
14 4.3189 0.00000
15 4.9953 0.00000
16 5.1174 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.3494 2.00000
2 -13.4057 2.00000
3 -8.1108 2.00000
4 -7.7233 2.00000
5 -6.5012 2.00000
6 -6.0686 2.00000
7 -5.5489 2.06352
8 1.1956 0.00000
9 2.1117 0.00000
10 2.3571 0.00000
11 2.8604 0.00000
12 3.0615 0.00000
13 3.7614 0.00000
14 4.3103 0.00000
15 4.9821 0.00000
16 5.0902 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.3089 2.00000
2 -13.4678 2.00000
3 -8.0823 2.00000
4 -7.6987 2.00000
5 -6.5074 2.00000
6 -6.1174 2.00000
7 -5.4548 2.03245
8 1.1731 0.00000
9 1.8505 0.00000
10 2.2139 0.00000
11 2.6533 0.00000
12 3.1576 0.00000
13 3.5196 0.00000
14 4.3133 0.00000
15 4.8415 0.00000
16 5.1099 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.3090 2.00000
2 -13.4677 2.00000
3 -8.0824 2.00000
4 -7.6987 2.00000
5 -6.5080 2.00000
6 -6.1168 2.00000
7 -5.4549 2.03253
8 1.1732 0.00000
9 1.8356 0.00000
10 2.2263 0.00000
11 2.6651 0.00000
12 3.1623 0.00000
13 3.5301 0.00000
14 4.2747 0.00000
15 4.8650 0.00000
16 5.0698 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.697 10.217 0.005 0.009 -0.013 0.008 0.014 -0.020
10.217 15.581 0.008 0.013 -0.019 0.013 0.021 -0.030
0.005 0.008 -2.300 -0.001 0.002 -3.942 -0.002 0.004
0.009 0.013 -0.001 -2.299 0.004 -0.002 -3.942 0.008
-0.013 -0.019 0.002 0.004 -2.299 0.004 0.008 -3.942
0.008 0.013 -3.942 -0.002 0.004 -6.560 -0.004 0.008
0.014 0.021 -0.002 -3.942 0.008 -0.004 -6.561 0.014
-0.020 -0.030 0.004 0.008 -3.942 0.008 0.014 -6.561
total augmentation occupancy for first ion, spin component: 1
3.654 -0.978 -0.009 0.238 -0.422 -0.018 -0.131 0.197
-0.978 0.276 -0.050 -0.181 0.255 0.021 0.070 -0.092
-0.009 -0.050 2.971 -0.097 0.077 -0.791 0.002 0.021
0.238 -0.181 -0.097 3.724 0.033 0.003 -1.002 0.052
-0.422 0.255 0.077 0.033 3.424 0.020 0.051 -0.932
-0.018 0.021 -0.791 0.003 0.020 0.211 0.006 -0.017
-0.131 0.070 0.002 -1.002 0.051 0.006 0.272 -0.032
0.197 -0.092 0.021 0.052 -0.932 -0.017 -0.032 0.258
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 44.96463 -105.47406 99.25815 1.59269 -0.20493 -13.00068
Hartree 98.12958 -12.97134 154.50422 1.05195 0.02832 0.96641
E(xc) -42.86918 -42.83464 -42.94375 -0.00005 -0.00151 -0.14332
Local -224.69505 40.75157 -334.36046 -2.68142 0.05049 3.36801
n-local -23.83893 -24.35469 -23.63057 0.00600 -0.00057 -0.03550
augment 1.03969 1.02074 1.01623 0.00006 0.00021 -0.00243
Kinetic 141.05656 137.90962 139.10626 0.02782 0.11104 7.44255
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7986485 -0.5387339 -1.6358557 -0.0029472 -0.0169539 -1.4049688
in kB -7.5717754 -5.1075942 -15.5091160 -0.0279414 -0.1607359 -13.3201382
external PRESSURE = -9.3961618 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.347E+01 0.222E+02 -.789E+01 -.564E+01 -.256E+02 -.446E+01 0.205E+01 0.399E+01 -.442E-02 0.295E-03 0.149E-02
-.128E+02 0.297E+01 -.223E+02 0.797E+01 -.529E+01 0.257E+02 0.441E+01 0.218E+01 -.397E+01 0.439E-02 0.501E-03 -.135E-02
0.362E+02 -.259E+01 -.164E+02 -.395E+02 0.183E+01 0.185E+02 0.295E+01 0.935E+00 -.186E+01 -.182E-02 0.628E-03 -.514E-05
0.177E+02 0.342E+02 -.129E+02 -.188E+02 -.372E+02 0.144E+02 0.977E+00 0.279E+01 -.165E+01 -.180E-02 -.852E-03 0.665E-04
-.145E+02 0.265E+01 -.261E+02 0.153E+02 -.282E+01 0.295E+02 -.897E+00 0.241E+00 -.359E+01 0.157E-02 0.236E-03 -.301E-03
-.119E+02 -.391E+02 0.521E+01 0.116E+02 0.428E+02 -.543E+01 0.204E+00 -.360E+01 0.390E+00 0.210E-02 0.100E-02 -.351E-03
0.144E+02 0.285E+01 0.261E+02 -.153E+02 -.302E+01 -.295E+02 0.891E+00 0.243E+00 0.359E+01 -.160E-02 0.179E-03 0.241E-03
-.187E+02 0.336E+02 0.131E+02 0.199E+02 -.365E+02 -.146E+02 -.106E+01 0.275E+01 0.167E+01 0.181E-02 -.774E-03 -.351E-04
-.362E+02 -.403E+01 0.164E+02 0.395E+02 0.341E+01 -.185E+02 -.298E+01 0.803E+00 0.186E+01 0.180E-02 0.710E-03 0.359E-04
0.131E+02 -.387E+02 -.535E+01 -.129E+02 0.424E+02 0.559E+01 -.109E+00 -.361E+01 -.400E+00 -.214E-02 0.973E-03 0.383E-03
-----------------------------------------------------------------------------------------------
0.722E-01 -.480E+01 -.395E-01 -.355E-14 0.213E-13 -.124E-13 -.731E-01 0.479E+01 0.393E-01 -.108E-03 0.290E-02 0.176E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.53781 3.04547 1.70327 0.429536 -0.118866 0.630685
4.11404 3.07153 2.46520 -0.435988 -0.132792 -0.599862
1.53179 3.31639 2.42004 -0.357541 0.174814 0.250427
2.02616 2.13118 2.36726 -0.108836 -0.233601 -0.201307
4.42871 3.01503 3.62936 -0.077086 0.073621 -0.214171
4.62722 4.17615 1.97695 -0.089560 0.103443 0.161414
2.22530 2.98822 0.53933 0.071138 0.074468 0.198865
4.65323 2.17785 1.79539 0.124058 -0.236835 0.193884
5.11021 3.37456 1.75027 0.355992 0.190579 -0.256050
1.98816 4.13136 2.19847 0.088288 0.105168 -0.163885
-----------------------------------------------------------------------------------
total drift: -0.001042 -0.002424 -0.000077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.9562270706 eV
energy without entropy= -38.9701505408 energy(sigma->0) = -38.96086823
d Force = 0.4308113E-01[ 0.373E-01, 0.489E-01] d Energy = 0.4303204E-01 0.491E-04
d Force =-0.7723490E+00[-0.758E+00,-0.787E+00] d Ewald =-0.7725622E+00 0.213E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.043032 1 .order -0.043081 -0.048885 -0.037278
(g-gl).g = 0.156E+00 g.g = 0.151E+00 gl.gl = 0.355E+00
g(Force) = 0.151E+00 g(Stress)= 0.000E+00 ortho =-0.776E-02
gamma = 0.43805
trial = 0.33190
opt step = 1.32758 (harmonic = 1.39781) maximal distance =0.06087646
next E = -39.016136 (d E = -0.10294)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.6677328E-01 (-0.4597936E+00)
number of electron 14.0000015 magnetization
augmentation part 0.1329237 magnetization
free energy = -0.390230007106E+02 energy without entropy= -0.390371092434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.4443829E-02 (-0.5644963E-02)
number of electron 14.0000015 magnetization
augmentation part 0.1330482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
1.6702
free energy = -0.390185568817E+02 energy without entropy= -0.390326200042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1681051E-02 (-0.1112586E-02)
number of electron 14.0000015 magnetization
augmentation part 0.1326813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
1.3143 1.5623
free energy = -0.390168758305E+02 energy without entropy= -0.390309606282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.6940916E-05 (-0.1211882E-03)
number of electron 14.0000015 magnetization
augmentation part 0.1328545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
2.4764 1.2576 1.2576
free energy = -0.390168688896E+02 energy without entropy= -0.390309715036E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.8325578E-05 (-0.1312413E-04)
number of electron 14.0000015 magnetization
augmentation part 0.1328629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.4473 1.2897 1.2897 0.9640
free energy = -0.390168772152E+02 energy without entropy= -0.390309891148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.5279220E-05 (-0.1376619E-05)
number of electron 14.0000015 magnetization
augmentation part 0.1328629 magnetization
free energy = -0.390168719360E+02 energy without entropy= -0.390309789375E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.8760 2 -33.8752 3 -42.1601 4 -39.5121 5 -38.2453
6 -41.2689 7 -38.2453 8 -39.5236 9 -42.1558 10 -41.2854
E-fermi : -5.1874 XC(G=0): -4.6160 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.4971 2.00000
2 -13.5555 2.00000
3 -8.2424 2.00000
4 -6.7075 2.00000
5 -6.5491 2.00000
6 -6.1520 2.00000
7 -5.3776 2.03854
8 -0.0713 -0.00000
9 1.4237 0.00000
10 2.1083 0.00000
11 2.9659 0.00000
12 3.1823 0.00000
13 3.4577 0.00000
14 4.0091 0.00000
15 5.4767 0.00000
16 5.8880 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.4539 2.00000
2 -13.6232 2.00000
3 -8.2081 2.00000
4 -6.7246 2.00000
5 -6.4897 2.00000
6 -6.1890 2.00000
7 -5.2840 1.72165
8 0.2122 0.00000
9 0.5203 0.00000
10 1.4696 0.00000
11 2.6656 0.00000
12 3.2340 0.00000
13 4.2886 0.00000
14 4.4449 0.00000
15 6.0636 0.00000
16 6.0894 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.4913 2.00000
2 -13.5507 2.00000
3 -8.2885 2.00000
4 -6.7206 2.00000
5 -6.5699 2.00000
6 -6.1900 2.00000
7 -5.3739 2.03329
8 0.6172 0.00000
9 1.6222 0.00000
10 2.4737 0.00000
11 2.6593 0.00000
12 3.1569 0.00000
13 3.6104 0.00000
14 3.9713 0.00000
15 4.0774 0.00000
16 5.3404 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.4470 2.00000
2 -13.6169 2.00000
3 -8.2505 2.00000
4 -6.7415 2.00000
5 -6.5077 2.00000
6 -6.2305 2.00000
7 -5.2823 1.71162
8 0.5411 0.00000
9 1.4127 0.00000
10 1.6808 0.00000
11 2.7087 0.00000
12 3.2406 0.00000
13 3.5862 0.00000
14 3.8801 0.00000
15 4.0540 0.00000
16 5.6481 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.3712 2.00000
2 -13.4704 2.00000
3 -8.1382 2.00000
4 -7.6252 2.00000
5 -6.4664 2.00000
6 -6.1842 2.00000
7 -5.4902 2.05403
8 0.6456 0.00000
9 1.8073 0.00000
10 2.3755 0.00000
11 2.9823 0.00000
12 3.2758 0.00000
13 3.8560 0.00000
14 4.0470 0.00000
15 4.4133 0.00000
16 5.0401 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.3304 2.00000
2 -13.5343 2.00000
3 -8.1101 2.00000
4 -7.6042 2.00000
5 -6.4545 2.00000
6 -6.2183 2.00000
7 -5.4378 2.07070
8 0.9783 0.00000
9 1.1349 0.00000
10 1.8334 0.00000
11 2.8285 0.00000
12 3.4730 0.00000
13 3.9457 0.00000
14 4.1708 0.00000
15 5.0270 0.00000
16 5.4417 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.3663 2.00000
2 -13.4666 2.00000
3 -8.1750 2.00000
4 -7.6283 2.00000
5 -6.4808 2.00000
6 -6.2281 2.00000
7 -5.4895 2.05435
8 1.1807 0.00000
9 2.0802 0.00000
10 2.3787 0.00000
11 2.8056 0.00000
12 3.0441 0.00000
13 3.8236 0.00000
14 4.3501 0.00000
15 5.0186 0.00000
16 5.1775 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.3664 2.00000
2 -13.4664 2.00000
3 -8.1750 2.00000
4 -7.6283 2.00000
5 -6.4816 2.00000
6 -6.2273 2.00000
7 -5.4895 2.05434
8 1.1740 0.00000
9 2.0754 0.00000
10 2.3958 0.00000
11 2.8226 0.00000
12 3.0324 0.00000
13 3.8410 0.00000
14 4.3430 0.00000
15 5.0033 0.00000
16 5.1496 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.3245 2.00000
2 -13.5294 2.00000
3 -8.1433 2.00000
4 -7.6062 2.00000
5 -6.4711 2.00000
6 -6.2640 2.00000
7 -5.4364 2.07079
8 1.1925 0.00000
9 1.8335 0.00000
10 2.1786 0.00000
11 2.6670 0.00000
12 3.2168 0.00000
13 3.5367 0.00000
14 4.3133 0.00000
15 4.8389 0.00000
16 5.2069 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.3245 2.00000
2 -13.5294 2.00000
3 -8.1435 2.00000
4 -7.6062 2.00000
5 -6.4722 2.00000
6 -6.2629 2.00000
7 -5.4364 2.07079
8 1.1922 0.00000
9 1.8190 0.00000
10 2.1836 0.00000
11 2.6870 0.00000
12 3.2226 0.00000
13 3.5527 0.00000
14 4.2703 0.00000
15 4.8454 0.00000
16 5.1790 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.692 10.208 0.006 0.009 -0.014 0.009 0.014 -0.021
10.208 15.566 0.009 0.014 -0.020 0.014 0.022 -0.032
0.006 0.009 -2.295 -0.001 0.002 -3.933 -0.002 0.005
0.009 0.014 -0.001 -2.293 0.004 -0.002 -3.931 0.007
-0.014 -0.020 0.002 0.004 -2.294 0.005 0.007 -3.933
0.009 0.014 -3.933 -0.002 0.005 -6.543 -0.004 0.008
0.014 0.022 -0.002 -3.931 0.007 -0.004 -6.540 0.014
-0.021 -0.032 0.005 0.007 -3.933 0.008 0.014 -6.544
total augmentation occupancy for first ion, spin component: 1
3.753 -1.018 -0.025 0.244 -0.407 -0.015 -0.128 0.196
-1.018 0.289 -0.054 -0.170 0.255 0.022 0.065 -0.094
-0.025 -0.054 3.098 -0.143 0.106 -0.837 0.014 0.016
0.244 -0.170 -0.143 3.708 0.017 0.016 -0.991 0.057
-0.407 0.255 0.106 0.017 3.646 0.014 0.057 -1.002
-0.015 0.022 -0.837 0.016 0.014 0.227 0.003 -0.017
-0.128 0.065 0.014 -0.991 0.057 0.003 0.267 -0.033
0.196 -0.094 0.016 0.057 -1.002 -0.017 -0.033 0.280
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 52.24780 -100.09762 88.72347 1.65216 -0.20536 -13.23939
Hartree 100.82994 -10.90817 151.80883 1.06630 0.03254 0.95858
E(xc) -43.03749 -42.98579 -43.15003 -0.00045 -0.00127 -0.14368
Local -233.63684 34.17526 -322.53551 -2.74694 0.04226 3.64040
n-local -24.12315 -24.59477 -24.11115 0.00573 0.00080 -0.09399
augment 1.02938 1.01369 1.01032 -0.00008 0.00023 -0.00052
Kinetic 141.20713 137.54230 142.28941 0.03519 0.10060 7.52151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0691629 -0.4410348 -0.5505811 0.0119105 -0.0301922 -1.3570908
in kB -0.6557149 -4.1813348 -5.2199140 0.1129199 -0.2862445 -12.8662196
external PRESSURE = -3.3523212 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.134E+02 0.380E+01 0.198E+02 -.818E+01 -.614E+01 -.234E+02 -.476E+01 0.244E+01 0.325E+01 -.270E-02 -.220E-02 0.384E-02
-.134E+02 0.325E+01 -.198E+02 0.831E+01 -.575E+01 0.234E+02 0.470E+01 0.256E+01 -.325E+01 0.257E-02 -.197E-02 -.364E-02
0.364E+02 -.301E+01 -.166E+02 -.400E+02 0.232E+01 0.189E+02 0.306E+01 0.988E+00 -.187E+01 -.129E-02 0.182E-04 -.868E-03
0.186E+02 0.348E+02 -.123E+02 -.200E+02 -.381E+02 0.140E+02 0.117E+01 0.296E+01 -.157E+01 -.859E-03 -.659E-03 -.970E-03
-.143E+02 0.221E+01 -.268E+02 0.151E+02 -.234E+01 0.302E+02 -.854E+00 0.188E+00 -.356E+01 0.134E-02 -.471E-04 -.225E-02
-.120E+02 -.396E+02 0.417E+01 0.117E+02 0.432E+02 -.432E+01 0.210E+00 -.368E+01 0.181E+00 0.211E-02 0.655E-03 -.946E-04
0.142E+02 0.239E+01 0.268E+02 -.150E+02 -.252E+01 -.303E+02 0.845E+00 0.187E+00 0.356E+01 -.139E-02 -.123E-03 0.222E-02
-.196E+02 0.341E+02 0.125E+02 0.211E+02 -.374E+02 -.141E+02 -.125E+01 0.290E+01 0.158E+01 0.843E-03 -.653E-03 0.981E-03
-.364E+02 -.443E+01 0.166E+02 0.399E+02 0.388E+01 -.189E+02 -.308E+01 0.857E+00 0.187E+01 0.134E-02 0.150E-03 0.864E-03
0.131E+02 -.392E+02 -.432E+01 -.129E+02 0.429E+02 0.447E+01 -.112E+00 -.369E+01 -.191E+00 -.213E-02 0.584E-03 0.108E-03
-----------------------------------------------------------------------------------------------
0.682E-01 -.570E+01 -.492E-02 -.355E-14 0.000E+00 0.355E-14 -.720E-01 0.570E+01 0.626E-02 -.156E-03 -.424E-02 0.201E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.53794 3.03265 1.74892 0.443806 0.098380 -0.394303
4.11354 3.05939 2.42034 -0.432644 0.051257 0.387127
1.52788 3.33087 2.42536 -0.454653 0.294642 0.420261
2.00607 2.11615 2.34630 -0.234905 -0.423391 0.095593
4.42263 3.02162 3.58839 -0.047937 0.058337 -0.149274
4.63939 4.18239 1.98951 -0.077469 -0.021050 0.035906
2.23127 2.99481 0.58034 0.046870 0.058294 0.146060
4.67428 2.16295 1.81571 0.241269 -0.395208 -0.085004
5.11365 3.38942 1.74483 0.436548 0.306123 -0.418193
1.97598 4.13747 2.18585 0.079117 -0.027385 -0.038173
-----------------------------------------------------------------------------------
total drift: -0.003951 -0.000266 0.001541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0168719360 eV
energy without entropy= -39.0309789375 energy(sigma->0) = -39.02157427
d Force = 0.6097317E-01[ 0.101E-01, 0.112E+00] d Energy = 0.6064487E-01 0.328E-03
d Force =-0.2119210E+01[-0.197E+01,-0.227E+01] d Ewald =-0.2124954E+01 0.574E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3477292E-01 (-0.1060484E+00)
number of electron 14.0000013 magnetization
augmentation part 0.1307474 magnetization
free energy = -0.390516501349E+02 energy without entropy= -0.390659187819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3767570E-03 (-0.2427360E-02)
number of electron 14.0000013 magnetization
augmentation part 0.1302684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
1.9585
free energy = -0.390520268919E+02 energy without entropy= -0.390662476169E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.8136017E-03 (-0.2229697E-03)
number of electron 14.0000013 magnetization
augmentation part 0.1303731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
1.0482 2.2209
free energy = -0.390512132902E+02 energy without entropy= -0.390653932838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1164411E-04 (-0.2002738E-04)
number of electron 14.0000013 magnetization
augmentation part 0.1304411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
1.0722 1.8903 2.5148
free energy = -0.390512249344E+02 energy without entropy= -0.390654100492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1154235E-05 (-0.1788718E-05)
number of electron 14.0000013 magnetization
augmentation part 0.1304411 magnetization
free energy = -0.390512237801E+02 energy without entropy= -0.390654147798E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.8666 2 -33.8659 3 -42.0387 4 -39.3733 5 -38.2864
6 -41.2586 7 -38.2852 8 -39.3882 9 -42.0334 10 -41.2770
E-fermi : -5.2439 XC(G=0): -4.6253 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.3975 2.00000
2 -13.4184 2.00000
3 -8.2392 2.00000
4 -6.7425 2.00000
5 -6.5115 2.00000
6 -6.0818 2.00000
7 -5.4245 2.02384
8 -0.0674 -0.00000
9 1.3232 0.00000
10 2.1072 0.00000
11 2.9747 0.00000
12 3.0824 0.00000
13 3.4719 0.00000
14 3.9198 0.00000
15 5.4909 0.00000
16 5.8794 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.3530 2.00000
2 -13.4895 2.00000
3 -8.2027 2.00000
4 -6.7568 2.00000
5 -6.4407 2.00000
6 -6.1237 2.00000
7 -5.3418 1.72843
8 0.1828 0.00000
9 0.5064 0.00000
10 1.4436 0.00000
11 2.5999 0.00000
12 3.2776 0.00000
13 4.1465 0.00000
14 4.4399 0.00000
15 6.0504 0.00000
16 6.0983 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.3915 2.00000
2 -13.4134 2.00000
3 -8.2850 2.00000
4 -6.7537 2.00000
5 -6.5346 2.00000
6 -6.1239 2.00000
7 -5.4208 2.01722
8 0.6125 0.00000
9 1.5257 0.00000
10 2.4292 0.00000
11 2.6231 0.00000
12 3.2284 0.00000
13 3.6270 0.00000
14 3.9742 0.00000
15 4.0003 0.00000
16 5.3288 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.3459 2.00000
2 -13.4830 2.00000
3 -8.2450 2.00000
4 -6.7711 2.00000
5 -6.4612 2.00000
6 -6.1707 2.00000
7 -5.3399 1.71771
8 0.4965 0.00000
9 1.4039 0.00000
10 1.6777 0.00000
11 2.6351 0.00000
12 3.3040 0.00000
13 3.5748 0.00000
14 3.8541 0.00000
15 3.9744 0.00000
16 5.6209 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.2675 2.00000
2 -13.3305 2.00000
3 -8.1385 2.00000
4 -7.6411 2.00000
5 -6.4414 2.00000
6 -6.1179 2.00000
7 -5.5362 2.05865
8 0.6440 0.00000
9 1.7127 0.00000
10 2.3550 0.00000
11 2.9110 0.00000
12 3.2484 0.00000
13 3.7959 0.00000
14 3.9897 0.00000
15 4.4109 0.00000
16 5.0634 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.2255 2.00000
2 -13.3977 2.00000
3 -8.1089 2.00000
4 -7.6203 2.00000
5 -6.4189 2.00000
6 -6.1542 2.00000
7 -5.4914 2.07087
8 0.9236 0.00000
9 1.1139 0.00000
10 1.8122 0.00000
11 2.7768 0.00000
12 3.4777 0.00000
13 3.8337 0.00000
14 4.1505 0.00000
15 5.0191 0.00000
16 5.4026 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.2623 2.00000
2 -13.3265 2.00000
3 -8.1744 2.00000
4 -7.6446 2.00000
5 -6.4573 2.00000
6 -6.1640 2.00000
7 -5.5358 2.05881
8 1.1677 0.00000
9 1.9879 0.00000
10 2.3281 0.00000
11 2.7385 0.00000
12 3.0702 0.00000
13 3.7752 0.00000
14 4.3322 0.00000
15 4.9893 0.00000
16 5.1911 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.2624 2.00000
2 -13.3262 2.00000
3 -8.1744 2.00000
4 -7.6446 2.00000
5 -6.4580 2.00000
6 -6.1633 2.00000
7 -5.5359 2.05881
8 1.1610 0.00000
9 1.9839 0.00000
10 2.3461 0.00000
11 2.7514 0.00000
12 3.0580 0.00000
13 3.7956 0.00000
14 4.3260 0.00000
15 4.9721 0.00000
16 5.1690 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.2193 2.00000
2 -13.3924 2.00000
3 -8.1414 2.00000
4 -7.6229 2.00000
5 -6.4357 2.00000
6 -6.2040 2.00000
7 -5.4902 2.07090
8 1.1235 0.00000
9 1.8138 0.00000
10 2.1811 0.00000
11 2.6083 0.00000
12 3.2065 0.00000
13 3.5176 0.00000
14 4.2453 0.00000
15 4.7815 0.00000
16 5.1957 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.2194 2.00000
2 -13.3924 2.00000
3 -8.1416 2.00000
4 -7.6228 2.00000
5 -6.4367 2.00000
6 -6.2029 2.00000
7 -5.4903 2.07090
8 1.1236 0.00000
9 1.8004 0.00000
10 2.1843 0.00000
11 2.6310 0.00000
12 3.2088 0.00000
13 3.5300 0.00000
14 4.2085 0.00000
15 4.7870 0.00000
16 5.1652 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.691 10.206 0.006 0.009 -0.013 0.009 0.013 -0.020
10.206 15.564 0.009 0.013 -0.019 0.014 0.020 -0.030
0.006 0.009 -2.295 -0.001 0.003 -3.933 -0.002 0.005
0.009 0.013 -0.001 -2.293 0.004 -0.002 -3.931 0.007
-0.013 -0.019 0.003 0.004 -2.294 0.005 0.007 -3.933
0.009 0.014 -3.933 -0.002 0.005 -6.542 -0.004 0.009
0.013 0.020 -0.002 -3.931 0.007 -0.004 -6.539 0.013
-0.020 -0.030 0.005 0.007 -3.933 0.009 0.013 -6.543
total augmentation occupancy for first ion, spin component: 1
3.746 -1.011 -0.011 0.185 -0.327 -0.019 -0.105 0.169
-1.011 0.286 -0.056 -0.150 0.233 0.023 0.058 -0.086
-0.011 -0.056 3.030 -0.135 0.118 -0.818 0.012 0.013
0.185 -0.150 -0.135 3.691 0.120 0.013 -0.982 0.026
-0.327 0.233 0.118 0.120 3.640 0.012 0.026 -1.000
-0.019 0.023 -0.818 0.013 0.012 0.222 0.004 -0.016
-0.105 0.058 0.012 -0.982 0.026 0.004 0.264 -0.024
0.169 -0.086 0.013 0.026 -1.000 -0.016 -0.024 0.279
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 53.48750 -100.91060 86.59662 1.66116 -0.15898 -10.97704
Hartree 100.58149 -10.50997 150.43467 1.05883 0.03068 1.01928
E(xc) -42.95405 -42.91216 -43.08769 -0.00012 -0.00158 -0.15537
Local -234.41242 34.22283 -319.11086 -2.74705 0.01557 2.09695
n-local -23.83789 -24.25558 -23.89133 0.00266 0.00144 -0.11311
augment 1.03654 1.02495 1.01635 -0.00011 0.00023 -0.00318
Kinetic 140.31508 136.92076 142.36165 0.03023 0.10408 7.69026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3696911 -1.0057056 -0.2665105 0.0055985 -0.0085565 -0.4422198
in kB -3.5049436 -9.5348296 -2.5267154 0.0530780 -0.0811215 -4.1925696
external PRESSURE = -5.1888296 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.147E+02 0.414E+01 0.184E+02 -.976E+01 -.657E+01 -.218E+02 -.517E+01 0.231E+01 0.334E+01 -.222E-02 0.119E-02 0.905E-04
-.147E+02 0.357E+01 -.185E+02 0.989E+01 -.614E+01 0.219E+02 0.511E+01 0.247E+01 -.335E+01 0.208E-02 0.147E-02 -.118E-03
0.359E+02 -.291E+01 -.165E+02 -.389E+02 0.213E+01 0.185E+02 0.295E+01 0.103E+01 -.181E+01 -.703E-03 0.440E-03 -.219E-03
0.188E+02 0.342E+02 -.118E+02 -.201E+02 -.372E+02 0.132E+02 0.118E+01 0.284E+01 -.145E+01 -.795E-03 0.352E-03 -.744E-04
-.145E+02 0.209E+01 -.272E+02 0.154E+02 -.222E+01 0.309E+02 -.915E+00 0.179E+00 -.363E+01 0.677E-03 0.556E-03 -.313E-03
-.119E+02 -.392E+02 0.375E+01 0.116E+02 0.428E+02 -.387E+01 0.248E+00 -.363E+01 0.944E-01 0.106E-02 -.798E-04 -.158E-03
0.144E+02 0.229E+01 0.272E+02 -.153E+02 -.242E+01 -.309E+02 0.906E+00 0.182E+00 0.363E+01 -.670E-03 0.483E-03 0.395E-03
-.198E+02 0.336E+02 0.120E+02 0.212E+02 -.365E+02 -.134E+02 -.126E+01 0.279E+01 0.147E+01 0.817E-03 0.362E-03 0.150E-04
-.359E+02 -.433E+01 0.165E+02 0.389E+02 0.368E+01 -.185E+02 -.298E+01 0.909E+00 0.181E+01 0.734E-03 0.580E-03 0.183E-03
0.130E+02 -.389E+02 -.390E+01 -.128E+02 0.425E+02 0.403E+01 -.150E+00 -.365E+01 -.106E+00 -.103E-02 -.166E-03 0.135E-03
-----------------------------------------------------------------------------------------------
0.733E-01 -.544E+01 -.690E-02 -.160E-13 0.711E-14 0.266E-14 -.762E-01 0.543E+01 0.594E-02 -.467E-04 0.519E-02 -.638E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54935 3.03125 1.75276 -0.274553 -0.113519 -0.032744
4.10231 3.05700 2.41657 0.284149 -0.108014 0.024770
1.51504 3.34283 2.43775 -0.072626 0.252399 0.194698
1.99392 2.10072 2.34235 -0.096957 -0.147236 -0.026374
4.41955 3.02513 3.57206 -0.011410 0.056266 0.096255
4.64112 4.18376 1.99426 -0.003439 -0.058231 -0.024784
2.23429 2.99831 0.59659 0.011264 0.058112 -0.095478
4.68688 2.14829 1.81973 0.102027 -0.139561 0.030333
5.12588 3.40180 1.73245 0.057061 0.257258 -0.191532
1.97428 4.13864 2.18102 0.004483 -0.057475 0.024855
-----------------------------------------------------------------------------------
total drift: -0.002868 -0.003133 -0.001015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0512237801 eV
energy without entropy= -39.0654147798 energy(sigma->0) = -39.05595411
d Force = 0.3453011E-01[ 0.104E-01, 0.586E-01] d Energy = 0.3435184E-01 0.178E-03
d Force = 0.1700191E+01[ 0.165E+01, 0.175E+01] d Ewald = 0.1700148E+01 0.422E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.034352 1 .order -0.034530 -0.058612 -0.010448
(g-gl).g = 0.862E-01 g.g = 0.105E+00 gl.gl = 0.151E+00
g(Force) = 0.105E+00 g(Stress)= 0.000E+00 ortho = 0.102E-01
gamma = 0.57217
trial = 0.53103
opt step = 0.64944 (harmonic = 0.64623) maximal distance =0.01987892
next E = -39.052387 (d E = -0.03551)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1183933E-02 (-0.5257307E-02)
number of electron 14.0000012 magnetization
augmentation part 0.1299895 magnetization
free energy = -0.390524088669E+02 energy without entropy= -0.390666246138E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2441360E-04 (-0.1224174E-03)
number of electron 14.0000012 magnetization
augmentation part 0.1298671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
1.9259
free energy = -0.390524332805E+02 energy without entropy= -0.390666379324E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.3870081E-04 (-0.1059697E-04)
number of electron 14.0000012 magnetization
augmentation part 0.1298885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
1.0448 2.2240
free energy = -0.390523945797E+02 energy without entropy= -0.390665906240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.6860770E-06 (-0.9819687E-06)
number of electron 14.0000012 magnetization
augmentation part 0.1298885 magnetization
free energy = -0.390523952658E+02 energy without entropy= -0.390665922442E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.8656 2 -33.8646 3 -42.0160 4 -39.3446 5 -38.2959
6 -41.2568 7 -38.2944 8 -39.3597 9 -42.0107 10 -41.2753
E-fermi : -5.2569 XC(G=0): -4.6273 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.3770 2.00000
2 -13.3895 2.00000
3 -8.2392 2.00000
4 -6.7511 2.00000
5 -6.5041 2.00000
6 -6.0664 2.00000
7 -5.4353 2.01998
8 -0.0663 -0.00000
9 1.3001 0.00000
10 2.1052 0.00000
11 2.9723 0.00000
12 3.0610 0.00000
13 3.4747 0.00000
14 3.8992 0.00000
15 5.4942 0.00000
16 5.8656 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.3322 2.00000
2 -13.4614 2.00000
3 -8.2021 2.00000
4 -6.7649 2.00000
5 -6.4306 2.00000
6 -6.1093 2.00000
7 -5.3552 1.73076
8 0.1755 0.00000
9 0.5032 0.00000
10 1.4369 0.00000
11 2.5831 0.00000
12 3.2860 0.00000
13 4.1150 0.00000
14 4.4382 0.00000
15 6.0410 0.00000
16 6.1056 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.3710 2.00000
2 -13.3845 2.00000
3 -8.2848 2.00000
4 -6.7620 2.00000
5 -6.5278 2.00000
6 -6.1093 2.00000
7 -5.4316 2.01305
8 0.6114 0.00000
9 1.5033 0.00000
10 2.4188 0.00000
11 2.6125 0.00000
12 3.2432 0.00000
13 3.6302 0.00000
14 3.9680 0.00000
15 3.9881 0.00000
16 5.3263 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.3251 2.00000
2 -13.4549 2.00000
3 -8.2444 2.00000
4 -6.7788 2.00000
5 -6.4516 2.00000
6 -6.1575 2.00000
7 -5.3533 1.71985
8 0.4853 0.00000
9 1.4016 0.00000
10 1.6772 0.00000
11 2.6163 0.00000
12 3.3164 0.00000
13 3.5718 0.00000
14 3.8367 0.00000
15 3.9689 0.00000
16 5.6145 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.2461 2.00000
2 -13.3011 2.00000
3 -8.1393 2.00000
4 -7.6455 2.00000
5 -6.4363 2.00000
6 -6.1035 2.00000
7 -5.5470 2.05960
8 0.6435 0.00000
9 1.6906 0.00000
10 2.3476 0.00000
11 2.8934 0.00000
12 3.2423 0.00000
13 3.7828 0.00000
14 3.9770 0.00000
15 4.4102 0.00000
16 5.0674 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.2039 2.00000
2 -13.3690 2.00000
3 -8.1093 2.00000
4 -7.6248 2.00000
5 -6.4113 2.00000
6 -6.1403 2.00000
7 -5.5041 2.07088
8 0.9101 0.00000
9 1.1087 0.00000
10 1.8064 0.00000
11 2.7644 0.00000
12 3.4778 0.00000
13 3.8079 0.00000
14 4.1462 0.00000
15 5.0168 0.00000
16 5.3944 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.2409 2.00000
2 -13.2970 2.00000
3 -8.1750 2.00000
4 -7.6490 2.00000
5 -6.4526 2.00000
6 -6.1501 2.00000
7 -5.5467 2.05972
8 1.1643 0.00000
9 1.9660 0.00000
10 2.3134 0.00000
11 2.7257 0.00000
12 3.0745 0.00000
13 3.7637 0.00000
14 4.3278 0.00000
15 4.9811 0.00000
16 5.1944 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.2410 2.00000
2 -13.2968 2.00000
3 -8.1751 2.00000
4 -7.6490 2.00000
5 -6.4533 2.00000
6 -6.1495 2.00000
7 -5.5467 2.05972
8 1.1576 0.00000
9 1.9622 0.00000
10 2.3316 0.00000
11 2.7376 0.00000
12 3.0623 0.00000
13 3.7846 0.00000
14 4.3217 0.00000
15 4.9637 0.00000
16 5.1733 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.1977 2.00000
2 -13.3636 2.00000
3 -8.1417 2.00000
4 -7.6274 2.00000
5 -6.4282 2.00000
6 -6.1910 2.00000
7 -5.5030 2.07091
8 1.1065 0.00000
9 1.8087 0.00000
10 2.1814 0.00000
11 2.5941 0.00000
12 3.2039 0.00000
13 3.5117 0.00000
14 4.2296 0.00000
15 4.7702 0.00000
16 5.1927 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.1977 2.00000
2 -13.3636 2.00000
3 -8.1419 2.00000
4 -7.6273 2.00000
5 -6.4292 2.00000
6 -6.1899 2.00000
7 -5.5030 2.07091
8 1.1067 0.00000
9 1.7954 0.00000
10 2.1843 0.00000
11 2.6174 0.00000
12 3.2053 0.00000
13 3.5232 0.00000
14 4.1946 0.00000
15 4.7754 0.00000
16 5.1616 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.691 10.206 0.006 0.008 -0.013 0.009 0.013 -0.020
10.206 15.563 0.009 0.013 -0.019 0.014 0.020 -0.030
0.006 0.009 -2.295 -0.001 0.003 -3.933 -0.002 0.005
0.008 0.013 -0.001 -2.293 0.004 -0.002 -3.931 0.007
-0.013 -0.019 0.003 0.004 -2.294 0.005 0.007 -3.933
0.009 0.014 -3.933 -0.002 0.005 -6.542 -0.004 0.009
0.013 0.020 -0.002 -3.931 0.007 -0.004 -6.539 0.012
-0.020 -0.030 0.005 0.007 -3.933 0.009 0.012 -6.543
total augmentation occupancy for first ion, spin component: 1
3.745 -1.009 -0.008 0.172 -0.310 -0.020 -0.100 0.164
-1.009 0.285 -0.057 -0.146 0.229 0.023 0.057 -0.085
-0.008 -0.057 3.016 -0.134 0.121 -0.814 0.011 0.013
0.172 -0.146 -0.134 3.689 0.142 0.012 -0.981 0.019
-0.310 0.229 0.121 0.142 3.640 0.011 0.019 -0.999
-0.020 0.023 -0.814 0.012 0.011 0.221 0.004 -0.016
-0.100 0.057 0.011 -0.981 0.019 0.004 0.263 -0.022
0.164 -0.085 0.013 0.019 -0.999 -0.016 -0.022 0.279
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 53.77022 -101.09976 86.13792 1.66291 -0.14865 -10.46662
Hartree 100.53300 -10.42159 150.12466 1.05732 0.03030 1.03405
E(xc) -42.93535 -42.89570 -43.07385 -0.00005 -0.00164 -0.15793
Local -234.59370 34.23741 -318.35151 -2.74693 0.00947 1.74523
n-local -23.77351 -24.18119 -23.84333 0.00274 0.00158 -0.11862
augment 1.03833 1.02758 1.01777 -0.00010 0.00022 -0.00379
Kinetic 140.12285 136.79427 142.38037 0.02893 0.10484 7.72724
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4241040 -1.1249029 -0.1939068 0.0048211 -0.0038842 -0.2404496
in kB -4.0208178 -10.6649075 -1.8383790 0.0457073 -0.0368251 -2.2796388
external PRESSURE = -5.5080348 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.149E+02 0.422E+01 0.182E+02 -.101E+02 -.667E+01 -.215E+02 -.526E+01 0.229E+01 0.336E+01 0.208E-02 0.830E-03 -.119E-02
-.150E+02 0.364E+01 -.182E+02 0.102E+02 -.623E+01 0.215E+02 0.520E+01 0.245E+01 -.336E+01 -.199E-02 0.580E-03 0.122E-02
0.358E+02 -.289E+01 -.164E+02 -.387E+02 0.209E+01 0.184E+02 0.293E+01 0.104E+01 -.180E+01 0.142E-03 0.563E-03 0.104E-03
0.189E+02 0.341E+02 -.117E+02 -.201E+02 -.370E+02 0.131E+02 0.118E+01 0.281E+01 -.143E+01 0.727E-03 -.263E-03 0.454E-04
-.146E+02 0.207E+01 -.273E+02 0.155E+02 -.219E+01 0.311E+02 -.929E+00 0.177E+00 -.364E+01 -.628E-03 0.217E-03 0.660E-03
-.119E+02 -.392E+02 0.366E+01 0.116E+02 0.427E+02 -.377E+01 0.257E+00 -.362E+01 0.752E-01 -.630E-03 0.806E-03 0.212E-03
0.145E+02 0.227E+01 0.273E+02 -.154E+02 -.240E+01 -.311E+02 0.920E+00 0.180E+00 0.364E+01 0.631E-03 0.281E-03 -.697E-03
-.199E+02 0.334E+02 0.119E+02 0.212E+02 -.363E+02 -.132E+02 -.126E+01 0.276E+01 0.145E+01 -.720E-03 -.258E-03 -.169E-04
-.357E+02 -.431E+01 0.164E+02 0.387E+02 0.364E+01 -.184E+02 -.296E+01 0.919E+00 0.180E+01 -.151E-03 0.446E-03 -.892E-04
0.130E+02 -.388E+02 -.381E+01 -.128E+02 0.424E+02 0.393E+01 -.158E+00 -.364E+01 -.866E-01 0.601E-03 0.874E-03 -.197E-03
-----------------------------------------------------------------------------------------------
0.744E-01 -.538E+01 -.733E-02 0.107E-13 0.711E-14 0.977E-14 -.769E-01 0.537E+01 0.667E-02 0.667E-04 0.407E-02 0.511E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.55189 3.03094 1.75361 -0.433360 -0.158988 0.038578
4.09980 3.05647 2.41573 0.442341 -0.142795 -0.046148
1.51218 3.34550 2.44051 0.006598 0.244804 0.148498
1.99121 2.09728 2.34147 -0.066084 -0.088203 -0.051446
4.41886 3.02591 3.56842 -0.002205 0.055913 0.151115
4.64150 4.18406 1.99532 0.013642 -0.067027 -0.038601
2.23497 2.99909 0.60022 0.002220 0.058064 -0.149493
4.68969 2.14501 1.82063 0.071038 -0.085181 0.053926
5.12861 3.40456 1.72969 -0.021453 0.248299 -0.145369
1.97391 4.13890 2.17994 -0.012736 -0.064886 0.038940
-----------------------------------------------------------------------------------
total drift: -0.002378 -0.001487 -0.000609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0523952658 eV
energy without entropy= -39.0665922442 energy(sigma->0) = -39.05712759
d Force = 0.1166612E-02[ 0.352E-05, 0.233E-02] d Energy = 0.1171486E-02-0.487E-05
d Force = 0.3651336E+00[ 0.363E+00, 0.368E+00] d Ewald = 0.3651332E+00 0.374E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1613826E-01 (-0.3016666E-01)
number of electron 14.0000012 magnetization
augmentation part 0.1299357 magnetization
free energy = -0.390685328388E+02 energy without entropy= -0.390826732173E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2216458E-03 (-0.7778044E-03)
number of electron 14.0000012 magnetization
augmentation part 0.1298872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
1.6588
free energy = -0.390687544846E+02 energy without entropy= -0.390829003254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1390323E-03 (-0.7434823E-04)
number of electron 14.0000012 magnetization
augmentation part 0.1299427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
1.0206 1.9389
free energy = -0.390686154523E+02 energy without entropy= -0.390827728825E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2602920E-05 (-0.9669277E-05)
number of electron 14.0000012 magnetization
augmentation part 0.1299427 magnetization
free energy = -0.390686180552E+02 energy without entropy= -0.390827743879E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.8700 2 -33.8684 3 -42.0235 4 -39.2943 5 -38.3048
6 -41.3276 7 -38.3036 8 -39.3104 9 -42.0203 10 -41.3445
E-fermi : -5.2033 XC(G=0): -4.6315 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.3554 2.00000
2 -13.3778 2.00000
3 -8.2586 2.00000
4 -6.7795 2.00000
5 -6.4867 2.00000
6 -6.0754 2.00000
7 -5.3866 2.02839
8 -0.0621 -0.00000
9 1.2818 0.00000
10 2.0933 0.00000
11 2.9618 0.00000
12 3.0548 0.00000
13 3.4561 0.00000
14 3.9106 0.00000
15 5.4786 0.00000
16 5.8639 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.3095 2.00000
2 -13.4510 2.00000
3 -8.2216 2.00000
4 -6.7950 2.00000
5 -6.4140 2.00000
6 -6.1172 2.00000
7 -5.3009 1.72712
8 0.1702 0.00000
9 0.5027 0.00000
10 1.4200 0.00000
11 2.5352 0.00000
12 3.3099 0.00000
13 4.1101 0.00000
14 4.4272 0.00000
15 6.0161 0.00000
16 6.1059 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.3493 2.00000
2 -13.3728 2.00000
3 -8.3038 2.00000
4 -6.7917 2.00000
5 -6.5110 2.00000
6 -6.1168 2.00000
7 -5.3828 2.02189
8 0.6128 0.00000
9 1.4835 0.00000
10 2.4196 0.00000
11 2.5807 0.00000
12 3.2615 0.00000
13 3.6116 0.00000
14 3.9661 0.00000
15 3.9857 0.00000
16 5.3354 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.3024 2.00000
2 -13.4445 2.00000
3 -8.2634 2.00000
4 -6.8104 2.00000
5 -6.4357 2.00000
6 -6.1635 2.00000
7 -5.2989 1.71591
8 0.4720 0.00000
9 1.3979 0.00000
10 1.6682 0.00000
11 2.5655 0.00000
12 3.3494 0.00000
13 3.5656 0.00000
14 3.8497 0.00000
15 3.9653 0.00000
16 5.5937 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.2242 2.00000
2 -13.2892 2.00000
3 -8.1567 2.00000
4 -7.6498 2.00000
5 -6.4352 2.00000
6 -6.1241 2.00000
7 -5.4992 2.05709
8 0.6438 0.00000
9 1.6719 0.00000
10 2.3292 0.00000
11 2.8739 0.00000
12 3.2465 0.00000
13 3.7912 0.00000
14 3.9675 0.00000
15 4.4305 0.00000
16 5.0629 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.1811 2.00000
2 -13.3584 2.00000
3 -8.1270 2.00000
4 -7.6292 2.00000
5 -6.4160 2.00000
6 -6.1593 2.00000
7 -5.4486 2.07091
8 0.8966 0.00000
9 1.1059 0.00000
10 1.7933 0.00000
11 2.7478 0.00000
12 3.4768 0.00000
13 3.7945 0.00000
14 4.1492 0.00000
15 5.0289 0.00000
16 5.3851 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.2189 2.00000
2 -13.2851 2.00000
3 -8.1923 2.00000
4 -7.6533 2.00000
5 -6.4526 2.00000
6 -6.1700 2.00000
7 -5.4987 2.05731
8 1.1595 0.00000
9 1.9489 0.00000
10 2.2903 0.00000
11 2.7261 0.00000
12 3.0713 0.00000
13 3.7729 0.00000
14 4.3239 0.00000
15 4.9741 0.00000
16 5.2043 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.2191 2.00000
2 -13.2848 2.00000
3 -8.1923 2.00000
4 -7.6532 2.00000
5 -6.4534 2.00000
6 -6.1693 2.00000
7 -5.4987 2.05731
8 1.1528 0.00000
9 1.9450 0.00000
10 2.3084 0.00000
11 2.7377 0.00000
12 3.0595 0.00000
13 3.7939 0.00000
14 4.3182 0.00000
15 4.9541 0.00000
16 5.1865 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.1747 2.00000
2 -13.3528 2.00000
3 -8.1591 2.00000
4 -7.6318 2.00000
5 -6.4348 2.00000
6 -6.2082 2.00000
7 -5.4476 2.07091
8 1.0866 0.00000
9 1.8016 0.00000
10 2.1770 0.00000
11 2.5704 0.00000
12 3.2054 0.00000
13 3.5227 0.00000
14 4.2307 0.00000
15 4.7627 0.00000
16 5.1915 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.1747 2.00000
2 -13.3528 2.00000
3 -8.1593 2.00000
4 -7.6317 2.00000
5 -6.4359 2.00000
6 -6.2070 2.00000
7 -5.4476 2.07091
8 1.0868 0.00000
9 1.7886 0.00000
10 2.1790 0.00000
11 2.5955 0.00000
12 3.2054 0.00000
13 3.5334 0.00000
14 4.1961 0.00000
15 4.7693 0.00000
16 5.1589 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.691 10.206 0.006 0.008 -0.013 0.010 0.013 -0.020
10.206 15.563 0.009 0.012 -0.019 0.015 0.020 -0.030
0.006 0.009 -2.295 -0.001 0.003 -3.933 -0.002 0.005
0.008 0.012 -0.001 -2.294 0.004 -0.002 -3.931 0.007
-0.013 -0.019 0.003 0.004 -2.294 0.005 0.007 -3.933
0.010 0.015 -3.933 -0.002 0.005 -6.543 -0.004 0.009
0.013 0.020 -0.002 -3.931 0.007 -0.004 -6.540 0.012
-0.020 -0.030 0.005 0.007 -3.933 0.009 0.012 -6.543
total augmentation occupancy for first ion, spin component: 1
3.731 -1.004 -0.001 0.150 -0.314 -0.024 -0.092 0.163
-1.004 0.283 -0.062 -0.139 0.227 0.026 0.054 -0.084
-0.001 -0.062 3.018 -0.142 0.123 -0.816 0.012 0.014
0.150 -0.139 -0.142 3.682 0.135 0.013 -0.978 0.021
-0.314 0.227 0.123 0.135 3.595 0.012 0.021 -0.984
-0.024 0.026 -0.816 0.013 0.012 0.222 0.004 -0.017
-0.092 0.054 0.012 -0.978 0.021 0.004 0.262 -0.022
0.163 -0.084 0.014 0.021 -0.984 -0.017 -0.022 0.274
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 52.51034 -100.38692 85.32923 1.61463 -0.15960 -11.15406
Hartree 100.41965 -10.52080 149.10420 1.04556 0.02634 0.87606
E(xc) -42.91119 -42.87180 -43.04724 -0.00000 -0.00181 -0.16329
Local -233.57595 33.86815 -316.37984 -2.69778 0.02386 2.50159
n-local -23.78157 -24.15398 -23.85717 0.00230 0.00147 -0.12580
augment 1.04011 1.02892 1.01858 -0.00008 0.00021 -0.00353
Kinetic 140.08835 136.50615 142.26649 0.03245 0.10924 7.87695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7961763 -1.1162156 -0.1516841 -0.0029204 -0.0002864 -0.1920853
in kB -7.5483371 -10.5825460 -1.4380765 -0.0276873 -0.0027149 -1.8211102
external PRESSURE = -6.5229865 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.148E+02 0.458E+01 0.174E+02 -.996E+01 -.716E+01 -.206E+02 -.511E+01 0.238E+01 0.340E+01 -.561E-02 -.820E-03 -.718E-03
-.149E+02 0.401E+01 -.175E+02 0.101E+02 -.674E+01 0.207E+02 0.505E+01 0.254E+01 -.340E+01 0.621E-02 -.722E-03 0.663E-03
0.355E+02 -.300E+01 -.166E+02 -.384E+02 0.214E+01 0.186E+02 0.293E+01 0.108E+01 -.183E+01 -.239E-02 -.269E-03 0.637E-03
0.189E+02 0.340E+02 -.115E+02 -.201E+02 -.368E+02 0.129E+02 0.120E+01 0.281E+01 -.142E+01 -.106E-02 -.144E-03 0.126E-02
-.143E+02 0.188E+01 -.273E+02 0.153E+02 -.198E+01 0.312E+02 -.901E+00 0.158E+00 -.367E+01 0.153E-02 0.137E-03 0.328E-02
-.115E+02 -.392E+02 0.343E+01 0.112E+02 0.428E+02 -.352E+01 0.311E+00 -.365E+01 0.228E-01 0.249E-02 0.285E-02 -.314E-03
0.143E+02 0.209E+01 0.274E+02 -.152E+02 -.219E+01 -.312E+02 0.893E+00 0.161E+00 0.367E+01 -.146E-02 0.129E-03 -.341E-02
-.198E+02 0.333E+02 0.117E+02 0.212E+02 -.361E+02 -.131E+02 -.128E+01 0.276E+01 0.144E+01 0.110E-02 0.401E-04 -.122E-02
-.354E+02 -.441E+01 0.166E+02 0.383E+02 0.368E+01 -.186E+02 -.295E+01 0.961E+00 0.184E+01 0.241E-02 -.333E-03 -.597E-03
0.127E+02 -.388E+02 -.358E+01 -.125E+02 0.424E+02 0.368E+01 -.210E+00 -.367E+01 -.348E-01 -.255E-02 0.295E-02 0.346E-03
-----------------------------------------------------------------------------------------------
0.823E-01 -.553E+01 -.157E-01 -.533E-14 0.000E+00 0.266E-14 -.846E-01 0.552E+01 0.144E-01 0.674E-03 0.381E-02 -.804E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54479 3.02614 1.75615 -0.242600 -0.201241 0.143856
4.10721 3.05171 2.41301 0.245707 -0.187516 -0.144351
1.50729 3.35677 2.44937 0.053149 0.227489 0.096413
1.98466 2.08884 2.33853 -0.049164 -0.055820 -0.054523
4.41759 3.02879 3.56603 0.039208 0.060339 0.193777
4.64255 4.18280 1.99616 0.022383 -0.039628 -0.065497
2.23622 3.00203 0.60262 -0.039947 0.061362 -0.193821
4.69656 2.13695 1.82365 0.056090 -0.059699 0.053203
5.13285 3.41608 1.72093 -0.062123 0.231571 -0.095524
1.97290 4.13762 2.17908 -0.022703 -0.036858 0.066467
-----------------------------------------------------------------------------------
total drift: -0.001674 -0.002402 -0.001380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0686180552 eV
energy without entropy= -39.0827743879 energy(sigma->0) = -39.07333683
d Force = 0.1620796E-01[ 0.139E-01, 0.185E-01] d Energy = 0.1622279E-01-0.148E-04
d Force = 0.1355742E+01[ 0.136E+01, 0.135E+01] d Ewald = 0.1355730E+01 0.120E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016223 1 .order -0.016208 -0.018519 -0.013897
(g-gl).g = 0.394E-01 g.g = 0.334E-01 gl.gl = 0.105E+00
g(Force) = 0.334E-01 g(Stress)= 0.000E+00 ortho = 0.297E-04
gamma = 0.37725
trial = 0.55471
opt step = 2.21886 (harmonic = 2.22277) maximal distance =0.04608841
next E = -39.089498 (d E = -0.03710)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2129114E-01 (-0.2706678E+00)
number of electron 14.0000017 magnetization
augmentation part 0.1296443 magnetization
free energy = -0.390899065959E+02 energy without entropy= -0.391038686181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1989617E-02 (-0.6954004E-02)
number of electron 14.0000017 magnetization
augmentation part 0.1297362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
1.6346
free energy = -0.390918962126E+02 energy without entropy= -0.391058858093E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.1262396E-02 (-0.6681668E-03)
number of electron 14.0000017 magnetization
augmentation part 0.1299182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
1.0275 1.9329
free energy = -0.390906338164E+02 energy without entropy= -0.391046674949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2378183E-04 (-0.8517559E-04)
number of electron 14.0000017 magnetization
augmentation part 0.1298054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
1.0294 2.1098 1.5518
free energy = -0.390906575982E+02 energy without entropy= -0.391046859109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.6400305E-05 (-0.1118104E-04)
number of electron 14.0000017 magnetization
augmentation part 0.1297683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.4672 1.3136 1.1444 1.1444
free energy = -0.390906639985E+02 energy without entropy= -0.391046883814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2839954E-07 (-0.8249066E-06)
number of electron 14.0000017 magnetization
augmentation part 0.1297683 magnetization
free energy = -0.390906640269E+02 energy without entropy= -0.391046890776E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.8775 2 -33.8747 3 -42.0499 4 -39.1513 5 -38.3302
6 -41.5202 7 -38.3299 8 -39.1718 9 -42.0522 10 -41.5318
E-fermi : -5.0307 XC(G=0): -4.6436 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2900 2.00000
2 -13.3413 2.00000
3 -8.3063 2.00000
4 -6.8603 2.00000
5 -6.4371 2.00000
6 -6.0893 2.00000
7 -5.2298 2.04937
8 -0.0471 -0.00000
9 1.2240 0.00000
10 2.0578 0.00000
11 2.9261 0.00000
12 3.0331 0.00000
13 3.4096 0.00000
14 3.9420 0.00000
15 5.4347 0.00000
16 5.8652 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.2407 2.00000
2 -13.4182 2.00000
3 -8.2696 2.00000
4 -6.8803 2.00000
5 -6.3658 2.00000
6 -6.1286 2.00000
7 -5.1270 1.71964
8 0.1511 -0.00000
9 0.5035 0.00000
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12 3.3746 0.00000
13 4.0980 0.00000
14 4.3940 0.00000
15 5.9361 0.00000
16 6.1097 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2838 2.00000
2 -13.3361 2.00000
3 -8.3504 2.00000
4 -6.8759 2.00000
5 -6.4626 2.00000
6 -6.1268 2.00000
7 -5.2254 2.04433
8 0.6164 0.00000
9 1.4193 0.00000
10 2.4096 0.00000
11 2.5067 0.00000
12 3.3058 0.00000
13 3.5628 0.00000
14 3.9521 0.00000
15 3.9904 0.00000
16 5.3598 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.2335 2.00000
2 -13.4116 2.00000
3 -8.3102 2.00000
4 -6.8995 2.00000
5 -6.3891 2.00000
6 -6.1700 2.00000
7 -5.1248 1.70734
8 0.4288 0.00000
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10 1.6467 0.00000
11 2.4137 0.00000
12 3.4298 0.00000
13 3.5667 0.00000
14 3.8701 0.00000
15 3.9796 0.00000
16 5.5186 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.1576 2.00000
2 -13.2520 2.00000
3 -8.1999 2.00000
4 -7.6607 2.00000
5 -6.4358 2.00000
6 -6.1721 2.00000
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11 2.8216 0.00000
12 3.2555 0.00000
13 3.8062 0.00000
14 3.9506 0.00000
15 4.4899 0.00000
16 5.0454 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.1118 2.00000
2 -13.3249 2.00000
3 -8.1706 2.00000
4 -7.6405 2.00000
5 -6.4318 2.00000
6 -6.2016 2.00000
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k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.1524 2.00000
2 -13.2478 2.00000
3 -8.2350 2.00000
4 -7.6640 2.00000
5 -6.4568 2.00000
6 -6.2150 2.00000
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12 3.0726 0.00000
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k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.1526 2.00000
2 -13.2475 2.00000
3 -8.2350 2.00000
4 -7.6639 2.00000
5 -6.4579 2.00000
6 -6.2140 2.00000
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k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.1052 2.00000
2 -13.3189 2.00000
3 -8.2020 2.00000
4 -7.6431 2.00000
5 -6.4569 2.00000
6 -6.2442 2.00000
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k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.1051 2.00000
2 -13.3189 2.00000
3 -8.2022 2.00000
4 -7.6429 2.00000
5 -6.4582 2.00000
6 -6.2430 2.00000
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8 1.0235 0.00000
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11 2.5288 0.00000
12 3.2017 0.00000
13 3.5705 0.00000
14 4.2061 0.00000
15 4.7483 0.00000
16 5.1517 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.690 10.204 0.007 0.008 -0.013 0.011 0.012 -0.020
10.204 15.560 0.011 0.012 -0.019 0.017 0.019 -0.030
0.007 0.011 -2.296 -0.002 0.003 -3.935 -0.003 0.005
0.008 0.012 -0.002 -2.294 0.003 -0.003 -3.932 0.007
-0.013 -0.019 0.003 0.003 -2.295 0.005 0.007 -3.933
0.011 0.017 -3.935 -0.003 0.005 -6.547 -0.005 0.010
0.012 0.019 -0.003 -3.932 0.007 -0.005 -6.543 0.012
-0.020 -0.030 0.005 0.007 -3.933 0.010 0.012 -6.543
total augmentation occupancy for first ion, spin component: 1
3.680 -0.984 0.010 0.083 -0.333 -0.031 -0.068 0.166
-0.984 0.276 -0.073 -0.116 0.228 0.030 0.046 -0.083
0.010 -0.073 3.020 -0.169 0.133 -0.819 0.016 0.014
0.083 -0.116 -0.169 3.659 0.115 0.017 -0.968 0.026
-0.333 0.228 0.133 0.115 3.453 0.013 0.026 -0.937
-0.031 0.030 -0.819 0.017 0.013 0.224 0.004 -0.018
-0.068 0.046 0.016 -0.968 0.026 0.004 0.259 -0.023
0.166 -0.083 0.014 0.026 -0.937 -0.018 -0.023 0.259
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 48.70863 -98.27147 82.91049 1.46796 -0.18901 -13.14603
Hartree 99.98466 -10.80026 145.96057 1.00872 0.01468 0.40616
E(xc) -42.83843 -42.80324 -42.96761 0.00016 -0.00225 -0.17838
Local -230.35322 32.71837 -310.39127 -2.54649 0.06495 4.72156
n-local -23.78655 -24.04970 -23.88879 0.00083 0.00022 -0.14375
augment 1.04686 1.03470 1.02334 -0.00008 0.00011 -0.00261
Kinetic 139.94854 135.62673 141.86540 0.04267 0.12172 8.33778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8754539 -1.1308066 -0.0737970 -0.0262360 0.0104362 -0.0052730
in kB -17.7806840 -10.7208789 -0.6996502 -0.2487371 0.0989433 -0.0499920
external PRESSURE = -9.7337377 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.145E+02 0.561E+01 0.151E+02 -.956E+01 -.858E+01 -.182E+02 -.470E+01 0.264E+01 0.349E+01 -.156E-03 0.216E-02 -.266E-03
-.146E+02 0.507E+01 -.152E+02 0.968E+01 -.819E+01 0.183E+02 0.461E+01 0.280E+01 -.348E+01 0.314E-03 0.217E-02 0.214E-03
0.345E+02 -.334E+01 -.172E+02 -.372E+02 0.232E+01 0.191E+02 0.291E+01 0.118E+01 -.194E+01 -.288E-03 0.166E-02 -.362E-03
0.187E+02 0.335E+02 -.112E+02 -.200E+02 -.363E+02 0.125E+02 0.125E+01 0.280E+01 -.139E+01 0.323E-03 -.282E-03 -.604E-03
-.136E+02 0.133E+01 -.275E+02 0.146E+02 -.136E+01 0.316E+02 -.813E+00 0.983E-01 -.374E+01 0.163E-03 0.112E-02 -.909E-03
-.105E+02 -.391E+02 0.273E+01 0.101E+02 0.429E+02 -.273E+01 0.475E+00 -.374E+01 -.142E+00 0.572E-03 0.105E-02 0.118E-03
0.135E+02 0.152E+01 0.275E+02 -.145E+02 -.155E+01 -.316E+02 0.809E+00 0.989E-01 0.374E+01 -.113E-03 0.111E-02 0.937E-03
-.197E+02 0.329E+02 0.113E+02 0.211E+02 -.357E+02 -.127E+02 -.134E+01 0.276E+01 0.141E+01 -.292E-03 -.249E-03 0.610E-03
-.345E+02 -.475E+01 0.172E+02 0.372E+02 0.386E+01 -.191E+02 -.294E+01 0.106E+01 0.195E+01 0.292E-03 0.167E-02 0.361E-03
0.116E+02 -.388E+02 -.290E+01 -.113E+02 0.426E+02 0.292E+01 -.370E+00 -.376E+01 0.128E+00 -.538E-03 0.106E-02 -.127E-03
-----------------------------------------------------------------------------------------------
0.107E+00 -.596E+01 -.417E-01 0.195E-13 -.711E-14 -.311E-14 -.106E+00 0.594E+01 0.366E-01 0.276E-03 0.115E-01 -.281E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52349 3.01173 1.76378 0.262839 -0.331896 0.422780
4.12944 3.03742 2.40485 -0.275395 -0.316120 -0.402010
1.49264 3.39057 2.47594 0.184941 0.169713 -0.053966
1.96499 2.06351 2.32974 -0.001278 0.038075 -0.062662
4.41377 3.03743 3.55886 0.160038 0.077686 0.321187
4.64569 4.17904 1.99868 0.049292 0.048699 -0.142957
2.23997 3.01083 0.60984 -0.163336 0.075232 -0.327390
4.71716 2.11277 1.83274 0.015305 0.011674 0.050499
5.14559 3.45065 1.69463 -0.178125 0.173897 0.048055
1.96988 4.13379 2.17650 -0.054282 0.053040 0.146464
-----------------------------------------------------------------------------------
total drift: 0.000986 -0.006979 -0.005152
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0906640269 eV
energy without entropy= -39.1046890776 energy(sigma->0) = -39.09533904
d Force = 0.2229355E-01[ 0.290E-02, 0.417E-01] d Energy = 0.2204597E-01 0.248E-03
d Force = 0.4105342E+01[ 0.413E+01, 0.408E+01] d Ewald = 0.4104989E+01 0.353E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1293964E-01 (-0.2979448E-01)
number of electron 14.0000021 magnetization
augmentation part 0.1293856 magnetization
free energy = -0.391036036365E+02 energy without entropy= -0.391173304034E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1495275E-03 (-0.6380000E-03)
number of electron 14.0000021 magnetization
augmentation part 0.1293741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8578
1.8578
free energy = -0.391034541090E+02 energy without entropy= -0.391171967496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2332254E-03 (-0.1007559E-03)
number of electron 14.0000021 magnetization
augmentation part 0.1294557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
1.0943 1.8792
free energy = -0.391032208836E+02 energy without entropy= -0.391169994011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.7312271E-05 (-0.1862267E-04)
number of electron 14.0000021 magnetization
augmentation part 0.1294126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
1.9695 1.1821 1.3654
free energy = -0.391032281959E+02 energy without entropy= -0.391170043229E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6345717E-06 (-0.9564496E-06)
number of electron 14.0000021 magnetization
augmentation part 0.1294126 magnetization
free energy = -0.391032288305E+02 energy without entropy= -0.391170045593E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.8828 2 -33.8804 3 -42.0734 4 -39.1325 5 -38.2756
6 -41.5775 7 -38.2741 8 -39.1499 9 -42.0752 10 -41.5880
E-fermi : -4.9858 XC(G=0): -4.6476 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2821 2.00000
2 -13.3392 2.00000
3 -8.3331 2.00000
4 -6.8439 2.00000
5 -6.4159 2.00000
6 -6.0879 2.00000
7 -5.1836 2.04785
8 -0.0462 -0.00000
9 1.2035 0.00000
10 2.0652 0.00000
11 2.9087 0.00000
12 3.0080 0.00000
13 3.3859 0.00000
14 3.9021 0.00000
15 5.4129 0.00000
16 5.8611 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.2324 2.00000
2 -13.4164 2.00000
3 -8.2964 2.00000
4 -6.8674 2.00000
5 -6.3413 2.00000
6 -6.1237 2.00000
7 -5.0836 1.72770
8 0.1492 -0.00000
9 0.4999 0.00000
10 1.3844 0.00000
11 2.3506 0.00000
12 3.3379 0.00000
13 4.0585 0.00000
14 4.3912 0.00000
15 5.9152 0.00000
16 6.0990 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2759 2.00000
2 -13.3339 2.00000
3 -8.3771 2.00000
4 -6.8621 2.00000
5 -6.4411 2.00000
6 -6.1223 2.00000
7 -5.1790 2.04246
8 0.6101 0.00000
9 1.3966 0.00000
10 2.4092 0.00000
11 2.5061 0.00000
12 3.2969 0.00000
13 3.5433 0.00000
14 3.9280 0.00000
15 3.9494 0.00000
16 5.3719 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.2252 2.00000
2 -13.4098 2.00000
3 -8.3369 2.00000
4 -6.8899 2.00000
5 -6.3646 2.00000
6 -6.1613 2.00000
7 -5.0813 1.71491
8 0.4286 0.00000
9 1.3764 0.00000
10 1.6465 0.00000
11 2.3752 0.00000
12 3.3892 0.00000
13 3.5827 0.00000
14 3.8341 0.00000
15 3.9884 0.00000
16 5.5039 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.1500 2.00000
2 -13.2500 2.00000
3 -8.2215 2.00000
4 -7.6299 2.00000
5 -6.4225 2.00000
6 -6.1916 2.00000
7 -5.3036 2.04717
8 0.6448 0.00000
9 1.5985 0.00000
10 2.2865 0.00000
11 2.7996 0.00000
12 3.2470 0.00000
13 3.8067 0.00000
14 3.9564 0.00000
15 4.4908 0.00000
16 5.0561 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.1039 2.00000
2 -13.3232 2.00000
3 -8.1919 2.00000
4 -7.6097 2.00000
5 -6.4241 2.00000
6 -6.2123 2.00000
7 -5.2365 2.07068
8 0.8493 0.00000
9 1.0961 0.00000
10 1.7743 0.00000
11 2.6764 0.00000
12 3.4583 0.00000
13 3.7503 0.00000
14 4.1594 0.00000
15 5.0878 0.00000
16 5.3402 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.1447 2.00000
2 -13.2457 2.00000
3 -8.2575 2.00000
4 -7.6320 2.00000
5 -6.4455 2.00000
6 -6.2322 2.00000
7 -5.3023 2.04775
8 1.1352 0.00000
9 1.8755 0.00000
10 2.2124 0.00000
11 2.7338 0.00000
12 3.0832 0.00000
13 3.8068 0.00000
14 4.3023 0.00000
15 4.9202 0.00000
16 5.2421 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.1449 2.00000
2 -13.2454 2.00000
3 -8.2576 2.00000
4 -7.6319 2.00000
5 -6.4467 2.00000
6 -6.2310 2.00000
7 -5.3023 2.04775
8 1.1286 0.00000
9 1.8723 0.00000
10 2.2279 0.00000
11 2.7480 0.00000
12 3.0713 0.00000
13 3.8272 0.00000
14 4.2981 0.00000
15 4.8942 0.00000
16 5.2346 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0971 2.00000
2 -13.3171 2.00000
3 -8.2243 2.00000
4 -7.6113 2.00000
5 -6.4538 2.00000
6 -6.2500 2.00000
7 -5.2354 2.07075
8 1.0261 0.00000
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10 2.1629 0.00000
11 2.4936 0.00000
12 3.1911 0.00000
13 3.5700 0.00000
14 4.2240 0.00000
15 4.7341 0.00000
16 5.1941 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0971 2.00000
2 -13.3171 2.00000
3 -8.2245 2.00000
4 -7.6110 2.00000
5 -6.4551 2.00000
6 -6.2487 2.00000
7 -5.2355 2.07075
8 1.0261 0.00000
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10 2.1607 0.00000
11 2.5242 0.00000
12 3.1863 0.00000
13 3.5792 0.00000
14 4.1920 0.00000
15 4.7437 0.00000
16 5.1561 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.689 10.204 0.007 0.008 -0.013 0.012 0.012 -0.020
10.204 15.560 0.011 0.012 -0.019 0.018 0.019 -0.030
0.007 0.011 -2.296 -0.002 0.003 -3.936 -0.003 0.005
0.008 0.012 -0.002 -2.294 0.003 -0.003 -3.933 0.006
-0.013 -0.019 0.003 0.003 -2.295 0.005 0.006 -3.933
0.012 0.018 -3.936 -0.003 0.005 -6.548 -0.005 0.010
0.012 0.019 -0.003 -3.933 0.006 -0.005 -6.543 0.012
-0.020 -0.030 0.005 0.006 -3.933 0.010 0.012 -6.544
total augmentation occupancy for first ion, spin component: 1
3.667 -0.978 0.004 0.095 -0.319 -0.030 -0.071 0.161
-0.978 0.274 -0.074 -0.116 0.223 0.030 0.046 -0.081
0.004 -0.074 3.020 -0.190 0.149 -0.821 0.021 0.011
0.095 -0.116 -0.190 3.606 0.108 0.022 -0.951 0.027
-0.319 0.223 0.149 0.108 3.451 0.010 0.027 -0.935
-0.030 0.030 -0.821 0.022 0.010 0.225 0.003 -0.018
-0.071 0.046 0.021 -0.951 0.027 0.003 0.253 -0.023
0.161 -0.081 0.011 0.027 -0.935 -0.018 -0.023 0.258
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 48.75050 -97.36261 80.96335 1.46242 -0.20035 -13.51884
Hartree 99.83589 -10.74782 145.15042 1.00478 0.01307 0.31002
E(xc) -42.81042 -42.77588 -42.93400 0.00009 -0.00225 -0.17944
Local -230.22772 32.06047 -307.98667 -2.53921 0.07480 5.11576
n-local -23.75099 -23.97582 -23.85413 0.00100 0.00024 -0.14716
augment 1.04792 1.03612 1.02667 -0.00007 0.00015 -0.00143
Kinetic 139.82703 135.26984 141.78174 0.04701 0.12182 8.35135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9137149 -1.0816301 -0.4385494 -0.0239829 0.0074841 -0.0697441
in kB -18.1434263 -10.2546497 -4.1577710 -0.2273759 0.0709547 -0.6612252
external PRESSURE = -10.8519490 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.148E+02 0.587E+01 0.149E+02 -.990E+01 -.893E+01 -.180E+02 -.471E+01 0.279E+01 0.327E+01 0.203E-02 0.271E-02 0.662E-03
-.149E+02 0.532E+01 -.150E+02 0.100E+02 -.853E+01 0.181E+02 0.462E+01 0.295E+01 -.326E+01 -.207E-02 0.272E-02 -.606E-03
0.343E+02 -.346E+01 -.172E+02 -.371E+02 0.240E+01 0.191E+02 0.293E+01 0.123E+01 -.196E+01 0.728E-03 0.714E-03 -.376E-03
0.189E+02 0.335E+02 -.110E+02 -.202E+02 -.363E+02 0.124E+02 0.130E+01 0.282E+01 -.139E+01 0.934E-03 0.310E-03 0.651E-05
-.135E+02 0.107E+01 -.273E+02 0.144E+02 -.106E+01 0.311E+02 -.781E+00 0.676E-01 -.367E+01 -.730E-03 0.792E-03 -.646E-03
-.102E+02 -.391E+02 0.245E+01 0.973E+01 0.429E+02 -.238E+01 0.536E+00 -.376E+01 -.210E+00 -.875E-03 0.515E-03 0.397E-03
0.134E+02 0.125E+01 0.273E+02 -.143E+02 -.125E+01 -.311E+02 0.777E+00 0.670E-01 0.367E+01 0.716E-03 0.784E-03 0.623E-03
-.199E+02 0.329E+02 0.112E+02 0.213E+02 -.357E+02 -.126E+02 -.139E+01 0.277E+01 0.141E+01 -.967E-03 0.359E-03 0.239E-04
-.343E+02 -.486E+01 0.172E+02 0.371E+02 0.392E+01 -.192E+02 -.296E+01 0.111E+01 0.197E+01 -.724E-03 0.711E-03 0.400E-03
0.114E+02 -.388E+02 -.261E+01 -.110E+02 0.426E+02 0.257E+01 -.430E+00 -.378E+01 0.195E+00 0.876E-03 0.565E-03 -.378E-03
-----------------------------------------------------------------------------------------------
0.109E+00 -.629E+01 -.325E-01 -.178E-14 -.711E-14 -.533E-14 -.108E+00 0.628E+01 0.278E-01 -.857E-04 0.102E-01 0.106E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52162 3.00409 1.77092 0.238710 -0.267841 0.142039
4.13138 3.03000 2.39784 -0.248201 -0.260871 -0.130715
1.49141 3.40088 2.48170 0.192884 0.169782 -0.056783
1.96021 2.05785 2.32682 -0.020480 -0.008356 -0.028464
4.41485 3.04049 3.56114 0.129330 0.075969 0.129061
4.64707 4.17873 1.99750 0.038503 0.036745 -0.148168
2.23884 3.01390 0.60749 -0.131556 0.072580 -0.130337
4.72234 2.10706 1.83557 0.032279 -0.027662 0.020075
5.14645 3.46119 1.68886 -0.188700 0.171237 0.052127
1.96846 4.13353 2.17770 -0.042770 0.038416 0.151165
-----------------------------------------------------------------------------------
total drift: 0.000924 -0.006002 -0.004581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1032288305 eV
energy without entropy= -39.1170045593 energy(sigma->0) = -39.10782074
d Force = 0.1257245E-01[ 0.992E-02, 0.152E-01] d Energy = 0.1256480E-01 0.764E-05
d Force = 0.9963786E+00[ 0.100E+01, 0.991E+00] d Ewald = 0.9964083E+00-0.297E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012565 1 .order -0.012572 -0.015226 -0.009919
(g-gl).g = 0.518E-01 g.g = 0.560E-01 gl.gl = 0.334E-01
g(Force) = 0.560E-01 g(Stress)= 0.000E+00 ortho = 0.174E-02
gamma = 1.55355
trial = 0.25941
opt step = 0.74420 (harmonic = 0.74420) maximal distance =0.03025797
next E = -39.112505 (d E = -0.02184)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1043968E-01 (-0.1043391E+00)
number of electron 14.0000023 magnetization
augmentation part 0.1285873 magnetization
free energy = -0.391136678782E+02 energy without entropy= -0.391264773234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.4288356E-03 (-0.2238749E-02)
number of electron 14.0000023 magnetization
augmentation part 0.1286187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8585
1.8585
free energy = -0.391132390426E+02 energy without entropy= -0.391261003821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.8041119E-03 (-0.3566765E-03)
number of electron 14.0000023 magnetization
augmentation part 0.1287691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
1.0935 1.8864
free energy = -0.391124349307E+02 energy without entropy= -0.391254098824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2042988E-04 (-0.6463890E-04)
number of electron 14.0000023 magnetization
augmentation part 0.1286859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
2.0065 1.2629 1.2629
free energy = -0.391124553606E+02 energy without entropy= -0.391254244840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2241950E-05 (-0.3409392E-05)
number of electron 14.0000023 magnetization
augmentation part 0.1286859 magnetization
free energy = -0.391124576026E+02 energy without entropy= -0.391254275339E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.8967 2 -33.8949 3 -42.1182 4 -39.1007 5 -38.1789
6 -41.6835 7 -38.1753 8 -39.1126 9 -42.1191 10 -41.6921
E-fermi : -4.8990 XC(G=0): -4.6550 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2680 2.00000
2 -13.3352 2.00000
3 -8.3840 2.00000
4 -6.8265 2.00000
5 -6.3807 2.00000
6 -6.0742 2.00000
7 -5.0961 2.04718
8 -0.0438 -0.00000
9 1.1645 0.00000
10 2.0789 0.00000
11 2.8741 0.00000
12 2.9604 0.00000
13 3.3389 0.00000
14 3.8240 0.00000
15 5.3721 0.00000
16 5.8552 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.2176 2.00000
2 -13.4131 2.00000
3 -8.3474 2.00000
4 -6.8571 2.00000
5 -6.3001 2.00000
6 -6.1030 2.00000
7 -5.0013 1.75279
8 0.1459 -0.00000
9 0.4939 0.00000
10 1.3999 0.00000
11 2.2767 0.00000
12 3.2654 0.00000
13 3.9805 0.00000
14 4.3845 0.00000
15 5.8736 0.00000
16 6.0781 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2617 2.00000
2 -13.3299 2.00000
3 -8.4279 2.00000
4 -6.8499 2.00000
5 -6.4053 2.00000
6 -6.1025 2.00000
7 -5.0913 2.04140
8 0.5980 0.00000
9 1.3532 0.00000
10 2.4079 0.00000
11 2.5039 0.00000
12 3.2795 0.00000
13 3.5063 0.00000
14 3.8600 0.00000
15 3.8892 0.00000
16 5.3919 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.2102 2.00000
2 -13.4064 2.00000
3 -8.3877 2.00000
4 -6.8859 2.00000
5 -6.3233 2.00000
6 -6.1334 2.00000
7 -4.9988 1.73917
8 0.4281 0.00000
9 1.3576 0.00000
10 1.6477 0.00000
11 2.3014 0.00000
12 3.3042 0.00000
13 3.6181 0.00000
14 3.7596 0.00000
15 4.0089 0.00000
16 5.4720 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.1361 2.00000
2 -13.2461 2.00000
3 -8.2662 2.00000
4 -7.5711 2.00000
5 -6.4112 2.00000
6 -6.2193 2.00000
7 -5.2322 2.04012
8 0.6424 0.00000
9 1.5728 0.00000
10 2.3048 0.00000
11 2.7574 0.00000
12 3.2267 0.00000
13 3.8057 0.00000
14 3.9686 0.00000
15 4.4901 0.00000
16 5.0773 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0895 2.00000
2 -13.3200 2.00000
3 -8.2365 2.00000
4 -7.5510 2.00000
5 -6.4289 2.00000
6 -6.2176 2.00000
7 -5.1733 2.06551
8 0.8458 0.00000
9 1.0902 0.00000
10 1.7990 0.00000
11 2.6467 0.00000
12 3.4332 0.00000
13 3.7343 0.00000
14 4.1594 0.00000
15 5.1301 0.00000
16 5.3058 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.1309 2.00000
2 -13.2418 2.00000
3 -8.3035 2.00000
4 -7.5718 2.00000
5 -6.4397 2.00000
6 -6.2535 2.00000
7 -5.2305 2.04088
8 1.1218 0.00000
9 1.8447 0.00000
10 2.1996 0.00000
11 2.7281 0.00000
12 3.1043 0.00000
13 3.8197 0.00000
14 4.2846 0.00000
15 4.8842 0.00000
16 5.2375 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.1311 2.00000
2 -13.2415 2.00000
3 -8.3035 2.00000
4 -7.5717 2.00000
5 -6.4412 2.00000
6 -6.2521 2.00000
7 -5.2304 2.04089
8 1.1150 0.00000
9 1.8423 0.00000
10 2.2123 0.00000
11 2.7466 0.00000
12 3.0909 0.00000
13 3.8395 0.00000
14 4.2814 0.00000
15 4.8573 0.00000
16 5.2329 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0827 2.00000
2 -13.3137 2.00000
3 -8.2700 2.00000
4 -7.5514 2.00000
5 -6.4670 2.00000
6 -6.2460 2.00000
7 -5.1717 2.06603
8 1.0307 0.00000
9 1.7672 0.00000
10 2.1580 0.00000
11 2.4818 0.00000
12 3.1565 0.00000
13 3.5868 0.00000
14 4.1946 0.00000
15 4.7286 0.00000
16 5.2000 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0826 2.00000
2 -13.3137 2.00000
3 -8.2702 2.00000
4 -7.5512 2.00000
5 -6.4682 2.00000
6 -6.2449 2.00000
7 -5.1717 2.06602
8 1.0302 0.00000
9 1.7575 0.00000
10 2.1528 0.00000
11 2.5138 0.00000
12 3.1511 0.00000
13 3.5963 0.00000
14 4.1655 0.00000
15 4.7358 0.00000
16 5.1622 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.689 10.204 0.008 0.008 -0.013 0.012 0.012 -0.020
10.204 15.560 0.012 0.012 -0.019 0.019 0.019 -0.030
0.008 0.012 -2.297 -0.002 0.003 -3.938 -0.003 0.005
0.008 0.012 -0.002 -2.295 0.003 -0.003 -3.933 0.006
-0.013 -0.019 0.003 0.003 -2.295 0.005 0.006 -3.935
0.012 0.019 -3.938 -0.003 0.005 -6.552 -0.005 0.010
0.012 0.019 -0.003 -3.933 0.006 -0.005 -6.544 0.012
-0.020 -0.030 0.005 0.006 -3.935 0.010 0.012 -6.546
total augmentation occupancy for first ion, spin component: 1
3.642 -0.968 -0.009 0.117 -0.295 -0.027 -0.075 0.152
-0.968 0.271 -0.077 -0.116 0.215 0.032 0.046 -0.078
-0.009 -0.077 3.020 -0.227 0.179 -0.823 0.030 0.005
0.117 -0.116 -0.227 3.507 0.097 0.031 -0.920 0.030
-0.295 0.215 0.179 0.097 3.446 0.003 0.030 -0.931
-0.027 0.032 -0.823 0.031 0.003 0.226 0.001 -0.017
-0.075 0.046 0.030 -0.920 0.030 0.001 0.243 -0.024
0.152 -0.078 0.005 0.030 -0.931 -0.017 -0.024 0.256
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 48.78011 -95.64427 77.32581 1.45298 -0.21983 -14.20498
Hartree 99.51517 -10.63571 143.62656 0.99714 0.01013 0.13140
E(xc) -42.75862 -42.72548 -42.87135 -0.00005 -0.00226 -0.18153
Local -229.89902 30.79411 -303.46811 -2.52570 0.09192 5.84466
n-local -23.68872 -23.84006 -23.79320 -0.00127 -0.00228 -0.15319
augment 1.05081 1.03954 1.03377 -0.00003 0.00017 0.00077
Kinetic 139.60172 134.61451 141.63115 0.05512 0.12209 8.37939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9844903 -0.9833010 -1.1013115 -0.0218047 -0.0000814 -0.1834862
in kB -18.8144291 -9.3224173 -10.4412442 -0.2067247 -0.0007717 -1.7395840
external PRESSURE = -12.8593636 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.154E+02 0.630E+01 0.145E+02 -.105E+02 -.951E+01 -.177E+02 -.471E+01 0.308E+01 0.285E+01 0.408E-02 0.432E-02 0.130E-02
-.155E+02 0.573E+01 -.145E+02 0.107E+02 -.911E+01 0.177E+02 0.462E+01 0.322E+01 -.286E+01 -.416E-02 0.434E-02 -.119E-02
0.340E+02 -.368E+01 -.172E+02 -.368E+02 0.252E+01 0.192E+02 0.297E+01 0.132E+01 -.201E+01 0.143E-02 0.108E-02 -.684E-03
0.192E+02 0.334E+02 -.108E+02 -.207E+02 -.364E+02 0.122E+02 0.138E+01 0.287E+01 -.138E+01 0.189E-02 0.517E-03 -.328E-04
-.132E+02 0.590E+00 -.268E+02 0.140E+02 -.542E+00 0.301E+02 -.725E+00 0.148E-01 -.354E+01 -.146E-02 0.129E-02 -.123E-02
-.969E+01 -.390E+02 0.191E+01 0.905E+01 0.429E+02 -.172E+01 0.653E+00 -.380E+01 -.339E+00 -.171E-02 0.833E-03 0.696E-03
0.132E+02 0.762E+00 0.268E+02 -.140E+02 -.717E+00 -.301E+02 0.720E+00 0.121E-01 0.354E+01 0.143E-02 0.127E-02 0.118E-02
-.202E+02 0.328E+02 0.110E+02 0.217E+02 -.357E+02 -.124E+02 -.147E+01 0.281E+01 0.140E+01 -.196E-02 0.602E-03 0.949E-04
-.340E+02 -.506E+01 0.173E+02 0.368E+02 0.402E+01 -.192E+02 -.300E+01 0.120E+01 0.202E+01 -.142E-02 0.108E-02 0.731E-03
0.108E+02 -.387E+02 -.207E+01 -.103E+02 0.425E+02 0.190E+01 -.545E+00 -.382E+01 0.323E+00 0.170E-02 0.925E-03 -.657E-03
-----------------------------------------------------------------------------------------------
0.110E+00 -.693E+01 -.152E-01 0.888E-14 0.711E-14 0.688E-14 -.105E+00 0.690E+01 0.616E-02 -.176E-03 0.163E-01 0.213E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.51812 2.98981 1.78426 0.204908 -0.133711 -0.362747
4.13500 3.01614 2.38474 -0.203553 -0.149077 0.353714
1.48910 3.42014 2.49246 0.206350 0.159723 -0.057472
1.95128 2.04728 2.32138 -0.061995 -0.097222 0.037032
4.41686 3.04621 3.56541 0.077202 0.065567 -0.210379
4.64964 4.17817 1.99529 0.014265 0.021465 -0.151877
2.23671 3.01965 0.60310 -0.078581 0.059943 0.218223
4.73203 2.09639 1.84086 0.067435 -0.101567 -0.037381
5.14805 3.48090 1.67808 -0.207615 0.156832 0.055645
1.96583 4.13303 2.17996 -0.018417 0.018046 0.155243
-----------------------------------------------------------------------------------
total drift: 0.004722 -0.011670 -0.008869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1124576026 eV
energy without entropy= -39.1254275339 energy(sigma->0) = -39.11678091
d Force = 0.9292116E-02[ 0.479E-04, 0.185E-01] d Energy = 0.9228772E-02 0.633E-04
d Force = 0.1889428E+01[ 0.191E+01, 0.187E+01] d Ewald = 0.1889611E+01-0.183E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1139927E-01 (-0.3079589E-01)
number of electron 14.0000023 magnetization
augmentation part 0.1280281 magnetization
free energy = -0.391238546321E+02 energy without entropy= -0.391370783641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.2371869E-03 (-0.6550067E-03)
number of electron 14.0000023 magnetization
augmentation part 0.1279028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1247
2.1247
free energy = -0.391236174452E+02 energy without entropy= -0.391368290974E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.2501687E-03 (-0.1228810E-03)
number of electron 14.0000023 magnetization
augmentation part 0.1279543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
1.0516 1.9785
free energy = -0.391233672766E+02 energy without entropy= -0.391365801979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.7829315E-05 (-0.1556798E-04)
number of electron 14.0000023 magnetization
augmentation part 0.1279350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
1.0732 2.1241 1.5976
free energy = -0.391233594473E+02 energy without entropy= -0.391365743703E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3051211E-06 (-0.1773048E-05)
number of electron 14.0000023 magnetization
augmentation part 0.1279350 magnetization
free energy = -0.391233597524E+02 energy without entropy= -0.391365755561E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.9080 2 -33.9069 3 -42.1285 4 -39.0490 5 -38.1867
6 -41.7273 7 -38.1834 8 -39.0579 9 -42.1282 10 -41.7353
E-fermi : -4.9078 XC(G=0): -4.6581 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2538 2.00000
2 -13.3168 2.00000
3 -8.4040 2.00000
4 -6.8477 2.00000
5 -6.3444 2.00000
6 -6.0569 2.00000
7 -5.1038 2.04576
8 -0.0450 -0.00000
9 1.1631 0.00000
10 2.1152 0.00000
11 2.8597 0.00000
12 2.9201 0.00000
13 3.3451 0.00000
14 3.8050 0.00000
15 5.3508 0.00000
16 5.8640 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.2037 2.00000
2 -13.3945 2.00000
3 -8.3674 2.00000
4 -6.8784 2.00000
5 -6.2641 2.00000
6 -6.0863 2.00000
7 -5.0088 1.74578
8 0.1530 -0.00000
9 0.4900 0.00000
10 1.4379 0.00000
11 2.2603 0.00000
12 3.2639 0.00000
13 3.9131 0.00000
14 4.3819 0.00000
15 5.8042 0.00000
16 6.0783 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2476 2.00000
2 -13.3115 2.00000
3 -8.4478 2.00000
4 -6.8710 2.00000
5 -6.3695 2.00000
6 -6.0855 2.00000
7 -5.0990 2.03987
8 0.5914 0.00000
9 1.3508 0.00000
10 2.4126 0.00000
11 2.5340 0.00000
12 3.2768 0.00000
13 3.5201 0.00000
14 3.8293 0.00000
15 3.8611 0.00000
16 5.3850 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.1963 2.00000
2 -13.3878 2.00000
3 -8.4075 2.00000
4 -6.9069 2.00000
5 -6.2878 2.00000
6 -6.1173 2.00000
7 -5.0065 1.73289
8 0.4469 0.00000
9 1.3530 0.00000
10 1.6663 0.00000
11 2.2830 0.00000
12 3.2916 0.00000
13 3.6524 0.00000
14 3.7002 0.00000
15 4.0211 0.00000
16 5.4023 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.1213 2.00000
2 -13.2272 2.00000
3 -8.2864 2.00000
4 -7.5813 2.00000
5 -6.3923 2.00000
6 -6.2002 2.00000
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10 2.3466 0.00000
11 2.7174 0.00000
12 3.1892 0.00000
13 3.7933 0.00000
14 3.9697 0.00000
15 4.4768 0.00000
16 5.1089 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0750 2.00000
2 -13.3009 2.00000
3 -8.2566 2.00000
4 -7.5616 2.00000
5 -6.4159 2.00000
6 -6.1949 2.00000
7 -5.1754 2.06755
8 0.8544 0.00000
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12 3.3775 0.00000
13 3.7139 0.00000
14 4.1441 0.00000
15 5.1241 0.00000
16 5.2949 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.1160 2.00000
2 -13.2228 2.00000
3 -8.3236 2.00000
4 -7.5820 2.00000
5 -6.4227 2.00000
6 -6.2330 2.00000
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8 1.1134 0.00000
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11 2.7196 0.00000
12 3.1386 0.00000
13 3.8101 0.00000
14 4.2744 0.00000
15 4.8670 0.00000
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k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.1163 2.00000
2 -13.2225 2.00000
3 -8.3236 2.00000
4 -7.5819 2.00000
5 -6.4243 2.00000
6 -6.2316 2.00000
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12 3.1261 0.00000
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14 4.2708 0.00000
15 4.8402 0.00000
16 5.2352 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0681 2.00000
2 -13.2944 2.00000
3 -8.2901 2.00000
4 -7.5621 2.00000
5 -6.4555 2.00000
6 -6.2222 2.00000
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12 3.1160 0.00000
13 3.5862 0.00000
14 4.1692 0.00000
15 4.7179 0.00000
16 5.2020 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0680 2.00000
2 -13.2945 2.00000
3 -8.2903 2.00000
4 -7.5618 2.00000
5 -6.4568 2.00000
6 -6.2211 2.00000
7 -5.1742 2.06786
8 1.0533 0.00000
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10 2.1592 0.00000
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12 3.1086 0.00000
13 3.5946 0.00000
14 4.1444 0.00000
15 4.7251 0.00000
16 5.1623 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.690 10.204 0.008 0.008 -0.012 0.013 0.012 -0.020
10.204 15.561 0.012 0.012 -0.019 0.019 0.018 -0.029
0.008 0.012 -2.298 -0.002 0.003 -3.939 -0.003 0.006
0.008 0.012 -0.002 -2.295 0.003 -0.003 -3.934 0.006
-0.012 -0.019 0.003 0.003 -2.296 0.006 0.006 -3.935
0.013 0.019 -3.939 -0.003 0.006 -6.554 -0.005 0.010
0.012 0.018 -0.003 -3.934 0.006 -0.005 -6.546 0.012
-0.020 -0.029 0.006 0.006 -3.935 0.010 0.012 -6.548
total augmentation occupancy for first ion, spin component: 1
3.628 -0.960 -0.014 0.107 -0.274 -0.027 -0.071 0.144
-0.960 0.268 -0.077 -0.112 0.207 0.032 0.044 -0.076
-0.014 -0.077 2.979 -0.249 0.200 -0.813 0.035 0.001
0.107 -0.112 -0.249 3.490 0.120 0.036 -0.914 0.023
-0.274 0.207 0.200 0.120 3.433 -0.001 0.022 -0.925
-0.027 0.032 -0.813 0.036 -0.001 0.223 0.000 -0.016
-0.071 0.044 0.035 -0.914 0.022 0.000 0.242 -0.021
0.144 -0.076 0.001 0.023 -0.925 -0.016 -0.021 0.254
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 48.13527 -95.29270 76.77622 1.44766 -0.21696 -13.69385
Hartree 99.05436 -10.37754 143.04354 0.99030 0.01072 0.15910
E(xc) -42.74935 -42.71270 -42.85963 -0.00017 -0.00224 -0.18271
Local -228.87815 30.27809 -302.34537 -2.51427 0.08768 5.39290
n-local -23.66094 -23.75856 -23.73913 -0.00179 -0.00285 -0.14545
augment 1.05899 1.04893 1.04304 0.00000 0.00008 0.00097
Kinetic 139.65242 134.30869 141.55324 0.06188 0.12021 8.33145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9733456 -1.0917276 -1.1140271 -0.0163784 -0.0033574 -0.1375969
in kB -18.7087688 -10.3503815 -10.5617968 -0.1552792 -0.0318309 -1.3045195
external PRESSURE = -13.2069824 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.158E+02 0.663E+01 0.143E+02 -.109E+02 -.990E+01 -.174E+02 -.473E+01 0.317E+01 0.283E+01 0.441E-02 0.273E-02 0.532E-03
-.159E+02 0.606E+01 -.143E+02 0.111E+02 -.950E+01 0.175E+02 0.465E+01 0.332E+01 -.284E+01 -.442E-02 0.271E-02 -.441E-03
0.338E+02 -.369E+01 -.173E+02 -.366E+02 0.240E+01 0.192E+02 0.298E+01 0.141E+01 -.203E+01 0.168E-02 0.709E-03 -.456E-03
0.194E+02 0.332E+02 -.107E+02 -.209E+02 -.361E+02 0.122E+02 0.141E+01 0.285E+01 -.138E+01 0.194E-02 0.801E-03 -.306E-03
-.133E+02 0.278E+00 -.268E+02 0.141E+02 -.200E+00 0.301E+02 -.742E+00 -.212E-01 -.354E+01 -.150E-02 0.731E-03 -.906E-03
-.934E+01 -.389E+02 0.169E+01 0.858E+01 0.428E+02 -.141E+01 0.746E+00 -.382E+01 -.410E+00 -.173E-02 -.801E-04 0.557E-03
0.133E+02 0.453E+00 0.268E+02 -.141E+02 -.378E+00 -.301E+02 0.737E+00 -.237E-01 0.354E+01 0.146E-02 0.737E-03 0.814E-03
-.204E+02 0.325E+02 0.109E+02 0.219E+02 -.354E+02 -.123E+02 -.150E+01 0.279E+01 0.140E+01 -.201E-02 0.852E-03 0.365E-03
-.337E+02 -.506E+01 0.173E+02 0.365E+02 0.389E+01 -.193E+02 -.301E+01 0.129E+01 0.204E+01 -.172E-02 0.659E-03 0.518E-03
0.105E+02 -.386E+02 -.186E+01 -.981E+01 0.425E+02 0.159E+01 -.637E+00 -.385E+01 0.393E+00 0.172E-02 0.301E-04 -.513E-03
-----------------------------------------------------------------------------------------------
0.108E+00 -.713E+01 -.127E-01 0.888E-14 0.000E+00 -.866E-14 -.102E+00 0.711E+01 0.407E-02 -.162E-03 0.988E-02 0.166E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52002 2.98084 1.78424 0.112140 -0.096126 -0.304417
4.13319 3.00711 2.38472 -0.102893 -0.115283 0.292660
1.49157 3.43188 2.49649 0.194299 0.124105 -0.056895
1.94605 2.04068 2.31947 -0.045487 -0.080689 0.020277
4.41913 3.05001 3.56379 0.066126 0.059071 -0.199958
4.65109 4.17827 1.99165 -0.025250 0.007829 -0.128402
2.23437 3.02336 0.60480 -0.068466 0.053354 0.206136
4.73770 2.08967 1.84269 0.045735 -0.079105 -0.017230
5.14523 3.49280 1.67401 -0.198551 0.121515 0.056862
1.96428 4.13311 2.18368 0.022346 0.005329 0.130965
-----------------------------------------------------------------------------------
total drift: 0.005593 -0.010820 -0.008445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1233597524 eV
energy without entropy= -39.1365755561 energy(sigma->0) = -39.12776502
d Force = 0.1092829E-01[ 0.956E-02, 0.123E-01] d Energy = 0.1090215E-01 0.261E-04
d Force = 0.8427797E+00[ 0.844E+00, 0.842E+00] d Ewald = 0.8428476E+00-0.679E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010902 1 .order -0.010928 -0.012293 -0.009563
(g-gl).g = 0.355E-01 g.g = 0.344E-01 gl.gl = 0.560E-01
g(Force) = 0.344E-01 g(Stress)= 0.000E+00 ortho = 0.989E-04
gamma = 0.63468
trial = 0.35637
opt step = 1.42547 (harmonic = 1.60488) maximal distance =0.04756945
next E = -39.140138 (d E = -0.02768)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1934911E-01 (-0.2791065E+00)
number of electron 14.0000022 magnetization
augmentation part 0.1259994 magnetization
free energy = -0.391427085607E+02 energy without entropy= -0.391564774055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1601978E-02 (-0.6108713E-02)
number of electron 14.0000022 magnetization
augmentation part 0.1258158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1378
2.1378
free energy = -0.391411065825E+02 energy without entropy= -0.391548653501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.2261528E-02 (-0.1061147E-02)
number of electron 14.0000022 magnetization
augmentation part 0.1259399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
1.0599 1.9952
free energy = -0.391388450541E+02 energy without entropy= -0.391526261603E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.7791995E-04 (-0.1305663E-03)
number of electron 14.0000022 magnetization
augmentation part 0.1258822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
1.0860 2.1969 1.5733
free energy = -0.391387671342E+02 energy without entropy= -0.391525507809E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4553164E-06 (-0.1429567E-04)
number of electron 14.0000022 magnetization
augmentation part 0.1258489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.3891 1.3123 1.3123 1.0634
free energy = -0.391387675895E+02 energy without entropy= -0.391525526826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.2211751E-05 (-0.1227649E-05)
number of electron 14.0000022 magnetization
augmentation part 0.1258489 magnetization
free energy = -0.391387653777E+02 energy without entropy= -0.391525513676E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.9508 2 -33.9521 3 -42.1697 4 -38.9082 5 -38.2104
6 -41.8622 7 -38.2081 8 -38.9082 9 -42.1682 10 -41.8691
E-fermi : -4.9380 XC(G=0): -4.6673 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2112 2.00000
2 -13.2611 2.00000
3 -8.4723 2.00000
4 -6.9162 2.00000
5 -6.2453 2.00000
6 -6.0124 2.00000
7 -5.1310 2.04224
8 -0.0448 -0.00000
9 1.1602 0.00000
10 2.2078 0.00000
11 2.7348 0.00000
12 2.8769 0.00000
13 3.3641 0.00000
14 3.7409 0.00000
15 5.2890 0.00000
16 5.8920 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.1617 2.00000
2 -13.3380 2.00000
3 -8.4357 2.00000
4 -6.9475 2.00000
5 -6.1658 2.00000
6 -6.0435 2.00000
7 -5.0360 1.72909
8 0.1708 -0.00000
9 0.4828 0.00000
10 1.5564 0.00000
11 2.1978 0.00000
12 3.2505 0.00000
13 3.7259 0.00000
14 4.3670 0.00000
15 5.6036 0.00000
16 6.0774 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2048 2.00000
2 -13.2556 2.00000
3 -8.5158 2.00000
4 -6.9396 2.00000
5 -6.2710 2.00000
6 -6.0414 2.00000
7 -5.1265 2.03622
8 0.5710 0.00000
9 1.3445 0.00000
10 2.3803 0.00000
11 2.6595 0.00000
12 3.2461 0.00000
13 3.5630 0.00000
14 3.7376 0.00000
15 3.7726 0.00000
16 5.3865 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.1542 2.00000
2 -13.3312 2.00000
3 -8.4754 2.00000
4 -6.9760 2.00000
5 -6.1906 2.00000
6 -6.0753 2.00000
7 -5.0342 1.71876
8 0.4987 0.00000
9 1.3427 0.00000
10 1.7266 0.00000
11 2.2090 0.00000
12 3.2343 0.00000
13 3.5285 0.00000
14 3.7797 0.00000
15 4.0591 0.00000
16 5.1993 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.0766 2.00000
2 -13.1695 2.00000
3 -8.3556 2.00000
4 -7.6169 2.00000
5 -6.3517 2.00000
6 -6.1443 2.00000
7 -5.2525 2.04867
8 0.6451 0.00000
9 1.5694 0.00000
10 2.4059 0.00000
11 2.6467 0.00000
12 3.0659 0.00000
13 3.7619 0.00000
14 3.9790 0.00000
15 4.4410 0.00000
16 5.2084 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0311 2.00000
2 -13.2427 2.00000
3 -8.3259 2.00000
4 -7.5986 2.00000
5 -6.3895 2.00000
6 -6.1319 2.00000
7 -5.1857 2.07086
8 0.8717 0.00000
9 1.0975 0.00000
10 1.9898 0.00000
11 2.5366 0.00000
12 3.1855 0.00000
13 3.6669 0.00000
14 4.1039 0.00000
15 5.1098 0.00000
16 5.2668 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.0712 2.00000
2 -13.1651 2.00000
3 -8.3928 2.00000
4 -7.6176 2.00000
5 -6.3869 2.00000
6 -6.1730 2.00000
7 -5.2517 2.04906
8 1.0862 0.00000
9 1.8499 0.00000
10 2.1263 0.00000
11 2.7100 0.00000
12 3.2527 0.00000
13 3.7715 0.00000
14 4.2415 0.00000
15 4.8213 0.00000
16 5.2431 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.0714 2.00000
2 -13.1648 2.00000
3 -8.3928 2.00000
4 -7.6175 2.00000
5 -6.3885 2.00000
6 -6.1715 2.00000
7 -5.2517 2.04906
8 1.0799 0.00000
9 1.8484 0.00000
10 2.1323 0.00000
11 2.7312 0.00000
12 3.2446 0.00000
13 3.7898 0.00000
14 4.2357 0.00000
15 4.7950 0.00000
16 5.2387 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0239 2.00000
2 -13.2359 2.00000
3 -8.3593 2.00000
4 -7.5993 2.00000
5 -6.4323 2.00000
6 -6.1561 2.00000
7 -5.1859 2.07085
8 1.1115 0.00000
9 1.7786 0.00000
10 2.1843 0.00000
11 2.4491 0.00000
12 2.9834 0.00000
13 3.5846 0.00000
14 4.1075 0.00000
15 4.6851 0.00000
16 5.2175 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0239 2.00000
2 -13.2360 2.00000
3 -8.3595 2.00000
4 -7.5990 2.00000
5 -6.4334 2.00000
6 -6.1551 2.00000
7 -5.1859 2.07085
8 1.1088 0.00000
9 1.7766 0.00000
10 2.1775 0.00000
11 2.4815 0.00000
12 2.9667 0.00000
13 3.5886 0.00000
14 4.0975 0.00000
15 4.6933 0.00000
16 5.1709 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.691 10.206 0.008 0.007 -0.012 0.013 0.011 -0.019
10.206 15.564 0.012 0.011 -0.018 0.020 0.017 -0.028
0.008 0.012 -2.300 -0.002 0.003 -3.942 -0.003 0.006
0.007 0.011 -0.002 -2.297 0.003 -0.003 -3.938 0.006
-0.012 -0.018 0.003 0.003 -2.297 0.006 0.006 -3.938
0.013 0.020 -3.942 -0.003 0.006 -6.560 -0.006 0.010
0.011 0.017 -0.003 -3.938 0.006 -0.006 -6.552 0.011
-0.019 -0.028 0.006 0.006 -3.938 0.010 0.011 -6.553
total augmentation occupancy for first ion, spin component: 1
3.589 -0.938 -0.029 0.081 -0.213 -0.023 -0.060 0.122
-0.938 0.260 -0.078 -0.101 0.186 0.033 0.040 -0.068
-0.029 -0.078 2.858 -0.317 0.260 -0.782 0.050 -0.012
0.081 -0.101 -0.317 3.431 0.189 0.051 -0.896 0.001
-0.213 0.186 0.260 0.189 3.397 -0.014 0.001 -0.908
-0.023 0.033 -0.782 0.051 -0.014 0.216 -0.003 -0.013
-0.060 0.040 0.050 -0.896 0.001 -0.003 0.236 -0.015
0.122 -0.068 -0.012 0.001 -0.908 -0.013 -0.015 0.247
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 46.24189 -94.08994 74.93131 1.43248 -0.20649 -12.17886
Hartree 97.63162 -9.52032 141.22179 0.96905 0.01282 0.25308
E(xc) -42.72908 -42.68337 -42.83232 -0.00049 -0.00217 -0.18586
Local -225.77063 28.53887 -298.73267 -2.47948 0.07293 4.00009
n-local -23.60553 -23.53974 -23.60127 -0.00272 -0.00266 -0.12037
augment 1.08533 1.07839 1.07289 -0.00004 0.00018 0.00225
Kinetic 139.84371 133.50054 141.37260 0.08147 0.11414 8.17302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8886209 -1.3015128 -1.1536065 0.0002881 -0.0112609 -0.0566502
in kB -17.9055170 -12.3392998 -10.9370393 0.0027313 -0.1067619 -0.5370856
external PRESSURE = -13.7272853 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.168E+02 0.762E+01 0.138E+02 -.122E+02 -.110E+02 -.167E+02 -.478E+01 0.340E+01 0.274E+01 0.336E-02 -.404E-03 0.277E-03
-.170E+02 0.705E+01 -.138E+02 0.125E+02 -.106E+02 0.167E+02 0.470E+01 0.354E+01 -.275E+01 -.340E-02 -.383E-03 -.246E-03
0.331E+02 -.365E+01 -.173E+02 -.360E+02 0.192E+01 0.194E+02 0.303E+01 0.169E+01 -.212E+01 0.651E-03 0.137E-02 0.435E-03
0.199E+02 0.326E+02 -.106E+02 -.214E+02 -.354E+02 0.119E+02 0.150E+01 0.280E+01 -.138E+01 0.202E-02 -.665E-03 -.390E-04
-.135E+02 -.655E+00 -.266E+02 0.144E+02 0.822E+00 0.300E+02 -.791E+00 -.131E+00 -.354E+01 -.133E-02 0.326E-03 0.373E-03
-.831E+01 -.386E+02 0.100E+01 0.712E+01 0.425E+02 -.405E+00 0.104E+01 -.390E+01 -.639E+00 -.485E-03 0.133E-02 -.310E-03
0.135E+02 -.472E+00 0.266E+02 -.143E+02 0.635E+00 -.300E+02 0.788E+00 -.132E+00 0.353E+01 0.131E-02 0.325E-03 -.391E-03
-.208E+02 0.318E+02 0.107E+02 0.224E+02 -.345E+02 -.121E+02 -.159E+01 0.273E+01 0.139E+01 -.202E-02 -.645E-03 0.412E-04
-.330E+02 -.499E+01 0.173E+02 0.359E+02 0.338E+01 -.194E+02 -.308E+01 0.157E+01 0.213E+01 -.649E-03 0.139E-02 -.418E-03
0.943E+01 -.383E+02 -.119E+01 -.835E+01 0.423E+02 0.609E+00 -.922E+00 -.394E+01 0.618E+00 0.457E-03 0.133E-02 0.327E-03
-----------------------------------------------------------------------------------------------
0.982E-01 -.762E+01 -.547E-02 0.533E-14 0.000E+00 0.400E-14 -.914E-01 0.762E+01 -.315E-02 -.848E-04 0.396E-02 0.484E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52569 2.95395 1.78420 -0.149522 -0.007861 -0.176063
4.12776 2.98002 2.38463 0.180924 -0.036068 0.155870
1.49899 3.46708 2.50859 0.120928 -0.032821 -0.020870
1.93035 2.02087 2.31376 0.005248 -0.026141 -0.029381
4.42593 3.06141 3.55891 0.026757 0.036446 -0.187176
4.65542 4.17859 1.98074 -0.160850 0.037445 -0.042258
2.22735 3.03449 0.60991 -0.031842 0.031290 0.188402
4.75473 2.06950 1.84817 -0.021328 -0.006924 0.042808
5.13676 3.52847 1.66179 -0.130184 -0.033803 0.025656
1.95964 4.13335 2.19484 0.159870 0.038437 0.043012
-----------------------------------------------------------------------------------
total drift: 0.006650 0.000348 -0.008570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1387653777 eV
energy without entropy= -39.1525513676 energy(sigma->0) = -39.14336071
d Force = 0.1514702E-01[ 0.160E-02, 0.287E-01] d Energy = 0.1540563E-01-0.259E-03
d Force = 0.2533710E+01[ 0.254E+01, 0.253E+01] d Ewald = 0.2535541E+01-0.183E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4474947E-02 (-0.1449928E-01)
number of electron 14.0000021 magnetization
augmentation part 0.1264396 magnetization
free energy = -0.391432425364E+02 energy without entropy= -0.391572839503E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2589279E-04 (-0.2458935E-03)
number of electron 14.0000021 magnetization
augmentation part 0.1263863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
1.8880
free energy = -0.391432684292E+02 energy without entropy= -0.391573081021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9148382E-04 (-0.3077814E-04)
number of electron 14.0000021 magnetization
augmentation part 0.1263196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6094
1.0202 2.1986
free energy = -0.391431769454E+02 energy without entropy= -0.391572093547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3327750E-05 (-0.4247801E-05)
number of electron 14.0000021 magnetization
augmentation part 0.1263196 magnetization
free energy = -0.391431802731E+02 energy without entropy= -0.391572127985E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.9448 2 -33.9436 3 -42.1669 4 -38.9009 5 -38.2621
6 -41.8661 7 -38.2614 8 -38.9093 9 -42.1680 10 -41.8700
E-fermi : -4.9357 XC(G=0): -4.6653 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2109 2.00000
2 -13.2615 2.00000
3 -8.4622 2.00000
4 -6.9541 2.00000
5 -6.2459 2.00000
6 -6.0314 2.00000
7 -5.1355 2.05005
8 -0.0529 -0.00000
9 1.1848 0.00000
10 2.2003 0.00000
11 2.7528 0.00000
12 2.8990 0.00000
13 3.3877 0.00000
14 3.8003 0.00000
15 5.2880 0.00000
16 5.9033 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.1618 2.00000
2 -13.3375 2.00000
3 -8.4265 2.00000
4 -6.9837 2.00000
5 -6.1723 2.00000
6 -6.0644 2.00000
7 -5.0317 1.71762
8 0.1824 -0.00000
9 0.4704 0.00000
10 1.5581 0.00000
11 2.2198 0.00000
12 3.3079 0.00000
13 3.7587 0.00000
14 4.3624 0.00000
15 5.5857 0.00000
16 6.0814 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2045 2.00000
2 -13.2558 2.00000
3 -8.5064 2.00000
4 -6.9764 2.00000
5 -6.2711 2.00000
6 -6.0617 2.00000
7 -5.1311 2.04509
8 0.5740 0.00000
9 1.3631 0.00000
10 2.3908 0.00000
11 2.6746 0.00000
12 3.2434 0.00000
13 3.5723 0.00000
14 3.7778 0.00000
15 3.7953 0.00000
16 5.3670 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.1543 2.00000
2 -13.3307 2.00000
3 -8.4666 2.00000
4 -7.0107 2.00000
5 -6.1966 2.00000
6 -6.0976 2.00000
7 -5.0301 1.70863
8 0.5143 0.00000
9 1.3319 0.00000
10 1.7286 0.00000
11 2.2311 0.00000
12 3.2842 0.00000
13 3.5527 0.00000
14 3.7818 0.00000
15 4.0578 0.00000
16 5.1718 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.0763 2.00000
2 -13.1695 2.00000
3 -8.3480 2.00000
4 -7.6514 2.00000
5 -6.3626 2.00000
6 -6.1507 2.00000
7 -5.2449 2.05113
8 0.6365 0.00000
9 1.5891 0.00000
10 2.4278 0.00000
11 2.6360 0.00000
12 3.0665 0.00000
13 3.7629 0.00000
14 3.9851 0.00000
15 4.4509 0.00000
16 5.2091 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0312 2.00000
2 -13.2419 2.00000
3 -8.3190 2.00000
4 -7.6333 2.00000
5 -6.4000 2.00000
6 -6.1459 2.00000
7 -5.1672 2.06938
8 0.8814 0.00000
9 1.0889 0.00000
10 1.9934 0.00000
11 2.5457 0.00000
12 3.1857 0.00000
13 3.6701 0.00000
14 4.0925 0.00000
15 5.1056 0.00000
16 5.2773 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.0709 2.00000
2 -13.1651 2.00000
3 -8.3853 2.00000
4 -7.6525 2.00000
5 -6.3971 2.00000
6 -6.1796 2.00000
7 -5.2443 2.05143
8 1.0877 0.00000
9 1.8651 0.00000
10 2.1374 0.00000
11 2.7124 0.00000
12 3.2424 0.00000
13 3.7834 0.00000
14 4.2471 0.00000
15 4.8263 0.00000
16 5.2509 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.0711 2.00000
2 -13.1648 2.00000
3 -8.3853 2.00000
4 -7.6524 2.00000
5 -6.3986 2.00000
6 -6.1782 2.00000
7 -5.2443 2.05142
8 1.0821 0.00000
9 1.8637 0.00000
10 2.1433 0.00000
11 2.7326 0.00000
12 3.2350 0.00000
13 3.7998 0.00000
14 4.2403 0.00000
15 4.8007 0.00000
16 5.2461 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0240 2.00000
2 -13.2352 2.00000
3 -8.3525 2.00000
4 -7.6344 2.00000
5 -6.4418 2.00000
6 -6.1704 2.00000
7 -5.1679 2.06954
8 1.1277 0.00000
9 1.7722 0.00000
10 2.1851 0.00000
11 2.4492 0.00000
12 2.9814 0.00000
13 3.5998 0.00000
14 4.1104 0.00000
15 4.6834 0.00000
16 5.2204 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0240 2.00000
2 -13.2353 2.00000
3 -8.3527 2.00000
4 -7.6342 2.00000
5 -6.4429 2.00000
6 -6.1694 2.00000
7 -5.1679 2.06955
8 1.1249 0.00000
9 1.7715 0.00000
10 2.1814 0.00000
11 2.4785 0.00000
12 2.9617 0.00000
13 3.6025 0.00000
14 4.1016 0.00000
15 4.6934 0.00000
16 5.1729 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.691 10.206 0.008 0.007 -0.012 0.013 0.011 -0.019
10.206 15.564 0.012 0.010 -0.018 0.020 0.017 -0.028
0.008 0.012 -2.300 -0.002 0.003 -3.942 -0.003 0.006
0.007 0.010 -0.002 -2.297 0.003 -0.003 -3.938 0.006
-0.012 -0.018 0.003 0.003 -2.297 0.006 0.006 -3.937
0.013 0.020 -3.942 -0.003 0.006 -6.559 -0.006 0.010
0.011 0.017 -0.003 -3.938 0.006 -0.006 -6.552 0.011
-0.019 -0.028 0.006 0.006 -3.937 0.010 0.011 -6.552
total augmentation occupancy for first ion, spin component: 1
3.591 -0.939 -0.025 0.059 -0.233 -0.025 -0.053 0.127
-0.939 0.260 -0.080 -0.098 0.190 0.033 0.039 -0.069
-0.025 -0.080 2.856 -0.323 0.257 -0.782 0.051 -0.012
0.059 -0.098 -0.323 3.473 0.189 0.052 -0.908 0.001
-0.233 0.190 0.257 0.189 3.369 -0.014 0.001 -0.899
-0.025 0.033 -0.782 0.052 -0.014 0.216 -0.003 -0.013
-0.053 0.039 0.051 -0.908 0.001 -0.003 0.240 -0.015
0.127 -0.069 -0.012 0.001 -0.899 -0.013 -0.015 0.244
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 44.71197 -93.52414 76.01417 1.35365 -0.17993 -12.13168
Hartree 97.47592 -9.26087 141.18221 0.95353 0.01209 0.30413
E(xc) -42.76049 -42.70789 -42.86531 -0.00041 -0.00225 -0.18508
Local -224.42254 27.74319 -299.36845 -2.40183 0.05800 3.89485
n-local -23.69243 -23.60354 -23.66598 -0.00319 -0.00165 -0.11375
augment 1.08771 1.08074 1.07364 -0.00001 0.00011 0.00170
Kinetic 140.20581 133.49716 141.49653 0.08529 0.11363 8.14167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9799804 -1.3612923 -0.7191215 -0.0129632 0.0000115 -0.0881507
in kB -18.7716722 -12.9060536 -6.8178010 -0.1229011 0.0001089 -0.8357337
external PRESSURE = -12.8318423 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.164E+02 0.783E+01 0.135E+02 -.117E+02 -.113E+02 -.163E+02 -.461E+01 0.341E+01 0.295E+01 -.710E-03 -.919E-03 -.398E-02
-.165E+02 0.731E+01 -.136E+02 0.120E+02 -.109E+02 0.164E+02 0.451E+01 0.357E+01 -.294E+01 0.253E-02 -.180E-02 0.302E-02
0.330E+02 -.371E+01 -.174E+02 -.360E+02 0.199E+01 0.195E+02 0.303E+01 0.169E+01 -.213E+01 -.189E-03 -.155E-03 -.560E-03
0.198E+02 0.325E+02 -.106E+02 -.213E+02 -.353E+02 0.120E+02 0.150E+01 0.279E+01 -.139E+01 0.461E-03 -.415E-03 -.609E-03
-.136E+02 -.787E+00 -.269E+02 0.144E+02 0.985E+00 0.305E+02 -.810E+00 -.152E+00 -.361E+01 -.233E-03 -.476E-03 -.229E-03
-.815E+01 -.386E+02 0.109E+01 0.692E+01 0.425E+02 -.502E+00 0.106E+01 -.391E+01 -.631E+00 -.722E-04 0.121E-04 0.985E-03
0.136E+02 -.584E+00 0.269E+02 -.144E+02 0.777E+00 -.306E+02 0.811E+00 -.150E+00 0.362E+01 0.330E-03 -.246E-03 -.240E-03
-.208E+02 0.318E+02 0.108E+02 0.224E+02 -.346E+02 -.122E+02 -.159E+01 0.273E+01 0.141E+01 -.688E-03 0.121E-03 0.784E-03
-.329E+02 -.507E+01 0.174E+02 0.359E+02 0.347E+01 -.196E+02 -.308E+01 0.157E+01 0.214E+01 -.164E-03 -.845E-03 0.704E-03
0.928E+01 -.384E+02 -.129E+01 -.817E+01 0.423E+02 0.725E+00 -.942E+00 -.394E+01 0.607E+00 0.635E-04 0.668E-03 -.106E-02
-----------------------------------------------------------------------------------------------
0.120E+00 -.761E+01 -.347E-01 0.160E-13 -.142E-13 -.211E-14 -.116E+00 0.762E+01 0.272E-01 0.133E-02 -.405E-02 -.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52193 2.95206 1.77936 0.056386 -0.011695 0.120460
4.13240 2.97734 2.38891 -0.052313 -0.008851 -0.112378
1.50278 3.46838 2.50877 0.080658 -0.034162 -0.012520
1.92951 2.01891 2.31259 0.001106 -0.012736 -0.034063
4.42709 3.06312 3.55345 0.069980 0.045107 0.016816
4.65127 4.17964 1.97889 -0.171079 0.011185 -0.036522
2.22604 3.03604 0.61541 -0.076207 0.042204 -0.023303
4.75521 2.06805 1.84969 0.001385 -0.021581 0.031125
5.13265 3.52977 1.66174 -0.080363 -0.028263 0.012324
1.96374 4.13442 2.19672 0.170446 0.018792 0.038060
-----------------------------------------------------------------------------------
total drift: 0.006236 0.002100 -0.008692
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1431802731 eV
energy without entropy= -39.1572127985 energy(sigma->0) = -39.14785778
d Force = 0.4396847E-02[ 0.907E-03, 0.789E-02] d Energy = 0.4414895E-02-0.180E-04
d Force =-0.1187544E+00[-0.123E+00,-0.114E+00] d Ewald =-0.1187472E+00-0.724E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004415 1 .order -0.004397 -0.007886 -0.000907
(g-gl).g = 0.403E-02 g.g = 0.137E-01 gl.gl = 0.344E-01
g(Force) = 0.137E-01 g(Stress)= 0.000E+00 ortho = 0.150E-02
gamma = 0.11707
trial = 0.57019
opt step = 0.64433 (harmonic = 0.64433) maximal distance =0.00621673
next E = -39.143221 (d E = -0.00446)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6548119E-04 (-0.2500587E-03)
number of electron 14.0000021 magnetization
augmentation part 0.1264082 magnetization
free energy = -0.391432424266E+02 energy without entropy= -0.391572934645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1087551E-05 (-0.4770874E-05)
number of electron 14.0000021 magnetization
augmentation part 0.1264082 magnetization
free energy = -0.391432435141E+02 energy without entropy= -0.391572944017E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.9443 2 -33.9443 3 -42.1653 4 -38.9002 5 -38.2735
6 -41.8651 7 -38.2734 8 -38.9115 9 -42.1674 10 -41.8690
E-fermi : -4.9353 XC(G=0): -4.6653 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2107 2.00000
2 -13.2615 2.00000
3 -8.4611 2.00000
4 -6.9610 2.00000
5 -6.2470 2.00000
6 -6.0349 2.00000
7 -5.1363 2.05128
8 -0.0541 -0.00000
9 1.1882 0.00000
10 2.1993 0.00000
11 2.7553 0.00000
12 2.9018 0.00000
13 3.3906 0.00000
14 3.8081 0.00000
15 5.2878 0.00000
16 5.9046 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.1617 2.00000
2 -13.3375 2.00000
3 -8.4255 2.00000
4 -6.9902 2.00000
5 -6.1744 2.00000
6 -6.0682 2.00000
7 -5.0311 1.71666
8 0.1841 -0.00000
9 0.4687 0.00000
10 1.5584 0.00000
11 2.2224 0.00000
12 3.3151 0.00000
13 3.7630 0.00000
14 4.3617 0.00000
15 5.5832 0.00000
16 6.0818 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2043 2.00000
2 -13.2559 2.00000
3 -8.5053 2.00000
4 -6.9830 2.00000
5 -6.2722 2.00000
6 -6.0654 2.00000
7 -5.1319 2.04649
8 0.5742 0.00000
9 1.3655 0.00000
10 2.3921 0.00000
11 2.6765 0.00000
12 3.2430 0.00000
13 3.5731 0.00000
14 3.7786 0.00000
15 3.8029 0.00000
16 5.3641 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.1542 2.00000
2 -13.3306 2.00000
3 -8.4657 2.00000
4 -7.0170 2.00000
5 -6.1986 2.00000
6 -6.1017 2.00000
7 -5.0296 1.70791
8 0.5165 0.00000
9 1.3303 0.00000
10 1.7288 0.00000
11 2.2337 0.00000
12 3.2903 0.00000
13 3.5558 0.00000
14 3.7822 0.00000
15 4.0575 0.00000
16 5.1679 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.0760 2.00000
2 -13.1695 2.00000
3 -8.3473 2.00000
4 -7.6580 2.00000
5 -6.3650 2.00000
6 -6.1526 2.00000
7 -5.2438 2.05144
8 0.6353 0.00000
9 1.5919 0.00000
10 2.4308 0.00000
11 2.6346 0.00000
12 3.0664 0.00000
13 3.7627 0.00000
14 3.9857 0.00000
15 4.4517 0.00000
16 5.2092 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0310 2.00000
2 -13.2418 2.00000
3 -8.3185 2.00000
4 -7.6400 2.00000
5 -6.4023 2.00000
6 -6.1490 2.00000
7 -5.1644 2.06877
8 0.8827 0.00000
9 1.0878 0.00000
10 1.9940 0.00000
11 2.5469 0.00000
12 3.1854 0.00000
13 3.6705 0.00000
14 4.0903 0.00000
15 5.1045 0.00000
16 5.2788 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.0706 2.00000
2 -13.1651 2.00000
3 -8.3846 2.00000
4 -7.6591 2.00000
5 -6.3993 2.00000
6 -6.1815 2.00000
7 -5.2432 2.05172
8 1.0877 0.00000
9 1.8673 0.00000
10 2.1388 0.00000
11 2.7127 0.00000
12 3.2410 0.00000
13 3.7848 0.00000
14 4.2476 0.00000
15 4.8268 0.00000
16 5.2517 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.0709 2.00000
2 -13.1647 2.00000
3 -8.3846 2.00000
4 -7.6590 2.00000
5 -6.4009 2.00000
6 -6.1801 2.00000
7 -5.2432 2.05172
8 1.0823 0.00000
9 1.8658 0.00000
10 2.1447 0.00000
11 2.7327 0.00000
12 3.2338 0.00000
13 3.8009 0.00000
14 4.2407 0.00000
15 4.8014 0.00000
16 5.2467 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0238 2.00000
2 -13.2351 2.00000
3 -8.3519 2.00000
4 -7.6411 2.00000
5 -6.4439 2.00000
6 -6.1736 2.00000
7 -5.1652 2.06899
8 1.1299 0.00000
9 1.7712 0.00000
10 2.1852 0.00000
11 2.4490 0.00000
12 2.9812 0.00000
13 3.6017 0.00000
14 4.1109 0.00000
15 4.6828 0.00000
16 5.2205 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0238 2.00000
2 -13.2351 2.00000
3 -8.3521 2.00000
4 -7.6408 2.00000
5 -6.4450 2.00000
6 -6.1726 2.00000
7 -5.1653 2.06899
8 1.1272 0.00000
9 1.7706 0.00000
10 2.1819 0.00000
11 2.4780 0.00000
12 2.9609 0.00000
13 3.6042 0.00000
14 4.1022 0.00000
15 4.6931 0.00000
16 5.1729 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.691 10.206 0.008 0.007 -0.012 0.013 0.011 -0.019
10.206 15.564 0.012 0.010 -0.018 0.020 0.016 -0.028
0.008 0.012 -2.300 -0.002 0.003 -3.942 -0.003 0.006
0.007 0.010 -0.002 -2.297 0.003 -0.003 -3.938 0.006
-0.012 -0.018 0.003 0.003 -2.297 0.006 0.006 -3.937
0.013 0.020 -3.942 -0.003 0.006 -6.559 -0.006 0.010
0.011 0.016 -0.003 -3.938 0.006 -0.006 -6.552 0.011
-0.019 -0.028 0.006 0.006 -3.937 0.010 0.011 -6.551
total augmentation occupancy for first ion, spin component: 1
3.591 -0.939 -0.024 0.053 -0.239 -0.025 -0.051 0.129
-0.939 0.260 -0.080 -0.096 0.192 0.033 0.039 -0.070
-0.024 -0.080 2.855 -0.323 0.256 -0.781 0.051 -0.011
0.053 -0.096 -0.323 3.479 0.190 0.052 -0.910 0.001
-0.239 0.192 0.256 0.190 3.364 -0.013 0.000 -0.897
-0.025 0.033 -0.781 0.052 -0.013 0.216 -0.003 -0.013
-0.051 0.039 0.051 -0.910 0.000 -0.003 0.240 -0.014
0.129 -0.070 -0.011 0.001 -0.897 -0.013 -0.014 0.244
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 44.51366 -93.45102 76.15549 1.34348 -0.17637 -12.12497
Hartree 97.45571 -9.22902 141.18267 0.95079 0.01211 0.31159
E(xc) -42.76309 -42.70965 -42.86839 -0.00039 -0.00227 -0.18497
Local -224.24255 27.64204 -299.46178 -2.39050 0.05570 3.87956
n-local -23.70532 -23.61247 -23.67572 -0.00302 -0.00234 -0.11340
augment 1.08806 1.08110 1.07379 -0.00001 0.00010 0.00162
Kinetic 140.26207 133.50253 141.51101 0.08621 0.11320 8.13710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9773839 -1.3624153 -0.6688568 -0.0134359 0.0001377 -0.0934741
in kB -18.7470554 -12.9167003 -6.3412549 -0.1273818 0.0013053 -0.8862031
external PRESSURE = -12.6683369 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.163E+02 0.786E+01 0.135E+02 -.117E+02 -.113E+02 -.163E+02 -.458E+01 0.341E+01 0.298E+01 0.620E-02 0.163E-02 0.501E-02
-.165E+02 0.734E+01 -.135E+02 0.119E+02 -.109E+02 0.163E+02 0.448E+01 0.357E+01 -.296E+01 -.752E-02 0.248E-02 -.403E-02
0.330E+02 -.372E+01 -.174E+02 -.360E+02 0.200E+01 0.195E+02 0.303E+01 0.169E+01 -.213E+01 0.804E-03 0.675E-03 0.741E-03
0.198E+02 0.325E+02 -.107E+02 -.213E+02 -.353E+02 0.120E+02 0.149E+01 0.279E+01 -.139E+01 0.139E-02 0.814E-04 0.118E-02
-.136E+02 -.806E+00 -.270E+02 0.144E+02 0.101E+01 0.306E+02 -.812E+00 -.155E+00 -.362E+01 -.131E-02 0.583E-03 0.248E-02
-.812E+01 -.386E+02 0.111E+01 0.689E+01 0.425E+02 -.515E+00 0.106E+01 -.391E+01 -.629E+00 -.803E-03 0.100E-02 -.443E-03
0.136E+02 -.600E+00 0.270E+02 -.145E+02 0.796E+00 -.306E+02 0.814E+00 -.153E+00 0.363E+01 0.122E-02 0.405E-03 -.218E-02
-.208E+02 0.318E+02 0.108E+02 0.224E+02 -.346E+02 -.122E+02 -.159E+01 0.274E+01 0.141E+01 -.110E-02 -.543E-03 -.147E-02
-.329E+02 -.508E+01 0.174E+02 0.359E+02 0.348E+01 -.196E+02 -.308E+01 0.157E+01 0.215E+01 -.548E-03 0.125E-02 -.919E-03
0.926E+01 -.384E+02 -.131E+01 -.815E+01 0.423E+02 0.740E+00 -.944E+00 -.394E+01 0.605E+00 0.779E-03 0.498E-03 0.522E-03
-----------------------------------------------------------------------------------------------
0.126E+00 -.762E+01 -.414E-01 0.266E-13 -.142E-13 0.155E-14 -.118E+00 0.762E+01 0.315E-01 -.890E-03 0.807E-02 0.897E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52145 2.95181 1.77873 0.079988 -0.012826 0.156468
4.13300 2.97699 2.38947 -0.078404 -0.006411 -0.145334
1.50327 3.46854 2.50880 0.074975 -0.034408 -0.011769
1.92941 2.01865 2.31244 0.000478 -0.010914 -0.035071
4.42724 3.06334 3.55274 0.075755 0.046260 0.041763
4.65073 4.17977 1.97865 -0.172641 0.007916 -0.035434
2.22586 3.03625 0.61612 -0.082196 0.043770 -0.049744
4.75527 2.06786 1.84989 0.003749 -0.022492 0.030698
5.13211 3.52994 1.66173 -0.073680 -0.027783 0.011285
1.96428 4.13456 2.19697 0.171975 0.016887 0.037138
-----------------------------------------------------------------------------------
total drift: 0.006312 0.000211 -0.009081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1432435141 eV
energy without entropy= -39.1572944017 energy(sigma->0) = -39.14792714
d Force = 0.6356127E-04[ 0.913E-05, 0.118E-03] d Energy = 0.6324099E-04 0.320E-06
d Force =-0.1613063E-01[-0.162E-01,-0.161E-01] d Ewald =-0.1613062E-01-0.167E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3993898E-02 (-0.6687501E-02)
number of electron 14.0000020 magnetization
augmentation part 0.1265576 magnetization
free energy = -0.391472363246E+02 energy without entropy= -0.391612430001E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1118598E-03 (-0.1499486E-03)
number of electron 14.0000020 magnetization
augmentation part 0.1266007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
1.7018
free energy = -0.391473481844E+02 energy without entropy= -0.391613559344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1309527E-04 (-0.7880424E-05)
number of electron 14.0000020 magnetization
augmentation part 0.1265753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
0.9755 2.3013
free energy = -0.391473350891E+02 energy without entropy= -0.391613445947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2779444E-07 (-0.8748533E-06)
number of electron 14.0000020 magnetization
augmentation part 0.1265753 magnetization
free energy = -0.391473351169E+02 energy without entropy= -0.391613453453E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.9354 2 -33.9336 3 -42.1613 4 -38.9085 5 -38.2640
6 -41.8659 7 -38.2619 8 -38.9206 9 -42.1662 10 -41.8654
E-fermi : -4.9377 XC(G=0): -4.6639 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2176 2.00000
2 -13.2626 2.00000
3 -8.4549 2.00000
4 -6.9583 2.00000
5 -6.2460 2.00000
6 -6.0371 2.00000
7 -5.1378 2.05031
8 -0.0630 -0.00000
9 1.1910 0.00000
10 2.1859 0.00000
11 2.7675 0.00000
12 2.9125 0.00000
13 3.3969 0.00000
14 3.8251 0.00000
15 5.2921 0.00000
16 5.9050 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.1696 2.00000
2 -13.3373 2.00000
3 -8.4203 2.00000
4 -6.9881 2.00000
5 -6.1724 2.00000
6 -6.0695 2.00000
7 -5.0339 1.71881
8 0.1914 -0.00000
9 0.4524 0.00000
10 1.5540 0.00000
11 2.2344 0.00000
12 3.3206 0.00000
13 3.7849 0.00000
14 4.3681 0.00000
15 5.5905 0.00000
16 6.0758 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2112 2.00000
2 -13.2569 2.00000
3 -8.5000 2.00000
4 -6.9809 2.00000
5 -6.2704 2.00000
6 -6.0670 2.00000
7 -5.1332 2.04523
8 0.5713 0.00000
9 1.3659 0.00000
10 2.3967 0.00000
11 2.6741 0.00000
12 3.2423 0.00000
13 3.5706 0.00000
14 3.7804 0.00000
15 3.8188 0.00000
16 5.3570 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.1620 2.00000
2 -13.3305 2.00000
3 -8.4612 2.00000
4 -7.0154 2.00000
5 -6.1959 2.00000
6 -6.1023 2.00000
7 -5.0321 1.70868
8 0.5258 0.00000
9 1.3135 0.00000
10 1.7277 0.00000
11 2.2460 0.00000
12 3.2924 0.00000
13 3.5723 0.00000
14 3.7745 0.00000
15 4.0472 0.00000
16 5.1790 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.0835 2.00000
2 -13.1705 2.00000
3 -8.3420 2.00000
4 -7.6488 2.00000
5 -6.3680 2.00000
6 -6.1556 2.00000
7 -5.2481 2.05060
8 0.6244 0.00000
9 1.5981 0.00000
10 2.4532 0.00000
11 2.6225 0.00000
12 3.0736 0.00000
13 3.7655 0.00000
14 3.9933 0.00000
15 4.4509 0.00000
16 5.2171 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0393 2.00000
2 -13.2417 2.00000
3 -8.3140 2.00000
4 -7.6309 2.00000
5 -6.4061 2.00000
6 -6.1499 2.00000
7 -5.1700 2.06956
8 0.8902 0.00000
9 1.0742 0.00000
10 1.9921 0.00000
11 2.5616 0.00000
12 3.1963 0.00000
13 3.6765 0.00000
14 4.0893 0.00000
15 5.1118 0.00000
16 5.2815 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.0781 2.00000
2 -13.1660 2.00000
3 -8.3800 2.00000
4 -7.6500 2.00000
5 -6.4028 2.00000
6 -6.1836 2.00000
7 -5.2472 2.05102
8 1.0878 0.00000
9 1.8663 0.00000
10 2.1560 0.00000
11 2.7118 0.00000
12 3.2245 0.00000
13 3.7982 0.00000
14 4.2475 0.00000
15 4.8384 0.00000
16 5.2497 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.0783 2.00000
2 -13.1657 2.00000
3 -8.3800 2.00000
4 -7.6498 2.00000
5 -6.4043 2.00000
6 -6.1822 2.00000
7 -5.2472 2.05102
8 1.0824 0.00000
9 1.8652 0.00000
10 2.1619 0.00000
11 2.7317 0.00000
12 3.2170 0.00000
13 3.8132 0.00000
14 4.2409 0.00000
15 4.8129 0.00000
16 5.2454 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0322 2.00000
2 -13.2350 2.00000
3 -8.3481 2.00000
4 -7.6320 2.00000
5 -6.4482 2.00000
6 -6.1736 2.00000
7 -5.1705 2.06966
8 1.1450 0.00000
9 1.7593 0.00000
10 2.1873 0.00000
11 2.4518 0.00000
12 2.9832 0.00000
13 3.6088 0.00000
14 4.1075 0.00000
15 4.6853 0.00000
16 5.2228 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0321 2.00000
2 -13.2350 2.00000
3 -8.3483 2.00000
4 -7.6317 2.00000
5 -6.4492 2.00000
6 -6.1727 2.00000
7 -5.1705 2.06966
8 1.1421 0.00000
9 1.7595 0.00000
10 2.1840 0.00000
11 2.4797 0.00000
12 2.9633 0.00000
13 3.6111 0.00000
14 4.0990 0.00000
15 4.6953 0.00000
16 5.1760 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.690 10.205 0.008 0.007 -0.012 0.013 0.011 -0.019
10.205 15.563 0.012 0.010 -0.018 0.020 0.017 -0.028
0.008 0.012 -2.299 -0.002 0.003 -3.941 -0.003 0.006
0.007 0.010 -0.002 -2.297 0.003 -0.003 -3.937 0.006
-0.012 -0.018 0.003 0.003 -2.297 0.006 0.006 -3.937
0.013 0.020 -3.941 -0.003 0.006 -6.558 -0.006 0.010
0.011 0.017 -0.003 -3.937 0.006 -0.006 -6.551 0.011
-0.019 -0.028 0.006 0.006 -3.937 0.010 0.011 -6.550
total augmentation occupancy for first ion, spin component: 1
3.595 -0.941 -0.021 0.059 -0.241 -0.026 -0.054 0.130
-0.941 0.261 -0.081 -0.098 0.192 0.034 0.039 -0.070
-0.021 -0.081 2.867 -0.323 0.254 -0.785 0.051 -0.011
0.059 -0.098 -0.323 3.477 0.186 0.052 -0.910 0.002
-0.241 0.192 0.254 0.186 3.377 -0.013 0.001 -0.900
-0.026 0.034 -0.785 0.052 -0.013 0.217 -0.003 -0.013
-0.054 0.039 0.051 -0.910 0.001 -0.003 0.240 -0.015
0.130 -0.070 -0.011 0.002 -0.900 -0.013 -0.015 0.245
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 44.38379 -92.67109 75.81412 1.32580 -0.16183 -11.98013
Hartree 97.35740 -8.88054 141.21864 0.94645 0.01286 0.37548
E(xc) -42.77449 -42.71792 -42.88049 -0.00044 -0.00222 -0.18192
Local -224.00001 26.57335 -299.22301 -2.37225 0.04547 3.69059
n-local -23.73174 -23.62526 -23.69126 -0.00259 -0.00263 -0.10969
augment 1.08577 1.07936 1.07231 -0.00001 0.00006 0.00166
Kinetic 140.38196 133.40760 141.63681 0.08876 0.11106 8.03962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8832538 -1.4204466 -0.6388133 -0.0142835 0.0027847 -0.1643928
in kB -17.8546327 -13.4668792 -6.0564199 -0.1354185 0.0264014 -1.5585652
external PRESSURE = -12.4593106 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.163E+02 0.808E+01 0.135E+02 -.117E+02 -.115E+02 -.164E+02 -.457E+01 0.343E+01 0.295E+01 0.499E-02 -.730E-03 0.939E-03
-.165E+02 0.758E+01 -.136E+02 0.120E+02 -.112E+02 0.164E+02 0.445E+01 0.361E+01 -.294E+01 -.428E-02 -.961E-03 -.819E-03
0.331E+02 -.384E+01 -.174E+02 -.361E+02 0.216E+01 0.195E+02 0.304E+01 0.167E+01 -.212E+01 0.156E-02 -.438E-03 -.703E-03
0.199E+02 0.326E+02 -.106E+02 -.214E+02 -.354E+02 0.120E+02 0.150E+01 0.280E+01 -.139E+01 0.199E-02 0.317E-03 -.559E-03
-.136E+02 -.908E+00 -.270E+02 0.145E+02 0.112E+01 0.306E+02 -.820E+00 -.168E+00 -.361E+01 -.168E-02 -.400E-03 -.151E-02
-.804E+01 -.387E+02 0.120E+01 0.681E+01 0.426E+02 -.628E+00 0.107E+01 -.390E+01 -.613E+00 -.169E-02 -.360E-03 0.761E-03
0.137E+02 -.692E+00 0.270E+02 -.145E+02 0.893E+00 -.306E+02 0.824E+00 -.164E+00 0.361E+01 0.170E-02 -.324E-03 0.124E-02
-.209E+02 0.319E+02 0.108E+02 0.225E+02 -.347E+02 -.122E+02 -.159E+01 0.275E+01 0.141E+01 -.212E-02 0.521E-03 0.727E-03
-.330E+02 -.520E+01 0.174E+02 0.360E+02 0.365E+01 -.196E+02 -.309E+01 0.155E+01 0.214E+01 -.170E-02 -.628E-03 0.833E-03
0.919E+01 -.384E+02 -.140E+01 -.809E+01 0.423E+02 0.862E+00 -.949E+00 -.394E+01 0.587E+00 0.172E-02 -.944E-04 -.699E-03
-----------------------------------------------------------------------------------------------
0.135E+00 -.763E+01 -.387E-01 0.000E+00 0.142E-13 -.622E-14 -.130E+00 0.764E+01 0.298E-01 0.498E-03 -.310E-02 0.215E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52153 2.95035 1.78034 0.087374 0.011431 0.103931
4.13347 2.97526 2.38785 -0.100459 0.023172 -0.093627
1.50758 3.46832 2.50857 0.054927 -0.011031 0.006825
1.92893 2.01721 2.31078 -0.011955 -0.015557 -0.017759
4.43005 3.06564 3.55076 0.064116 0.039912 0.040346
4.64345 4.18060 1.97658 -0.161071 -0.026733 -0.042329
2.22278 3.03838 0.61791 -0.067193 0.037635 -0.040863
4.75565 2.06638 1.85163 0.022468 -0.033744 0.009112
5.12765 3.52991 1.66201 -0.047965 -0.004616 -0.010397
1.97151 4.13566 2.19911 0.159759 -0.020467 0.044760
-----------------------------------------------------------------------------------
total drift: 0.005285 0.001293 -0.008685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1473351169 eV
energy without entropy= -39.1613453453 energy(sigma->0) = -39.15200519
d Force = 0.4081496E-02[ 0.368E-02, 0.449E-02] d Energy = 0.4091603E-02-0.101E-04
d Force =-0.3086941E+00[-0.308E+00,-0.310E+00] d Ewald =-0.3086946E+00 0.552E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004092 1 .order -0.004081 -0.004488 -0.003675
(g-gl).g = 0.771E-02 g.g = 0.760E-02 gl.gl = 0.137E-01
g(Force) = 0.760E-02 g(Stress)= 0.000E+00 ortho = 0.123E-03
gamma = 0.56456
trial = 0.58502
opt step = 2.34006 (harmonic = 3.23140) maximal distance =0.02893193
next E = -39.155638 (d E = -0.01239)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.6480149E-02 (-0.5984973E-01)
number of electron 14.0000010 magnetization
augmentation part 0.1270373 magnetization
free energy = -0.391538152377E+02 energy without entropy= -0.391676404231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1013880E-02 (-0.1339513E-02)
number of electron 14.0000010 magnetization
augmentation part 0.1271999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
1.6906
free energy = -0.391548291180E+02 energy without entropy= -0.391686639900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1148495E-03 (-0.6829154E-04)
number of electron 14.0000010 magnetization
augmentation part 0.1271246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
0.9731 2.3057
free energy = -0.391547142685E+02 energy without entropy= -0.391685619752E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2829483E-05 (-0.8236014E-05)
number of electron 14.0000010 magnetization
augmentation part 0.1271246 magnetization
free energy = -0.391547170980E+02 energy without entropy= -0.391685662779E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -33.9125 2 -33.9072 3 -42.1490 4 -38.9364 5 -38.2433
6 -41.8678 7 -38.2361 8 -38.9532 9 -42.1631 10 -41.8547
E-fermi : -4.9458 XC(G=0): -4.6603 alpha+bet : -2.6207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.2393 2.00000
2 -13.2661 2.00000
3 -8.4397 2.00000
4 -6.9558 2.00000
5 -6.2440 2.00000
6 -6.0449 2.00000
7 -5.1435 2.04778
8 -0.0910 -0.00000
9 1.1983 0.00000
10 2.1441 0.00000
11 2.8018 0.00000
12 2.9415 0.00000
13 3.4164 0.00000
14 3.8779 0.00000
15 5.3044 0.00000
16 5.8611 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.1939 2.00000
2 -13.3372 2.00000
3 -8.4078 2.00000
4 -6.9868 2.00000
5 -6.1677 2.00000
6 -6.0747 2.00000
7 -5.0434 1.72652
8 0.2125 -0.00000
9 0.4028 0.00000
10 1.5393 0.00000
11 2.2677 0.00000
12 3.3368 0.00000
13 3.8505 0.00000
14 4.3857 0.00000
15 5.6107 0.00000
16 6.0570 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.2329 2.00000
2 -13.2603 2.00000
3 -8.4871 2.00000
4 -6.9799 2.00000
5 -6.2659 2.00000
6 -6.0733 2.00000
7 -5.1386 2.04195
8 0.5607 0.00000
9 1.3650 0.00000
10 2.4078 0.00000
11 2.6604 0.00000
12 3.2412 0.00000
13 3.5626 0.00000
14 3.7870 0.00000
15 3.8689 0.00000
16 5.3338 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.1863 2.00000
2 -13.3305 2.00000
3 -8.4507 2.00000
4 -7.0158 2.00000
5 -6.1892 2.00000
6 -6.1057 2.00000
7 -5.0410 1.71274
8 0.5526 0.00000
9 1.2619 0.00000
10 1.7234 0.00000
11 2.2800 0.00000
12 3.2973 0.00000
13 3.6200 0.00000
14 3.7502 0.00000
15 4.0176 0.00000
16 5.2114 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -14.1065 2.00000
2 -13.1737 2.00000
3 -8.3295 2.00000
4 -7.6258 2.00000
5 -6.3802 2.00000
6 -6.1650 2.00000
7 -5.2617 2.04807
8 0.5896 0.00000
9 1.6155 0.00000
10 2.5032 0.00000
11 2.5995 0.00000
12 3.0951 0.00000
13 3.7731 0.00000
14 4.0162 0.00000
15 4.4471 0.00000
16 5.2406 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -14.0649 2.00000
2 -13.2416 2.00000
3 -8.3036 2.00000
4 -7.6081 2.00000
5 -6.4205 2.00000
6 -6.1534 2.00000
7 -5.1872 2.07081
8 0.8989 0.00000
9 1.0443 0.00000
10 1.9833 0.00000
11 2.6043 0.00000
12 3.2281 0.00000
13 3.6939 0.00000
14 4.0864 0.00000
15 5.1313 0.00000
16 5.2890 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -14.1011 2.00000
2 -13.1691 2.00000
3 -8.3697 2.00000
4 -7.6268 2.00000
5 -6.4163 2.00000
6 -6.1899 2.00000
7 -5.2600 2.04885
8 1.0848 0.00000
9 1.8603 0.00000
10 2.2054 0.00000
11 2.7096 0.00000
12 3.1718 0.00000
13 3.8398 0.00000
14 4.2468 0.00000
15 4.8704 0.00000
16 5.2447 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -14.1014 2.00000
2 -13.1688 2.00000
3 -8.3697 2.00000
4 -7.6267 2.00000
5 -6.4177 2.00000
6 -6.1888 2.00000
7 -5.2600 2.04885
8 1.0798 0.00000
9 1.8601 0.00000
10 2.2115 0.00000
11 2.7288 0.00000
12 3.1634 0.00000
13 3.8516 0.00000
14 4.2411 0.00000
15 4.8448 0.00000
16 5.2423 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -14.0577 2.00000
2 -13.2349 2.00000
3 -8.3397 2.00000
4 -7.6092 2.00000
5 -6.4637 2.00000
6 -6.1745 2.00000
7 -5.1867 2.07078
8 1.1885 0.00000
9 1.7196 0.00000
10 2.1919 0.00000
11 2.4573 0.00000
12 2.9900 0.00000
13 3.6285 0.00000
14 4.0992 0.00000
15 4.6899 0.00000
16 5.2287 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -14.0576 2.00000
2 -13.2349 2.00000
3 -8.3399 2.00000
4 -7.6089 2.00000
5 -6.4646 2.00000
6 -6.1738 2.00000
7 -5.1867 2.07078
8 1.1851 0.00000
9 1.7219 0.00000
10 2.1893 0.00000
11 2.4811 0.00000
12 2.9715 0.00000
13 3.6300 0.00000
14 4.0912 0.00000
15 4.6988 0.00000
16 5.1840 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
6.690 10.204 0.008 0.007 -0.012 0.013 0.011 -0.019
10.204 15.561 0.012 0.011 -0.018 0.020 0.017 -0.028
0.008 0.012 -2.299 -0.002 0.003 -3.940 -0.004 0.006
0.007 0.011 -0.002 -2.296 0.003 -0.004 -3.935 0.006
-0.012 -0.018 0.003 0.003 -2.296 0.006 0.006 -3.935
0.013 0.020 -3.940 -0.004 0.006 -6.556 -0.006 0.010
0.011 0.017 -0.004 -3.935 0.006 -0.006 -6.548 0.011
-0.019 -0.028 0.006 0.006 -3.935 0.010 0.011 -6.547
total augmentation occupancy for first ion, spin component: 1
3.611 -0.948 -0.013 0.075 -0.251 -0.030 -0.059 0.133
-0.948 0.263 -0.086 -0.102 0.194 0.036 0.041 -0.071
-0.013 -0.086 2.903 -0.321 0.247 -0.798 0.050 -0.011
0.075 -0.102 -0.321 3.469 0.174 0.051 -0.909 0.004
-0.251 0.194 0.247 0.174 3.415 -0.013 0.003 -0.910
-0.030 0.036 -0.798 0.051 -0.013 0.221 -0.003 -0.013
-0.059 0.041 0.050 -0.909 0.003 -0.003 0.240 -0.015
0.133 -0.071 -0.011 0.004 -0.910 -0.013 -0.015 0.247
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.41406 5.41406 5.41406
Ewald 44.00591 -90.34009 74.77302 1.27058 -0.11792 -11.53998
Hartree 97.07519 -7.84099 141.32424 0.93199 0.01547 0.57084
E(xc) -42.80360 -42.73745 -42.91166 -0.00060 -0.00209 -0.17276
Local -223.28525 23.38185 -298.49579 -2.31365 0.01365 3.11288
n-local -23.81346 -23.66055 -23.74077 -0.00148 -0.00412 -0.10044
augment 1.07956 1.07438 1.06794 0.00006 -0.00008 0.00176
Kinetic 140.75623 133.13345 142.02000 0.09762 0.10414 7.73902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5713632 -1.5753338 -0.5489515 -0.0154744 0.0090540 -0.3886822
in kB -14.8976803 -14.9353242 -5.2044645 -0.1467086 0.0858382 -3.6849932
external PRESSURE = -11.6791563 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.164E+02 0.873E+01 0.137E+02 -.118E+02 -.122E+02 -.166E+02 -.451E+01 0.351E+01 0.288E+01 0.145E-01 -.286E-02 0.289E-02
-.166E+02 0.829E+01 -.137E+02 0.121E+02 -.119E+02 0.167E+02 0.436E+01 0.371E+01 -.287E+01 -.122E-01 -.369E-02 -.241E-02
0.333E+02 -.418E+01 -.174E+02 -.364E+02 0.265E+01 0.195E+02 0.307E+01 0.159E+01 -.210E+01 0.453E-02 -.163E-02 -.212E-02
0.201E+02 0.327E+02 -.105E+02 -.216E+02 -.356E+02 0.119E+02 0.153E+01 0.283E+01 -.137E+01 0.576E-02 0.933E-03 -.165E-02
-.139E+02 -.122E+01 -.270E+02 0.147E+02 0.144E+01 0.306E+02 -.843E+00 -.205E+00 -.358E+01 -.489E-02 -.140E-02 -.461E-02
-.780E+01 -.389E+02 0.146E+01 0.658E+01 0.427E+02 -.961E+00 0.109E+01 -.389E+01 -.565E+00 -.491E-02 -.130E-02 0.231E-02
0.139E+02 -.968E+00 0.269E+02 -.148E+02 0.118E+01 -.305E+02 0.852E+00 -.196E+00 0.358E+01 0.493E-02 -.113E-02 0.371E-02
-.210E+02 0.321E+02 0.107E+02 0.227E+02 -.349E+02 -.121E+02 -.162E+01 0.278E+01 0.140E+01 -.618E-02 0.162E-02 0.223E-02
-.332E+02 -.557E+01 0.175E+02 0.364E+02 0.416E+01 -.197E+02 -.312E+01 0.148E+01 0.212E+01 -.493E-02 -.230E-02 0.258E-02
0.899E+01 -.386E+02 -.169E+01 -.791E+01 0.424E+02 0.122E+01 -.964E+00 -.392E+01 0.533E+00 0.502E-02 -.418E-03 -.209E-02
-----------------------------------------------------------------------------------------------
0.166E+00 -.769E+01 -.350E-01 -.533E-14 0.000E+00 0.289E-14 -.164E+00 0.770E+01 0.265E-01 0.165E-02 -.122E-01 0.833E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.52177 2.94597 1.78517 0.108285 0.081215 -0.060755
4.13489 2.97005 2.38298 -0.164325 0.112649 0.068625
1.52052 3.46766 2.50789 -0.009812 0.061604 0.065233
1.92752 2.01289 2.30578 -0.048397 -0.028553 0.033524
4.43848 3.07254 3.54482 0.027711 0.019738 0.029175
4.62162 4.18310 1.97038 -0.125234 -0.133991 -0.061661
2.21354 3.04479 0.62325 -0.020878 0.018545 -0.008285
4.75680 2.06196 1.85687 0.077062 -0.066227 -0.054194
5.11428 3.52981 1.66287 0.032834 0.068477 -0.077424
1.99321 4.13895 2.20552 0.122755 -0.133457 0.065763
-----------------------------------------------------------------------------------
total drift: 0.003109 0.002888 -0.007666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1547170980 eV
energy without entropy= -39.1685662779 energy(sigma->0) = -39.15933349
d Force = 0.7269608E-02[ 0.351E-02, 0.110E-01] d Energy = 0.7381981E-02-0.112E-03
d Force =-0.9120064E+00[-0.901E+00,-0.923E+00] d Ewald =-0.9120190E+00 0.126E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.6539454E-03 (-0.1304875E-01)
number of electron 14.0000006 magnetization
augmentation part 0.1273840 magnetization
free energy = -0.391553682139E+02 energy without entropy= -0.391691033870E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2311122E-03 (-0.2966036E-03)
number of electron 14.0000006 magnetization
augmentation part 0.1274476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
1.6409
free energy = -0.391555993262E+02 energy without entropy= -0.391693403122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2276224E-04 (-0.1387340E-04)
number of electron 14.0000006 magnetization
augmentation part 0.1274126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6441
0.9771 2.3111
free energy = -0.391555765639E+02 energy without entropy= -0.391693252631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------