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 2025.08.27 22:51:26
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 = * CO2 (P1) ~ CO2 (VASP) test-10
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 = 0.73 0.77
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 C 08Apr2002
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: * CO2 (P1) ~ CO2 (VASP) test-10
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 0.308 0.527 0.510- 3 1.28
2 0.698 0.527 0.510- 3 1.28
3 0.503 0.527 0.510- 1 1.28 2 1.28
LATTYP: Found a simple tetragonal cell.
ALAT = 4.0000000000
C/A-ratio = 1.6391250000
Lattice vectors:
A1 = ( 0.0000000000, 4.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 4.0000000000)
A3 = ( 6.5565000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is D_4h.
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 tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is D_4h.
Subroutine INISYM returns: Found 16 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 104.9040
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
position of ions in fractional coordinates (direct lattice)
0.308377690 0.527041250 0.510000000
0.698296090 0.527041250 0.510000000
0.503336890 0.527041250 0.510000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 4 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.076260200 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.250000000
Length of vectors
0.076260200 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 12 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 0.250000 0.000000 4.000000
0.500000 0.250000 0.000000 4.000000
0.000000 0.500000 0.000000 2.000000
0.500000 0.500000 0.000000 2.000000
0.000000 0.250000 0.250000 4.000000
0.500000 0.250000 0.250000 4.000000
0.000000 0.500000 0.250000 4.000000
0.500000 0.500000 0.250000 4.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.076260 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 4.000000
0.076260 0.062500 0.000000 4.000000
0.000000 0.125000 0.000000 2.000000
0.076260 0.125000 0.000000 2.000000
0.000000 0.062500 0.062500 4.000000
0.076260 0.062500 0.062500 4.000000
0.000000 0.125000 0.062500 4.000000
0.076260 0.125000 0.062500 4.000000
0.000000 0.125000 0.125000 1.000000
0.076260 0.125000 0.125000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 12 k-points in BZ NKDIM = 12 number of bands NBANDS= 12
number of dos NEDOS = 301 number of ions NIONS = 3
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 12800
max r-space proj IRMAX = 1394 max aug-charges IRDMAX= 1782
dimension x,y,z NGX = 32 NGY = 20 NGZ = 20
dimension x,y,z NGXF= 64 NGYF= 40 NGZF= 40
support grid NGXF= 64 NGYF= 40 NGZF= 40
ions per type = 2 1
NGX,Y,Z is equivalent to a cutoff of 8.11, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.23, 16.62, 16.62 a.u.
SYSTEM = unknown system
POSCAR = * CO2 (P1) ~ CO2 (VASP) test-10
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 = 400.0 eV 29.40 Ry 5.42 a.u. 10.69 6.52 6.52*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 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= -0.982E-27a.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 = 16.00 12.01
Ionic Valenz
ZVAL = 6.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 0.77
virtual crystal weights
VCA = 1.00 1.00
NELECT = 16.0000 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 = 0.21E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.97 235.98
Fermi-wavevector in a.u.,A,eV,Ry = 0.874683 1.652912 10.409420 0.765071
Thomas-Fermi vector in A = 1.994249
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 4
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 : 400.00
volume of cell : 104.90
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.031
0.07626020 0.00000000 0.00000000 0.031
0.00000000 0.06250000 0.00000000 0.125
0.07626020 0.06250000 0.00000000 0.125
0.00000000 0.12500000 0.00000000 0.062
0.07626020 0.12500000 0.00000000 0.062
0.00000000 0.06250000 0.06250000 0.125
0.07626020 0.06250000 0.06250000 0.125
0.00000000 0.12500000 0.06250000 0.125
0.07626020 0.12500000 0.06250000 0.125
0.00000000 0.12500000 0.12500000 0.031
0.07626020 0.12500000 0.12500000 0.031
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.031
0.50000000 0.00000000 0.00000000 0.031
0.00000000 0.25000000 0.00000000 0.125
0.50000000 0.25000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.062
0.50000000 0.50000000 0.00000000 0.062
0.00000000 0.25000000 0.25000000 0.125
0.50000000 0.25000000 0.25000000 0.125
0.00000000 0.50000000 0.25000000 0.125
0.50000000 0.50000000 0.25000000 0.125
0.00000000 0.50000000 0.50000000 0.031
0.50000000 0.50000000 0.50000000 0.031
position of ions in fractional coordinates (direct lattice)
0.30837769 0.52704125 0.51000000
0.69829609 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
position of ions in cartesian coordinates (Angst):
2.02187832 2.10816500 2.04000000
4.57837831 2.10816500 2.04000000
3.30012832 2.10816500 2.04000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1925
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 1926
k-point 3 : 0.0000 0.2500 0.0000 plane waves: 1923
k-point 4 : 0.5000 0.2500 0.0000 plane waves: 1898
k-point 5 : 0.0000 0.5000 0.0000 plane waves: 1902
k-point 6 : 0.5000 0.5000 0.0000 plane waves: 1908
k-point 7 : 0.0000 0.2500 0.2500 plane waves: 1929
k-point 8 : 0.5000 0.2500 0.2500 plane waves: 1904
k-point 9 : 0.0000 0.5000 0.2500 plane waves: 1884
k-point 10 : 0.5000 0.5000 0.2500 plane waves: 1904
k-point 11 : 0.0000 0.5000 0.5000 plane waves: 1884
k-point 12 : 0.5000 0.5000 0.5000 plane waves: 1880
maximum and minimum number of plane-waves per node : 1929 1880
maximum number of plane-waves: 1929
maximum index in each direction:
IXMAX= 10 IYMAX= 6 IZMAX= 6
IXMIN= -11 IYMIN= -7 IZMIN= -7
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 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 28 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 34425. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 329. kBytes
fftplans : 954. kBytes
grid : 2007. kBytes
one-center: 9. kBytes
wavefun : 1126. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 13 NGZ = 13
(NGX = 64 NGY = 40 NGZ = 40)
gives a total of 3549 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 16.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1307
Maximum index for augmentation-charges 386 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.376
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1020850E+03 (-0.6163196E+03)
number of electron 16.0000000 magnetization
augmentation part 16.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -597.62006090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.69814698
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = -0.00753304
eigenvalues EBANDS = -110.22430574
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.08496652 eV
energy without entropy = 102.09249956 energy(sigma->0) = 102.08747753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1139821E+03 (-0.1046776E+03)
number of electron 16.0000000 magnetization
augmentation part 16.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -597.62006090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.69814698
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = 0.00069249
eigenvalues EBANDS = -224.21462581
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.89712802 eV
energy without entropy = -11.89782051 energy(sigma->0) = -11.89735885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1143412E+02 (-0.1130615E+02)
number of electron 16.0000000 magnetization
augmentation part 16.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -597.62006090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.69814698
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = 0.02657652
eigenvalues EBANDS = -235.67462887
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.33124706 eV
energy without entropy = -23.35782358 energy(sigma->0) = -23.34010590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1468486E+00 (-0.1464218E+00)
number of electron 16.0000000 magnetization
augmentation part 16.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -597.62006090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.69814698
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = 0.02660497
eigenvalues EBANDS = -235.82150589
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.47809562 eV
energy without entropy = -23.50470059 energy(sigma->0) = -23.48696395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2053738E-02 (-0.2053606E-02)
number of electron 15.9999987 magnetization
augmentation part 1.4103710 magnetization
Broyden mixing:
rms(total) = 0.83488E+00 rms(broyden)= 0.83229E+00
rms(prec ) = 0.13313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -597.62006090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.69814698
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = 0.02660712
eigenvalues EBANDS = -235.82356177
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.48014936 eV
energy without entropy = -23.50675648 energy(sigma->0) = -23.48901840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1181973E+01 (-0.4186345E+00)
number of electron 15.9999989 magnetization
augmentation part 1.1881747 magnetization
Broyden mixing:
rms(total) = 0.42691E+00 rms(broyden)= 0.42644E+00
rms(prec ) = 0.56643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -616.89920307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.01821332
PAW double counting = 995.48925550 -999.90902018
entropy T*S EENTRO = 0.02636899
eigenvalues EBANDS = -216.42925711
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.29817619 eV
energy without entropy = -22.32454518 energy(sigma->0) = -22.30696586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1382391E+00 (-0.4561084E-01)
number of electron 15.9999989 magnetization
augmentation part 1.2402909 magnetization
Broyden mixing:
rms(total) = 0.22487E+00 rms(broyden)= 0.22486E+00
rms(prec ) = 0.28633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
0.7947 2.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -616.15759572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.91778552
PAW double counting = 1081.03001862 -1085.29704717
entropy T*S EENTRO = 0.02655972
eigenvalues EBANDS = -217.08512440
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.15993708 eV
energy without entropy = -22.18649680 energy(sigma->0) = -22.16879032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4519065E-01 (-0.1378177E-01)
number of electron 15.9999989 magnetization
augmentation part 1.2390200 magnetization
Broyden mixing:
rms(total) = 0.42548E-01 rms(broyden)= 0.42522E-01
rms(prec ) = 0.76458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
2.4271 0.8024 0.8024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -620.20710193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.16980437
PAW double counting = 1265.95424473 -1270.13910626
entropy T*S EENTRO = 0.02645832
eigenvalues EBANDS = -213.32451200
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.11474643 eV
energy without entropy = -22.14120474 energy(sigma->0) = -22.12356587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3141124E-02 (-0.6025747E-03)
number of electron 15.9999989 magnetization
augmentation part 1.2307522 magnetization
Broyden mixing:
rms(total) = 0.16953E-01 rms(broyden)= 0.16932E-01
rms(prec ) = 0.28782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
2.4607 0.8969 0.8969 1.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -620.39400153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.19547731
PAW double counting = 1283.02029190 -1287.18904575
entropy T*S EENTRO = 0.02642761
eigenvalues EBANDS = -213.17622119
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.11160530 eV
energy without entropy = -22.13803292 energy(sigma->0) = -22.12041451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1005503E-02 (-0.1972327E-03)
number of electron 15.9999989 magnetization
augmentation part 1.2315881 magnetization
Broyden mixing:
rms(total) = 0.50205E-02 rms(broyden)= 0.50164E-02
rms(prec ) = 0.12389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
2.2885 2.2885 0.8756 0.8756 1.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -619.89078547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.17398088
PAW double counting = 1290.33075286 -1294.47181146
entropy T*S EENTRO = 0.02644129
eigenvalues EBANDS = -213.68665526
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.11261081 eV
energy without entropy = -22.13905210 energy(sigma->0) = -22.12142457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1178664E-02 (-0.4245492E-04)
number of electron 15.9999989 magnetization
augmentation part 1.2312645 magnetization
Broyden mixing:
rms(total) = 0.23651E-02 rms(broyden)= 0.23637E-02
rms(prec ) = 0.37660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
3.2130 2.4555 1.6622 0.9743 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -619.78636314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.17536180
PAW double counting = 1286.35733326 -1290.49348766
entropy T*S EENTRO = 0.02642755
eigenvalues EBANDS = -213.79852765
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.11378947 eV
energy without entropy = -22.14021702 energy(sigma->0) = -22.12259865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1194703E-03 (-0.2173169E-05)
number of electron 15.9999989 magnetization
augmentation part 1.2310908 magnetization
Broyden mixing:
rms(total) = 0.13678E-02 rms(broyden)= 0.13674E-02
rms(prec ) = 0.22444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
4.2180 2.5534 2.5534 1.5932 0.8815 0.8815 0.9909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -619.76817387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.17580318
PAW double counting = 1287.62100290 -1291.75685254
entropy T*S EENTRO = 0.02642610
eigenvalues EBANDS = -213.81758105
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.11390894 eV
energy without entropy = -22.14033503 energy(sigma->0) = -22.12271764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1012452E-03 (-0.4120677E-05)
number of electron 15.9999989 magnetization
augmentation part 1.2312076 magnetization
Broyden mixing:
rms(total) = 0.61361E-03 rms(broyden)= 0.61339E-03
rms(prec ) = 0.84094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7987
4.2060 2.5289 2.5289 1.5871 0.9845 0.8704 0.8704 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -619.67496367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.17180210
PAW double counting = 1287.80274575 -1291.94020830
entropy T*S EENTRO = 0.02642818
eigenvalues EBANDS = -213.90528060
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.11401018 eV
energy without entropy = -22.14043836 energy(sigma->0) = -22.12281958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6053897E-06 (-0.1305193E-06)
number of electron 15.9999989 magnetization
augmentation part 1.2312076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.19672554
Ewald energy TEWEN = -274.44487513
-Hartree energ DENC = -619.68636163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.17230174
PAW double counting = 1287.81181391 -1291.94913724
entropy T*S EENTRO = 0.02642759
eigenvalues EBANDS = -213.89452030
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.11400958 eV
energy without entropy = -22.14043717 energy(sigma->0) = -22.12281878
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991
(the norm of the test charge is 1.0000)
1 -80.7869 2 -80.7871 3 -61.9477
E-fermi : -6.6884 XC(G=0): -4.8013 alpha+bet : -2.3830
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9398 2.00000
2 -24.9622 2.00000
3 -12.2840 2.00000
4 -10.4740 2.00000
5 -9.6279 2.00000
6 -9.6278 2.00000
7 -6.8121 1.85633
8 -6.8118 1.85502
9 -0.9673 0.00000
10 0.0831 0.00000
11 0.0833 0.00000
12 3.3854 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.9385 2.00000
2 -24.9650 2.00000
3 -12.2346 2.00000
4 -10.5489 2.00000
5 -9.6249 2.00000
6 -9.6247 2.00000
7 -6.8234 1.90151
8 -6.8231 1.90035
9 -0.6482 0.00000
10 0.1012 0.00000
11 0.1014 0.00000
12 1.9636 0.00000
k-point 3 : 0.0000 0.2500 0.0000
band No. band energies occupation
1 -25.9320 2.00000
2 -24.9580 2.00000
3 -12.2697 2.00000
4 -10.4640 2.00000
5 -9.7905 2.00000
6 -9.6123 2.00000
7 -6.9162 2.06836
8 -6.8016 1.80850
9 -0.4067 0.00000
10 -0.0544 0.00000
11 0.0985 0.00000
12 3.6165 0.00000
k-point 4 : 0.5000 0.2500 0.0000
band No. band energies occupation
1 -25.9303 2.00000
2 -24.9593 2.00000
3 -12.2210 2.00000
4 -10.5344 2.00000
5 -9.7850 2.00000
6 -9.6086 2.00000
7 -6.9289 2.07076
8 -6.8097 1.84577
9 -0.2729 0.00000
10 0.1190 0.00000
11 0.1965 0.00000
12 2.5526 0.00000
k-point 5 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.9241 2.00000
2 -24.9531 2.00000
3 -12.2542 2.00000
4 -10.4534 2.00000
5 -9.9431 2.00000
6 -9.5981 2.00000
7 -7.0144 2.04339
8 -6.7905 1.75147
9 -0.3285 0.00000
10 0.1140 0.00000
11 0.5917 0.00000
12 2.9786 0.00000
k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.9235 2.00000
2 -24.9547 2.00000
3 -12.2077 2.00000
4 -10.5208 2.00000
5 -9.9402 2.00000
6 -9.5962 2.00000
7 -7.0364 2.03369
8 -6.7971 1.78614
9 -0.2747 0.00000
10 0.1376 0.00000
11 0.8602 0.00000
12 3.7734 0.00000
k-point 7 : 0.0000 0.2500 0.2500
band No. band energies occupation
1 -25.9248 2.00000
2 -24.9545 2.00000
3 -12.2550 2.00000
4 -10.4538 2.00000
5 -9.7790 2.00000
6 -9.7616 2.00000
7 -6.9089 2.06551
8 -6.8984 2.05910
9 -0.2061 0.00000
10 -0.0763 0.00000
11 0.3619 0.00000
12 3.7062 0.00000
k-point 8 : 0.5000 0.2500 0.2500
band No. band energies occupation
1 -25.9230 2.00000
2 -24.9555 2.00000
3 -12.2088 2.00000
4 -10.5220 2.00000
5 -9.7738 2.00000
6 -9.7564 2.00000
7 -6.9213 2.06969
8 -6.9098 2.06594
9 -0.1733 0.00000
10 -0.0409 0.00000
11 0.7256 0.00000
12 3.1152 0.00000
k-point 9 : 0.0000 0.5000 0.2500
band No. band energies occupation
1 -25.9159 2.00000
2 -24.9492 2.00000
3 -12.2398 2.00000
4 -10.4419 2.00000
5 -9.9152 2.00000
6 -9.7459 2.00000
7 -6.9967 2.05155
8 -6.8881 2.04988
9 -0.2780 0.00000
10 -0.0721 0.00000
11 1.1406 0.00000
12 3.2330 0.00000
k-point 10 : 0.5000 0.5000 0.2500
band No. band energies occupation
1 -25.9155 2.00000
2 -24.9513 2.00000
3 -12.1961 2.00000
4 -10.5081 2.00000
5 -9.9114 2.00000
6 -9.7439 2.00000
7 -7.0169 2.04221
8 -6.9011 2.06105
9 -0.2258 0.00000
10 -0.0479 0.00000
11 1.4104 0.00000
12 3.8278 0.00000
k-point 11 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.9096 2.00000
2 -24.9438 2.00000
3 -12.2249 2.00000
4 -10.4322 2.00000
5 -9.8904 2.00000
6 -9.8903 2.00000
7 -6.9772 2.06013
8 -6.9770 2.06021
9 -0.2246 0.00000
10 -0.2244 0.00000
11 1.7148 0.00000
12 3.6032 0.00000
k-point 12 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.9064 2.00000
2 -24.9466 2.00000
3 -12.1846 2.00000
4 -10.4960 2.00000
5 -9.8800 2.00000
6 -9.8799 2.00000
7 -6.9960 2.05186
8 -6.9958 2.05196
9 -0.1750 0.00000
10 -0.1748 0.00000
11 1.9274 0.00000
12 3.8814 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
13.812 -16.936 0.000 -0.000 -0.125 -0.000 0.000 0.157
-16.936 20.797 -0.000 0.000 0.160 0.000 -0.000 -0.201
0.000 -0.000 -10.498 0.000 -0.000 13.018 -0.000 0.000
-0.000 0.000 0.000 -10.497 -0.000 -0.000 13.018 0.000
-0.125 0.160 -0.000 -0.000 -10.661 0.000 0.000 13.237
-0.000 0.000 13.018 -0.000 0.000 -16.075 0.000 -0.000
0.000 -0.000 -0.000 13.018 0.000 0.000 -16.075 -0.000
0.157 -0.201 0.000 0.000 13.237 -0.000 -0.000 -16.369
total augmentation occupancy for first ion, spin component: 1
2.714 0.411 0.000 0.000 0.501 0.000 0.000 0.213
0.411 0.146 0.000 0.000 0.507 -0.000 0.000 0.118
0.000 0.000 1.942 0.000 0.000 0.172 0.000 0.000
0.000 0.000 0.000 1.942 -0.000 0.000 0.172 0.000
0.501 0.507 0.000 -0.000 2.422 -0.000 0.000 0.487
0.000 -0.000 0.172 0.000 0.000 0.019 0.000 0.000
0.000 0.000 0.000 0.172 0.000 0.000 0.019 0.000
0.213 0.118 0.000 0.000 0.487 0.000 0.000 0.105
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.19673 10.19673 10.19673
Ewald 201.09119 -237.76813 -237.76813 0.00000 -0.00000 0.00000
Hartree 282.36438 168.66117 168.66065 0.00000 -0.00001 0.00001
E(xc) -71.53635 -73.53839 -73.53814 0.00000 -0.00000 0.00000
Local -669.90566 -172.21182 -172.21106 0.00002 0.00002 -0.00002
n-local -50.29790 -47.31182 -47.17617 0.00030 0.01233 -0.00309
augment 10.29770 12.85020 12.85146 -0.00086 0.00024 -0.00029
Kinetic 268.14196 337.09224 337.96489 0.00004 -0.09433 0.00007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6479588 -1.5248036 -1.5248036 -0.0000000 0.0000000 -0.0000000
in kB -300.0792545 -23.2880137 -23.2880137 -0.0000000 0.0000000 -0.0000000
external PRESSURE = -115.5517606 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 104.90
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.227E+03 0.673E-04 0.206E-03 -.277E+03 -.551E-15 -.623E-15 0.572E+02 0.000E+00 0.000E+00 -.265E-02 -.248E-08 0.131E-07
-.227E+03 0.487E-04 0.215E-03 0.277E+03 -.348E-15 -.498E-15 -.572E+02 0.000E+00 0.000E+00 0.265E-02 -.307E-08 0.196E-07
0.665E-03 0.279E-05 0.235E-04 -.853E-13 0.240E-15 0.439E-15 0.000E+00 0.000E+00 0.000E+00 0.109E-06 -.151E-08 0.776E-08
-----------------------------------------------------------------------------------------------
-.854E-04 0.119E-03 0.445E-03 -.284E-13 -.659E-15 -.682E-15 0.000E+00 0.000E+00 0.000E+00 0.110E-06 -.706E-08 0.405E-07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.02188 2.10817 2.04000 7.258847 0.000000 0.000000
4.57838 2.10817 2.04000 -7.258847 0.000000 -0.000000
3.30013 2.10817 2.04000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000085 0.000119 0.000445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.1140095792 eV
energy without entropy= -22.1404371694 energy(sigma->0) = -22.12281878
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1191312E+02 (-0.1333813E+03)
number of electron 15.9999992 magnetization
augmentation part 1.6912241 magnetization
free energy = -0.102008891312E+02 energy without entropy= -0.102247150810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2688587E+01 (-0.4022482E+01)
number of electron 15.9999991 magnetization
augmentation part 1.7547892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
1.0216
free energy = -0.128894764789E+02 energy without entropy= -0.129144368480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1312027E+01 (-0.1994743E+00)
number of electron 15.9999991 magnetization
augmentation part 1.7001108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
0.8662 1.8844
free energy = -0.115774494725E+02 energy without entropy= -0.116033737767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2987122E+00 (-0.1935578E+00)
number of electron 15.9999991 magnetization
augmentation part 1.6494014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
2.1211 1.1417 1.3307
free energy = -0.112787372242E+02 energy without entropy= -0.113052769065E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.7592715E-02 (-0.1404655E-01)
number of electron 15.9999991 magnetization
augmentation part 1.6607855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.2126 0.9060 1.2038 1.2038
free energy = -0.112711445090E+02 energy without entropy= -0.112975773688E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4294387E-03 (-0.5103770E-03)
number of electron 15.9999991 magnetization
augmentation part 1.6571667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
2.0302 2.0302 0.9571 1.1053 1.1053
free energy = -0.112715739477E+02 energy without entropy= -0.112980349255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3306788E-03 (-0.4790498E-03)
number of electron 15.9999991 magnetization
augmentation part 1.6592048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
2.4870 1.5343 1.5343 0.9310 1.2188 1.2188
free energy = -0.112712432690E+02 energy without entropy= -0.112976774126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1008353E-03 (-0.6538462E-04)
number of electron 15.9999991 magnetization
augmentation part 1.6588066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
2.5504 1.7515 1.7515 1.1375 1.1375 0.9627 0.8359
free energy = -0.112711424336E+02 energy without entropy= -0.112975852233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6194706E-05 (-0.3367885E-05)
number of electron 15.9999991 magnetization
augmentation part 1.6588066 magnetization
free energy = -0.112711362389E+02 energy without entropy= -0.112975801031E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991
(the norm of the test charge is 1.0000)
1 -81.5450 2 -81.5447 3 -63.2254
E-fermi : -7.2055 XC(G=0): -4.3444 alpha+bet : -2.3830
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.2622 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -29.6981 2.00000
3 -13.7988 2.00000
4 -13.7987 2.00000
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6 -10.4875 2.00000
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k-point 3 : 0.0000 0.2500 0.0000
band No. band energies occupation
1 -30.2574 2.00000
2 -29.6960 2.00000
3 -13.8739 2.00000
4 -13.7896 2.00000
5 -10.4945 2.00000
6 -10.4576 2.00000
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8 -7.3261 1.84285
9 0.5834 0.00000
10 3.7126 0.00000
11 4.9405 0.00000
12 5.4733 0.00000
k-point 4 : 0.5000 0.2500 0.0000
band No. band energies occupation
1 -30.2568 2.00000
2 -29.6957 2.00000
3 -13.8730 2.00000
4 -13.7895 2.00000
5 -10.4770 2.00000
6 -10.4708 2.00000
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11 5.2227 0.00000
12 6.4010 0.00000
k-point 5 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -30.2525 2.00000
2 -29.6935 2.00000
3 -13.9476 2.00000
4 -13.7827 2.00000
5 -10.4753 2.00000
6 -10.4355 2.00000
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8 -7.3194 1.81189
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k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -13.9482 2.00000
4 -13.7835 2.00000
5 -10.4552 2.00000
6 -10.4551 2.00000
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k-point 7 : 0.0000 0.2500 0.2500
band No. band energies occupation
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2 -29.6950 2.00000
3 -13.8690 2.00000
4 -13.8640 2.00000
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k-point 8 : 0.5000 0.2500 0.2500
band No. band energies occupation
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k-point 9 : 0.0000 0.5000 0.2500
band No. band energies occupation
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k-point 10 : 0.5000 0.5000 0.2500
band No. band energies occupation
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3 -13.9364 2.00000
4 -13.8564 2.00000
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k-point 11 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -30.2442 2.00000
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3 -13.9256 2.00000
4 -13.9254 2.00000
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6 -10.4000 2.00000
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k-point 12 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -30.2423 2.00000
2 -29.6887 2.00000
3 -13.9215 2.00000
4 -13.9213 2.00000
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11 5.1642 0.00000
12 6.0389 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
13.918 -17.063 -0.000 -0.000 -0.355 0.000 0.000 0.450
-17.063 20.951 0.000 0.000 0.448 -0.000 -0.000 -0.569
-0.000 0.000 -10.399 0.000 -0.000 12.858 -0.000 0.000
-0.000 0.000 0.000 -10.399 0.000 -0.000 12.858 -0.000
-0.355 0.448 -0.000 0.000 -11.020 0.000 -0.000 13.682
0.000 -0.000 12.858 -0.000 0.000 -15.819 0.000 -0.000
0.000 -0.000 -0.000 12.858 -0.000 0.000 -15.819 0.000
0.450 -0.569 0.000 -0.000 13.682 -0.000 0.000 -16.918
total augmentation occupancy for first ion, spin component: 1
3.573 0.822 0.000 0.000 0.862 0.000 0.000 0.291
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-0.000 -0.000 2.374 0.000 0.000 0.323 0.000 -0.000
0.000 0.000 0.000 2.374 0.000 0.000 0.323 0.000
0.862 0.543 0.000 0.000 2.995 0.000 -0.000 0.456
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0.000 0.000 0.000 0.323 0.000 0.000 0.058 0.000
0.291 0.117 -0.000 0.000 0.456 -0.000 0.000 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.19673 10.19673 10.19673
Ewald 389.69542 -192.99589 -192.99589 0.00000 -0.00000 0.00000
Hartree 297.90657 280.35786 280.35720 -0.00002 -0.00001 -0.00002
E(xc) -77.97810 -80.18485 -80.18478 -0.00000 -0.00000 -0.00000
Local -767.49844 -343.33416 -343.33322 -0.00001 0.00003 0.00001
n-local -65.01054 -54.61918 -54.18732 0.00061 -0.00017 0.00078
augment 4.47793 15.43207 15.43520 0.00151 0.00018 0.00076
Kinetic 322.88603 363.77423 363.09667 0.00003 -0.00864 -0.00008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 114.6755869 -1.4943011 -1.4943011 -0.0000000 0.0000000 0.0000000
in kB 1751.4167777 -22.8221555 -22.8221555 -0.0000000 0.0000000 0.0000000
external PRESSURE = 568.5908222 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 104.90
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.410E+03 0.131E-03 0.289E-03 -.557E+03 -.412E-15 -.283E-15 0.840E+02 0.000E+00 0.271E-19 0.599E-01 -.428E-07 -.281E-07
-.410E+03 0.818E-04 0.304E-03 0.557E+03 -.182E-15 -.269E-15 -.840E+02 0.000E+00 0.271E-19 -.599E-01 -.125E-07 0.278E-07
0.115E-02 0.280E-05 -.109E-04 -.171E-12 -.653E-16 -.130E-15 0.000E+00 0.000E+00 0.000E+00 -.385E-05 -.118E-07 0.425E-07
-----------------------------------------------------------------------------------------------
0.206E-02 0.215E-03 0.582E-03 -.568E-13 -.659E-15 -.682E-15 0.000E+00 0.000E+00 0.542E-19 -.121E-04 -.670E-07 0.422E-07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.37206 2.10817 2.04000 -62.349527 0.000000 0.000000
4.22819 2.10817 2.04000 62.349527 0.000000 0.000000
3.30013 2.10817 2.04000 0.000000 0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.002053 0.000215 0.000582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -11.2711362389 eV
energy without entropy= -11.2975801031 energy(sigma->0) = -11.27995086
d Force =-0.1929199E+02[-0.437E+02, 0.508E+01] d Energy =-0.1084287E+02-0.845E+01
d Force =-0.2919218E+03[-0.390E+03,-0.194E+03] d Ewald =-0.2781487E+03-0.138E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 10.842873 1 .order 19.291987 -5.083894 43.667869
(g-gl).g = 0.508E+01 g.g = 0.508E+01 gl.gl = 0.000E+00
g(Force) = 0.508E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.10428 (harmonic = 0.10428) maximal distance =0.03651783
next E = -22.379087 (d E = -0.26508)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1227151E+02 (-0.9807599E+02)
number of electron 15.9999993 magnetization
augmentation part 1.1921885 magnetization
free energy = -0.235426518481E+02 energy without entropy= -0.235650596464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.3877140E+00 (-0.3325123E+01)
number of electron 15.9999991 magnetization
augmentation part 1.3025634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9860
0.9860
free energy = -0.231549378781E+02 energy without entropy= -0.231814779481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5380187E+00 (-0.2055766E+00)
number of electron 15.9999992 magnetization
augmentation part 1.2367280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
0.8281 1.6686
free energy = -0.226169191722E+02 energy without entropy= -0.226432148638E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.3961650E-01 (-0.2849495E-01)
number of electron 15.9999992 magnetization
augmentation part 1.2478163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
0.8819 1.1645 2.3321
free energy = -0.225773026696E+02 energy without entropy= -0.226037961081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.6887030E-03 (-0.5788345E-02)
number of electron 15.9999991 magnetization
augmentation part 1.2701165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.4896 0.9472 0.9472 1.4798
free energy = -0.225766139666E+02 energy without entropy= -0.226032001868E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2122617E-02 (-0.1178877E-02)
number of electron 15.9999992 magnetization
augmentation part 1.2617392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
2.4581 1.6699 0.8996 0.8996 1.1818
free energy = -0.225744913493E+02 energy without entropy= -0.226010154658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2956530E-04 (-0.5614677E-04)
number of electron 15.9999992 magnetization
augmentation part 1.2618702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.4997 0.9263 0.9263 0.9438 1.4794 2.0853
free energy = -0.225745209146E+02 energy without entropy= -0.226010437866E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2558642E-04 (-0.4559026E-05)
number of electron 15.9999992 magnetization
augmentation part 1.2623186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.6319 2.2432 1.6881 0.9288 0.9288 0.9749 1.2590
free energy = -0.225744953282E+02 energy without entropy= -0.226010222046E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.5995677E-05 (-0.3793436E-06)
number of electron 15.9999992 magnetization
augmentation part 1.2623186 magnetization
free energy = -0.225744893325E+02 energy without entropy= -0.226010175562E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991
(the norm of the test charge is 1.0000)
1 -80.7782 2 -80.7779 3 -61.8556
E-fermi : -6.7515 XC(G=0): -4.7610 alpha+bet : -2.3830
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.3765 2.00000
3 -12.1155 2.00000
4 -10.5111 2.00000
5 -9.9429 2.00000
6 -9.9427 2.00000
7 -6.8755 1.85737
8 -6.8752 1.85602
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10 0.5711 0.00000
11 0.5713 0.00000
12 3.4265 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.3824 2.00000
2 -25.3790 2.00000
3 -12.0695 2.00000
4 -10.5765 2.00000
5 -9.9404 2.00000
6 -9.9402 2.00000
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10 0.5910 0.00000
11 0.5912 0.00000
12 1.9666 0.00000
k-point 3 : 0.0000 0.2500 0.0000
band No. band energies occupation
1 -26.3760 2.00000
2 -25.3726 2.00000
3 -12.1015 2.00000
4 -10.5005 2.00000
5 -10.0969 2.00000
6 -9.9277 2.00000
7 -6.9774 2.06774
8 -6.8652 1.81062
9 -0.1450 0.00000
10 0.3837 0.00000
11 0.5866 0.00000
12 3.8235 0.00000
k-point 4 : 0.5000 0.2500 0.0000
band No. band energies occupation
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2 -25.3735 2.00000
3 -12.0564 2.00000
4 -10.5619 2.00000
5 -10.0922 2.00000
6 -9.9250 2.00000
7 -6.9881 2.07035
8 -6.8723 1.84333
9 0.0590 0.00000
10 0.5779 0.00000
11 0.6091 0.00000
12 2.5491 0.00000
k-point 5 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -26.3684 2.00000
2 -25.3682 2.00000
3 -12.0868 2.00000
4 -10.4885 2.00000
5 -10.2418 2.00000
6 -9.9142 2.00000
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8 -6.8544 1.75594
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k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
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2 -25.3692 2.00000
3 -12.0443 2.00000
4 -10.5471 2.00000
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6 -9.9131 2.00000
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11 3.6849 0.00000
12 3.9461 0.00000
k-point 7 : 0.0000 0.2500 0.2500
band No. band energies occupation
1 -26.3692 2.00000
2 -25.3696 2.00000
3 -12.0875 2.00000
4 -10.4890 2.00000
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6 -10.0699 2.00000
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11 0.6890 0.00000
12 4.0336 0.00000
k-point 8 : 0.5000 0.2500 0.2500
band No. band energies occupation
1 -26.3678 2.00000
2 -25.3700 2.00000
3 -12.0448 2.00000
4 -10.5492 2.00000
5 -10.0818 2.00000
6 -10.0656 2.00000
7 -6.9803 2.06868
8 -6.9699 2.06445
9 0.2653 0.00000
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11 1.0804 0.00000
12 3.1073 0.00000
k-point 9 : 0.0000 0.5000 0.2500
band No. band energies occupation
1 -26.3606 2.00000
2 -25.3647 2.00000
3 -12.0731 2.00000
4 -10.4760 2.00000
5 -10.2158 2.00000
6 -10.0550 2.00000
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8 -6.9500 2.04866
9 0.1921 0.00000
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11 1.6701 0.00000
12 3.1770 0.00000
k-point 10 : 0.5000 0.5000 0.2500
band No. band energies occupation
1 -26.3606 2.00000
2 -25.3662 2.00000
3 -12.0329 2.00000
4 -10.5344 2.00000
5 -10.2131 2.00000
6 -10.0537 2.00000
7 -7.0737 2.04513
8 -6.9614 2.05906
9 0.2475 0.00000
10 0.4335 0.00000
11 1.9627 0.00000
12 3.7606 0.00000
k-point 11 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -26.3545 2.00000
2 -25.3598 2.00000
3 -12.0594 2.00000
4 -10.4643 2.00000
5 -10.1924 2.00000
6 -10.1923 2.00000
7 -7.0376 2.06122
8 -7.0374 2.06131
9 0.2506 0.00000
10 0.2508 0.00000
11 2.4546 0.00000
12 3.5765 0.00000
k-point 12 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -26.3520 2.00000
2 -25.3618 2.00000
3 -12.0218 2.00000
4 -10.5221 2.00000
5 -10.1835 2.00000
6 -10.1834 2.00000
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8 -7.0533 2.05451
9 0.3036 0.00000
10 0.3038 0.00000
11 2.6790 0.00000
12 3.8463 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
13.810 -16.933 -0.000 -0.000 -0.136 0.000 0.000 0.171
-16.933 20.793 0.000 0.000 0.174 -0.000 -0.000 -0.219
-0.000 0.000 -10.487 0.000 -0.000 13.003 -0.000 0.000
-0.000 0.000 0.000 -10.487 0.000 -0.000 13.003 -0.000
-0.136 0.174 -0.000 0.000 -10.659 0.000 -0.000 13.232
0.000 -0.000 13.003 -0.000 0.000 -16.051 0.000 -0.000
0.000 -0.000 -0.000 13.003 -0.000 0.000 -16.051 0.000
0.171 -0.219 0.000 -0.000 13.232 -0.000 0.000 -16.358
total augmentation occupancy for first ion, spin component: 1
2.794 0.455 0.000 0.000 0.563 -0.000 0.000 0.239
0.455 0.161 0.000 0.000 0.539 -0.000 0.000 0.128
0.000 0.000 1.973 0.000 0.000 0.185 0.000 -0.000
0.000 0.000 0.000 1.973 -0.000 0.000 0.185 0.000
0.563 0.539 0.000 -0.000 2.543 0.000 0.000 0.517
0.000 0.000 0.185 0.000 0.000 0.021 0.000 0.000
0.000 0.000 0.000 0.185 0.000 0.000 0.021 0.000
0.239 0.128 -0.000 -0.000 0.517 0.000 0.000 0.113
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.19673 10.19673 10.19673
Ewald 213.66182 -233.57571 -233.57571 -0.00000 0.00000 -0.00000
Hartree 282.90036 177.87163 177.87109 -0.00002 -0.00001 -0.00001
E(xc) -71.99748 -74.04069 -74.04045 -0.00000 -0.00000 -0.00000
Local -679.00852 -186.55058 -186.54980 0.00001 0.00002 0.00002
n-local -51.94565 -47.91722 -47.74363 0.00198 0.01087 -0.00223
augment 10.44885 12.95044 12.95274 0.00067 0.00017 0.00038
Kinetic 271.60029 339.12252 339.84246 0.00003 -0.08572 -0.00007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.1436054 -1.4947297 -1.4947297 0.0000000 0.0000000 0.0000000
in kB -216.0123918 -22.8287009 -22.8287009 0.0000000 0.0000000 0.0000000
external PRESSURE = -87.2232645 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 104.90
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.242E+03 0.146E-03 0.275E-03 -.297E+03 -.390E-15 -.547E-15 0.599E+02 0.000E+00 0.000E+00 0.243E-03 0.536E-08 -.919E-09
-.242E+03 0.413E-04 0.246E-03 0.297E+03 -.447E-15 -.394E-15 -.599E+02 0.000E+00 0.000E+00 -.243E-03 0.673E-09 0.175E-09
-.158E-03 0.178E-04 0.605E-04 0.984E-18 0.178E-15 0.259E-15 0.000E+00 0.000E+00 0.000E+00 0.118E-05 -.528E-08 -.576E-08
-----------------------------------------------------------------------------------------------
0.169E-03 0.205E-03 0.582E-03 0.984E-18 -.659E-15 -.682E-15 0.000E+00 0.000E+00 0.000E+00 0.125E-05 0.753E-09 -.650E-08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.05840 2.10817 2.04000 5.251404 0.000000 0.000000
4.54186 2.10817 2.04000 -5.251404 0.000000 0.000000
3.30013 2.10817 2.04000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000170 0.000205 0.000582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.5744893325 eV
energy without entropy= -22.6010175562 energy(sigma->0) = -22.58333207
d Force = 0.1790987E+02[-0.329E+01, 0.391E+02] d Energy = 0.1130335E+02 0.661E+01
d Force = 0.2677124E+03[ 0.186E+03, 0.349E+03] d Ewald = 0.2571932E+03 0.105E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2130882E+00 (-0.6368833E+00)
number of electron 15.9999990 magnetization
augmentation part 1.2872355 magnetization
free energy = -0.227875834817E+02 energy without entropy= -0.228142571521E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4509638E-02 (-0.1441418E-01)
number of electron 15.9999990 magnetization
augmentation part 1.2843896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
1.1544
free energy = -0.227920931197E+02 energy without entropy= -0.228187021798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.1791217E-02 (-0.3192569E-03)
number of electron 15.9999990 magnetization
augmentation part 1.2860653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
0.8964 2.0294
free energy = -0.227903019032E+02 energy without entropy= -0.228168995275E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1005505E-03 (-0.1808215E-03)
number of electron 15.9999990 magnetization
augmentation part 1.2847820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
2.1930 1.0439 0.8701
free energy = -0.227902013526E+02 energy without entropy= -0.228167841592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.1395794E-04 (-0.6744181E-05)
number of electron 15.9999990 magnetization
augmentation part 1.2844919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
2.3885 0.9053 1.2323 1.2323
free energy = -0.227901873947E+02 energy without entropy= -0.228167718081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1095163E-04 (-0.6152365E-06)
number of electron 15.9999990 magnetization
augmentation part 1.2846174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.5463 1.6896 0.9665 0.9665 1.2180
free energy = -0.227901764431E+02 energy without entropy= -0.228167623845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2193357E-05 (-0.2238534E-06)
number of electron 15.9999990 magnetization
augmentation part 1.2846174 magnetization
free energy = -0.227901742497E+02 energy without entropy= -0.228167605571E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991
(the norm of the test charge is 1.0000)
1 -80.7699 2 -80.7698 3 -61.7958
E-fermi : -6.7900 XC(G=0): -4.7293 alpha+bet : -2.3830
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6846 2.00000
2 -25.6644 2.00000
3 -11.9962 2.00000
4 -10.5277 2.00000
5 -10.1614 2.00000
6 -10.1612 2.00000
7 -6.9141 1.85822
8 -6.9138 1.85686
9 -0.6895 0.00000
10 0.9264 0.00000
11 0.9266 0.00000
12 3.4336 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.6837 2.00000
2 -25.6665 2.00000
3 -11.9523 2.00000
4 -10.5875 2.00000
5 -10.1594 2.00000
6 -10.1592 2.00000
7 -6.9239 1.89760
8 -6.9236 1.89638
9 -0.3825 0.00000
10 0.9479 0.00000
11 0.9481 0.00000
12 1.9719 0.00000
k-point 3 : 0.0000 0.2500 0.0000
band No. band energies occupation
1 -26.6775 2.00000
2 -25.6606 2.00000
3 -11.9821 2.00000
4 -10.5167 2.00000
5 -10.3097 2.00000
6 -10.1467 2.00000
7 -7.0144 2.06720
8 -6.9039 1.81184
9 -0.0049 0.00000
10 0.7107 0.00000
11 0.9421 0.00000
12 3.9221 0.00000
k-point 4 : 0.5000 0.2500 0.0000
band No. band energies occupation
1 -26.6763 2.00000
2 -25.6613 2.00000
3 -11.9394 2.00000
4 -10.5726 2.00000
5 -10.3055 2.00000
6 -10.1444 2.00000
7 -7.0240 2.06992
8 -6.9104 1.84201
9 0.2370 0.00000
10 0.8767 0.00000
11 0.9663 0.00000
12 2.5501 0.00000
k-point 5 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -26.6700 2.00000
2 -25.6566 2.00000
3 -11.9679 2.00000
4 -10.5037 2.00000
5 -10.4494 2.00000
6 -10.1337 2.00000
7 -7.1100 2.04611
8 -6.8935 1.75910
9 0.4734 0.00000
10 0.9589 0.00000
11 1.2551 0.00000
12 2.8695 0.00000
k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -26.6701 2.00000
2 -25.6573 2.00000
3 -11.9279 2.00000
4 -10.5570 2.00000
5 -10.4484 2.00000
6 -10.1329 2.00000
7 -7.1266 2.03856
8 -6.8982 1.78352
9 0.5336 0.00000
10 1.1277 0.00000
11 1.5306 0.00000
12 3.6301 0.00000
k-point 7 : 0.0000 0.2500 0.2500
band No. band energies occupation
1 -26.6708 2.00000
2 -25.6579 2.00000
3 -11.9687 2.00000
4 -10.5042 2.00000
5 -10.2992 2.00000
6 -10.2841 2.00000
7 -7.0075 2.06401
8 -6.9975 2.05724
9 0.5066 0.00000
10 0.7551 0.00000
11 0.9061 0.00000
12 4.2601 0.00000
k-point 8 : 0.5000 0.2500 0.2500
band No. band energies occupation
1 -26.6697 2.00000
2 -25.6581 2.00000
3 -11.9280 2.00000
4 -10.5598 2.00000
5 -10.2955 2.00000
6 -10.2803 2.00000
7 -7.0162 2.06784
8 -7.0063 2.06334
9 0.5610 0.00000
10 0.7944 0.00000
11 1.3011 0.00000
12 3.1055 0.00000
k-point 9 : 0.0000 0.5000 0.2500
band No. band energies occupation
1 -26.6625 2.00000
2 -25.6532 2.00000
3 -11.9545 2.00000
4 -10.4905 2.00000
5 -10.4246 2.00000
6 -10.2697 2.00000
7 -7.0925 2.05419
8 -6.9875 2.04763
9 0.5321 0.00000
10 0.7564 0.00000
11 1.9885 0.00000
12 3.1434 0.00000
k-point 10 : 0.5000 0.5000 0.2500
band No. band energies occupation
1 -26.6628 2.00000
2 -25.6545 2.00000
3 -11.9165 2.00000
4 -10.5444 2.00000
5 -10.4226 2.00000
6 -10.2687 2.00000
7 -7.1079 2.04710
8 -6.9980 2.05765
9 0.5905 0.00000
10 0.7828 0.00000
11 2.2998 0.00000
12 3.7204 0.00000
k-point 11 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -26.6565 2.00000
2 -25.6487 2.00000
3 -11.9416 2.00000
4 -10.4773 2.00000
5 -10.4022 2.00000
6 -10.4020 2.00000
7 -7.0741 2.06198
8 -7.0739 2.06207
9 0.5952 0.00000
10 0.5954 0.00000
11 2.9498 0.00000
12 3.5644 0.00000
k-point 12 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -26.6545 2.00000
2 -25.6501 2.00000
3 -11.9055 2.00000
4 -10.5321 2.00000
5 -10.3942 2.00000
6 -10.3941 2.00000
7 -7.0880 2.05616
8 -7.0878 2.05626
9 0.6512 0.00000
10 0.6514 0.00000
11 3.1882 0.00000
12 3.8292 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
13.808 -16.930 0.000 -0.000 -0.144 -0.000 0.000 0.181
-16.930 20.788 -0.000 0.000 0.184 0.000 -0.000 -0.232
0.000 -0.000 -10.479 0.000 0.000 12.990 -0.000 -0.000
-0.000 0.000 0.000 -10.479 0.000 -0.000 12.990 -0.000
-0.144 0.184 0.000 0.000 -10.658 -0.000 -0.000 13.228
-0.000 0.000 12.990 -0.000 -0.000 -16.031 0.000 0.000
0.000 -0.000 -0.000 12.990 -0.000 0.000 -16.031 0.000
0.181 -0.232 -0.000 -0.000 13.228 0.000 0.000 -16.350
total augmentation occupancy for first ion, spin component: 1
2.852 0.487 -0.000 0.000 0.608 -0.000 0.000 0.257
0.487 0.171 -0.000 0.000 0.560 0.000 -0.000 0.135
-0.000 -0.000 1.996 0.000 0.000 0.194 0.000 0.000
0.000 0.000 0.000 1.996 0.000 0.000 0.194 -0.000
0.608 0.560 0.000 -0.000 2.624 0.000 -0.000 0.537
-0.000 0.000 0.194 0.000 0.000 0.023 0.000 0.000
0.000 0.000 0.000 0.194 -0.000 0.000 0.023 0.000
0.257 0.135 0.000 -0.000 0.537 0.000 0.000 0.118
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.19673 10.19673 10.19673
Ewald 222.71845 -230.69790 -230.69790 0.00000 -0.00000 -0.00000
Hartree 283.35025 184.28997 184.28943 0.00000 -0.00001 -0.00001
E(xc) -72.33128 -74.39950 -74.39927 0.00000 -0.00000 -0.00000
Local -685.32725 -196.55569 -196.55490 -0.00004 0.00002 -0.00000
n-local -53.02957 -48.32760 -48.13077 0.00162 0.00986 -0.00224
augment 10.51434 13.02816 13.03041 0.00068 0.00017 0.00034
Kinetic 274.11816 340.56366 341.17846 0.00000 -0.07987 -0.00002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7901779 -1.4949958 -1.4949958 0.0000000 0.0000000 0.0000000
in kB -149.5233838 -22.8327644 -22.8327644 0.0000000 0.0000000 0.0000000
external PRESSURE = -65.0629709 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 104.90
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.253E+03 0.372E-04 0.249E-03 -.311E+03 0.249E-17 -.449E-15 0.616E+02 0.000E+00 0.000E+00 0.542E-03 0.327E-06 0.101E-06
-.253E+03 0.152E-03 0.278E-03 0.311E+03 -.208E-15 -.130E-15 -.616E+02 0.000E+00 0.000E+00 -.543E-03 -.332E-06 -.967E-07
-.443E-03 0.121E-04 0.543E-04 -.568E-13 -.454E-15 -.103E-15 0.000E+00 0.000E+00 0.000E+00 -.803E-06 0.110E-07 0.167E-07
-----------------------------------------------------------------------------------------------
-.873E-04 0.201E-03 0.582E-03 0.984E-18 -.659E-15 -.682E-15 0.000E+00 0.000E+00 0.000E+00 -.140E-05 0.677E-08 0.215E-07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.08276 2.10817 2.04000 3.547894 0.000000 0.000000
4.51749 2.10817 2.04000 -3.547894 0.000000 -0.000000
3.30013 2.10817 2.04000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000089 0.000201 0.000582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.7901742497 eV
energy without entropy= -22.8167605571 energy(sigma->0) = -22.79903635
d Force = 0.2144081E+00[ 0.173E+00, 0.256E+00] d Energy = 0.2156849E+00-0.128E-02
d Force =-0.1481493E+02[-0.152E+02,-0.145E+02] d Ewald =-0.1481217E+02-0.276E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1362681E+00 (-0.2515840E+01)
number of electron 15.9999988 magnetization
augmentation part 1.3367283 magnetization
free energy = -0.229264445282E+02 energy without entropy= -0.229532113260E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1529229E-01 (-0.5645210E-01)
number of electron 15.9999988 magnetization
augmentation part 1.3338574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
1.2252
free energy = -0.229417368175E+02 energy without entropy= -0.229684498240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.8932082E-02 (-0.1775354E-02)
number of electron 15.9999988 magnetization
augmentation part 1.3346672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
0.9331 2.0855
free energy = -0.229328047353E+02 energy without entropy= -0.229594946770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2946431E-03 (-0.6832399E-03)
number of electron 15.9999988 magnetization
augmentation part 1.3322979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.2195 0.9497 1.2424
free energy = -0.229325100922E+02 energy without entropy= -0.229591824925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8552236E-04 (-0.3658999E-04)
number of electron 15.9999988 magnetization
augmentation part 1.3319667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
2.3693 0.9393 1.2548 1.2548
free energy = -0.229324245698E+02 energy without entropy= -0.229591011669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.1287794E-04 (-0.1422346E-05)
number of electron 15.9999988 magnetization
augmentation part 1.3321302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.5283 1.7188 1.0032 1.0032 1.3400
free energy = -0.229324116919E+02 energy without entropy= -0.229590894812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2504572E-05 (-0.5857497E-06)
number of electron 15.9999988 magnetization
augmentation part 1.3321302 magnetization
free energy = -0.229324091873E+02 energy without entropy= -0.229590874045E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991
(the norm of the test charge is 1.0000)
1 -80.7709 2 -80.7711 3 -61.6999
E-fermi : -6.8702 XC(G=0): -4.6685 alpha+bet : -2.3830
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2976 2.00000
2 -26.2689 2.00000
3 -11.7583 2.00000
4 -10.6265 2.00000
5 -10.6263 2.00000
6 -10.5537 2.00000
7 -6.9949 1.86060
8 -6.9946 1.85931
9 -0.5325 0.00000
10 1.6892 0.00000
11 1.6894 0.00000
12 3.4182 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -27.2969 2.00000
2 -26.2703 2.00000
3 -11.7184 2.00000
4 -10.6253 2.00000
5 -10.6251 2.00000
6 -10.6038 2.00000
7 -7.0032 1.89395
8 -7.0029 1.89278
9 -0.2374 0.00000
10 1.7147 0.00000
11 1.7149 0.00000
12 1.9764 0.00000
k-point 3 : 0.0000 0.2500 0.0000
band No. band energies occupation
1 -27.2910 2.00000
2 -26.2652 2.00000
3 -11.7442 2.00000
4 -10.7632 2.00000
5 -10.6127 2.00000
6 -10.5418 2.00000
7 -7.0912 2.06575
8 -6.9847 1.81439
9 0.1963 0.00000
10 1.4158 0.00000
11 1.7055 0.00000
12 4.0367 0.00000
k-point 4 : 0.5000 0.2500 0.0000
band No. band energies occupation
1 -27.2900 2.00000
2 -26.2656 2.00000
3 -11.7058 2.00000
4 -10.7598 2.00000
5 -10.6113 2.00000
6 -10.5882 2.00000
7 -7.0989 2.06865
8 -6.9902 1.83988
9 0.4763 0.00000
10 1.5691 0.00000
11 1.7341 0.00000
12 2.5464 0.00000
k-point 5 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -27.2840 2.00000
2 -26.2618 2.00000
3 -11.7305 2.00000
4 -10.8925 2.00000
5 -10.6006 2.00000
6 -10.5267 2.00000
7 -7.1842 2.04893
8 -6.9751 1.76622
9 1.1838 0.00000
10 1.6522 0.00000
11 1.7242 0.00000
12 2.7775 0.00000
k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -27.2842 2.00000
2 -26.2622 2.00000
3 -11.6952 2.00000
4 -10.8922 2.00000
5 -10.6003 2.00000
6 -10.5709 2.00000
7 -7.1979 2.04262
8 -6.9787 1.78517
9 1.2520 0.00000
10 1.7531 0.00000
11 1.9280 0.00000
12 3.5164 0.00000
k-point 7 : 0.0000 0.2500 0.2500
band No. band energies occupation
1 -27.2848 2.00000
2 -26.2630 2.00000
3 -11.7314 2.00000
4 -10.7535 2.00000
5 -10.7402 2.00000
6 -10.5274 2.00000
7 -7.0849 2.06229
8 -7.0754 2.05522
9 0.8739 0.00000
10 1.4726 0.00000
11 1.5030 0.00000
12 4.6265 0.00000
k-point 8 : 0.5000 0.2500 0.2500
band No. band energies occupation
1 -27.2840 2.00000
2 -26.2628 2.00000
3 -11.6948 2.00000
4 -10.7506 2.00000
5 -10.7373 2.00000
6 -10.5745 2.00000
7 -7.0913 2.06580
8 -7.0825 2.06075
9 1.0505 0.00000
10 1.5482 0.00000
11 1.7891 0.00000
12 3.0966 0.00000
k-point 9 : 0.0000 0.5000 0.2500
band No. band energies occupation
1 -27.2770 2.00000
2 -26.2588 2.00000
3 -11.7175 2.00000
4 -10.8701 2.00000
5 -10.7269 2.00000
6 -10.5125 2.00000
7 -7.1669 2.05676
8 -7.0655 2.04502
9 1.2531 0.00000
10 1.4985 0.00000
11 2.4995 0.00000
12 3.0678 0.00000
k-point 10 : 0.5000 0.5000 0.2500
band No. band energies occupation
1 -27.2775 2.00000
2 -26.2596 2.00000
3 -11.6836 2.00000
4 -10.8690 2.00000
5 -10.7263 2.00000
6 -10.5581 2.00000
7 -7.1795 2.05110
8 -7.0746 2.05454
9 1.3196 0.00000
10 1.5269 0.00000
11 2.8517 0.00000
12 3.6340 0.00000
k-point 11 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -27.2710 2.00000
2 -26.2549 2.00000
3 -11.7056 2.00000
4 -10.8494 2.00000
5 -10.8492 2.00000
6 -10.4967 2.00000
7 -7.1499 2.06367
8 -7.1497 2.06375
9 1.3294 0.00000
10 1.3296 0.00000
11 3.5340 0.00000
12 3.8922 0.00000
k-point 12 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -27.2699 2.00000
2 -26.2552 2.00000
3 -11.6725 2.00000
4 -10.8431 2.00000
5 -10.8430 2.00000
6 -10.5458 2.00000
7 -7.1601 2.05968
8 -7.1599 2.05977
9 1.3940 0.00000
10 1.3943 0.00000
11 3.7888 0.00000
12 4.1713 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
13.807 -16.927 -0.000 -0.000 -0.162 0.000 0.000 0.204
-16.927 20.784 0.000 0.000 0.206 -0.000 -0.000 -0.260
-0.000 0.000 -10.463 0.000 -0.000 12.965 -0.000 0.000
-0.000 0.000 0.000 -10.463 -0.000 -0.000 12.965 0.000
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total augmentation occupancy for first ion, spin component: 1
2.980 0.556 0.000 0.000 0.699 0.000 0.000 0.291
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0.000 0.000 2.046 0.000 0.000 0.214 0.000 0.000
0.000 0.000 0.000 2.046 0.000 0.000 0.214 -0.000
0.699 0.601 0.000 0.000 2.776 0.000 0.000 0.571
-0.000 0.000 0.214 0.000 0.000 0.028 0.000 -0.000
0.000 0.000 0.000 0.214 0.000 0.000 0.028 -0.000
0.291 0.147 0.000 0.000 0.571 -0.000 0.000 0.127
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.19673 10.19673 10.19673
Ewald 242.30818 -224.85357 -224.85357 0.00000 -0.00000 0.00000
Hartree 284.52239 197.64129 197.64076 -0.00000 -0.00001 0.00001
E(xc) -73.04542 -75.15575 -75.15554 -0.00000 -0.00000 0.00000
Local -698.31389 -217.32370 -217.32293 0.00003 0.00002 -0.00001
n-local -55.12531 -49.16225 -48.92331 0.00029 0.00773 -0.00265
augment 10.51033 13.21640 13.21788 -0.00088 0.00022 -0.00025
Kinetic 279.68954 343.65173 344.05341 0.00005 -0.06842 -0.00002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7425531 -1.4678517 -1.4678517 0.0000000 0.0000000 0.0000000
in kB 11.3408610 -22.4181995 -22.4181995 0.0000000 0.0000000 0.0000000
external PRESSURE = -11.1651793 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 104.90
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.275E+03 0.972E-04 0.223E-03 -.341E+03 -.289E-15 -.380E-15 0.651E+02 0.000E+00 -.271E-19 0.272E-02 -.764E-07 0.222E-07
-.275E+03 0.253E-04 0.196E-03 0.341E+03 -.236E-15 -.519E-15 -.651E+02 0.000E+00 -.271E-19 -.271E-02 0.360E-06 0.894E-07
0.169E-03 -.717E-05 0.321E-05 0.171E-12 -.135E-15 0.217E-15 0.000E+00 0.000E+00 0.000E+00 0.487E-05 0.520E-07 0.439E-07
-----------------------------------------------------------------------------------------------
-.609E-03 0.115E-03 0.421E-03 0.984E-18 -.659E-15 -.682E-15 0.000E+00 0.000E+00 -.542E-19 0.140E-04 0.335E-06 0.155E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.13078 2.10817 2.04000 -0.834242 0.000000 0.000000
4.46948 2.10817 2.04000 0.834242 0.000000 0.000000
3.30013 2.10817 2.04000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000595 0.000116 0.000422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.9324091873 eV
energy without entropy= -22.9590874045 energy(sigma->0) = -22.94130193
d Force = 0.1302981E+00[-0.801E-01, 0.341E+00] d Energy = 0.1422349E+00-0.119E-01
d Force =-0.3130250E+02[-0.327E+02,-0.299E+02] d Ewald =-0.3127840E+02-0.241E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6546211E-02 (-0.9118825E-01)
number of electron 15.9999987 magnetization
augmentation part 1.3213511 magnetization
free energy = -0.229389579028E+02 energy without entropy= -0.229655884492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.2511769E-03 (-0.2111998E-02)
number of electron 15.9999987 magnetization
augmentation part 1.3226046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
1.1849
free energy = -0.229392090797E+02 energy without entropy= -0.229658653560E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3370664E-03 (-0.6138738E-04)
number of electron 15.9999987 magnetization
augmentation part 1.3221164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
0.9106 2.0686
free energy = -0.229388720133E+02 energy without entropy= -0.229655322845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1909203E-04 (-0.2377934E-04)
number of electron 15.9999987 magnetization
augmentation part 1.3225717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
2.3078 0.9002 1.2266
free energy = -0.229388529212E+02 energy without entropy= -0.229655169302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1536071E-05 (-0.9823886E-06)
number of electron 15.9999987 magnetization
augmentation part 1.3225717 magnetization
free energy = -0.229388544573E+02 energy without entropy= -0.229655180786E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991
(the norm of the test charge is 1.0000)
1 -80.7703 2 -80.7706 3 -61.7135
E-fermi : -6.8559 XC(G=0): -4.6811 alpha+bet : -2.3830
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1803 2.00000
2 -26.1512 2.00000
3 -11.8044 2.00000
4 -10.5500 2.00000
5 -10.5353 2.00000
6 -10.5351 2.00000
7 -6.9805 1.86006
8 -6.9802 1.85875
9 -0.5605 0.00000
10 1.5366 0.00000
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12 3.4222 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -26.1528 2.00000
3 -11.7638 2.00000
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6 -10.5338 2.00000
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10 1.5612 0.00000
11 1.5614 0.00000
12 1.9756 0.00000
k-point 3 : 0.0000 0.2500 0.0000
band No. band energies occupation
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2 -26.1476 2.00000
3 -11.7903 2.00000
4 -10.6743 2.00000
5 -10.5383 2.00000
6 -10.5214 2.00000
7 -7.0776 2.06607
8 -6.9703 1.81386
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k-point 4 : 0.5000 0.2500 0.0000
band No. band energies occupation
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2 -26.1480 2.00000
3 -11.7511 2.00000
4 -10.6708 2.00000
5 -10.5864 2.00000
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8 -6.9760 1.84024
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11 1.5804 0.00000
12 2.5471 0.00000
k-point 5 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -27.1664 2.00000
2 -26.1440 2.00000
3 -11.7765 2.00000
4 -10.8056 2.00000
5 -10.5236 2.00000
6 -10.5091 2.00000
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8 -6.9605 1.76477
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k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
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2 -26.1444 2.00000
3 -11.7404 2.00000
4 -10.8052 2.00000
5 -10.5694 2.00000
6 -10.5087 2.00000
7 -7.1853 2.04184
8 -6.9643 1.78465
9 1.1092 0.00000
10 1.5992 0.00000
11 1.8601 0.00000
12 3.5354 0.00000
k-point 7 : 0.0000 0.2500 0.2500
band No. band energies occupation
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2 -26.1453 2.00000
3 -11.7774 2.00000
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k-point 8 : 0.5000 0.2500 0.2500
band No. band energies occupation
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3 -11.7401 2.00000
4 -10.6614 2.00000
5 -10.6477 2.00000
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k-point 9 : 0.0000 0.5000 0.2500
band No. band energies occupation
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3 -11.7636 2.00000
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12 3.0807 0.00000
k-point 10 : 0.5000 0.5000 0.2500
band No. band energies occupation
1 -27.1599 2.00000
2 -26.1418 2.00000
3 -11.7288 2.00000
4 -10.7815 2.00000
5 -10.6366 2.00000
6 -10.5567 2.00000
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k-point 11 : 0.0000 0.5000 0.5000
band No. band energies occupation
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2 -26.1369 2.00000
3 -11.7515 2.00000
4 -10.7617 2.00000
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6 -10.4942 2.00000
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9 1.1831 0.00000
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11 3.5370 0.00000
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k-point 12 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -27.1522 2.00000
2 -26.1375 2.00000
3 -11.7178 2.00000
4 -10.7551 2.00000
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11 3.7931 0.00000
12 3.9870 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
13.807 -16.928 0.000 -0.000 -0.158 -0.000 0.000 0.199
-16.928 20.785 -0.000 0.000 0.201 0.000 -0.000 -0.254
0.000 -0.000 -10.466 0.000 -0.000 12.970 -0.000 0.000
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total augmentation occupancy for first ion, spin component: 1
2.953 0.542 0.000 0.000 0.682 0.000 0.000 0.285
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0.000 -0.000 2.036 0.000 0.000 0.210 0.000 0.000
0.000 0.000 0.000 2.036 0.000 0.000 0.210 0.000
0.682 0.594 0.000 0.000 2.748 0.000 0.000 0.565
0.000 0.000 0.210 0.000 0.000 0.027 0.000 -0.000
0.000 0.000 0.000 0.210 0.000 0.000 0.027 0.000
0.285 0.145 0.000 0.000 0.565 0.000 0.000 0.125
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.19673 10.19673 10.19673
Ewald 238.38924 -225.98299 -225.98299 0.00000 0.00000 0.00000
Hartree 284.27396 195.03359 195.03306 0.00001 -0.00001 0.00001
E(xc) -72.90346 -75.00605 -75.00583 0.00000 -0.00000 0.00000
Local -695.79292 -213.26363 -213.26286 0.00001 0.00002 -0.00002
n-local -54.73424 -49.00194 -48.77067 0.00006 0.00795 -0.00298
augment 10.53151 13.17791 13.17918 -0.00097 0.00025 -0.00036
Kinetic 278.57253 343.04561 343.48797 0.00005 -0.07070 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4666560 -1.4630987 -1.4630987 -0.0000000 0.0000000 0.0000000
in kB -22.3999376 -22.3456066 -22.3456066 -0.0000000 0.0000000 0.0000000
external PRESSURE = -22.3637169 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 104.90
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.271E+03 0.514E-04 0.207E-03 -.335E+03 -.210E-15 -.220E-15 0.644E+02 0.000E+00 0.000E+00 -.240E-02 0.171E-05 0.562E-06
-.271E+03 0.587E-04 0.208E-03 0.335E+03 -.446E-15 -.498E-15 -.644E+02 0.000E+00 0.000E+00 0.240E-02 -.118E-05 -.602E-06
0.157E-03 -.616E-05 0.164E-04 -.853E-13 -.332E-17 0.360E-16 0.000E+00 0.000E+00 0.000E+00 -.128E-07 0.108E-06 -.275E-07
-----------------------------------------------------------------------------------------------
-.664E-03 0.104E-03 0.432E-03 0.284E-13 -.659E-15 -.682E-15 0.000E+00 0.000E+00 0.000E+00 0.284E-05 0.638E-06 -.674E-07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.12164 2.10817 2.04000 0.120851 0.000000 0.000000
4.47862 2.10817 2.04000 -0.120851 0.000000 -0.000000
3.30013 2.10817 2.04000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000662 0.000105 0.000432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.9388544573 eV
energy without entropy= -22.9655180786 energy(sigma->0) = -22.94774233
d Force = 0.6521045E-02[-0.221E-02, 0.153E-01] d Energy = 0.6445270E-02 0.758E-04
d Force = 0.6177949E+01[ 0.612E+01, 0.623E+01] d Ewald = 0.6177771E+01 0.178E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1407733E-03 (-0.1454446E-02)
number of electron 15.9999987 magnetization
augmentation part 1.3239921 magnetization
free energy = -0.229389936945E+02 energy without entropy= -0.229656625669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.7583993E-05 (-0.3386412E-04)
number of electron 15.9999987 magnetization
augmentation part 1.3238586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
1.1824
free energy = -0.229390012785E+02 energy without entropy= -0.229656672613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5812734E-05 (-0.9022200E-06)
number of electron 15.9999987 magnetization
augmentation part 1.3238586 magnetization
free energy = -0.229389954658E+02 energy without entropy= -0.229656609439E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991
(the norm of the test charge is 1.0000)
1 -80.7707 2 -80.7709 3 -61.7147
E-fermi : -6.8579 XC(G=0): -4.6802 alpha+bet : -2.3830
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1959 2.00000
2 -26.1669 2.00000
3 -11.7987 2.00000
4 -10.5508 2.00000
5 -10.5472 2.00000
6 -10.5470 2.00000
7 -6.9825 1.86013
8 -6.9822 1.85882
9 -0.5570 0.00000
10 1.5552 0.00000
11 1.5554 0.00000
12 3.4201 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -26.1685 2.00000
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4 -10.6023 2.00000
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12 1.9742 0.00000
k-point 3 : 0.0000 0.2500 0.0000
band No. band energies occupation
1 -27.1892 2.00000
2 -26.1632 2.00000
3 -11.7846 2.00000
4 -10.6859 2.00000
5 -10.5390 2.00000
6 -10.5333 2.00000
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k-point 4 : 0.5000 0.2500 0.0000
band No. band energies occupation
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k-point 5 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -11.7709 2.00000
4 -10.8169 2.00000
5 -10.5242 2.00000
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k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -11.7348 2.00000
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11 1.8688 0.00000
12 3.5332 0.00000
k-point 7 : 0.0000 0.2500 0.2500
band No. band energies occupation
1 -27.1829 2.00000
2 -26.1610 2.00000
3 -11.7717 2.00000
4 -10.6760 2.00000
5 -10.6624 2.00000
6 -10.5250 2.00000
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k-point 8 : 0.5000 0.2500 0.2500
band No. band energies occupation
1 -27.1821 2.00000
2 -26.1608 2.00000
3 -11.7345 2.00000
4 -10.6730 2.00000
5 -10.6593 2.00000
6 -10.5734 2.00000
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12 3.0965 0.00000
k-point 9 : 0.0000 0.5000 0.2500
band No. band energies occupation
1 -27.1750 2.00000
2 -26.1566 2.00000
3 -11.7579 2.00000
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5 -10.6489 2.00000
6 -10.5102 2.00000
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k-point 10 : 0.5000 0.5000 0.2500
band No. band energies occupation
1 -27.1755 2.00000
2 -26.1575 2.00000
3 -11.7233 2.00000
4 -10.7928 2.00000
5 -10.6483 2.00000
6 -10.5572 2.00000
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k-point 11 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -27.1690 2.00000
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3 -11.7459 2.00000
4 -10.7731 2.00000
5 -10.7729 2.00000
6 -10.4948 2.00000
7 -7.1384 2.06338
8 -7.1382 2.06346
9 1.2010 0.00000
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11 3.5369 0.00000
12 3.7388 0.00000
k-point 12 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -27.1678 2.00000
2 -26.1531 2.00000
3 -11.7122 2.00000
4 -10.7665 2.00000
5 -10.7664 2.00000
6 -10.5449 2.00000
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9 1.2638 0.00000
10 1.2640 0.00000
11 3.7933 0.00000
12 4.0099 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
13.807 -16.928 0.000 -0.000 -0.159 -0.000 0.000 0.200
-16.928 20.785 -0.000 0.000 0.202 0.000 -0.000 -0.255
0.000 -0.000 -10.466 0.000 -0.000 12.970 -0.000 0.000
-0.000 0.000 0.000 -10.466 -0.000 -0.000 12.969 0.000
-0.159 0.202 -0.000 -0.000 -10.661 0.000 0.000 13.229
-0.000 0.000 12.970 -0.000 0.000 -16.000 0.000 -0.000
0.000 -0.000 -0.000 12.969 0.000 0.000 -16.000 -0.000
0.200 -0.255 0.000 0.000 13.229 -0.000 -0.000 -16.347
total augmentation occupancy for first ion, spin component: 1
2.957 0.544 0.000 0.000 0.684 -0.000 0.000 0.286
0.544 0.188 -0.000 0.000 0.594 -0.000 -0.000 0.145
0.000 -0.000 2.037 0.000 0.000 0.211 0.000 0.000
0.000 0.000 0.000 2.037 0.000 0.000 0.211 -0.000
0.684 0.594 0.000 0.000 2.752 0.000 0.000 0.566
-0.000 0.000 0.211 0.000 0.000 0.027 0.000 0.000
0.000 -0.000 0.000 0.211 0.000 0.000 0.027 0.000
0.286 0.145 0.000 -0.000 0.566 0.000 0.000 0.126
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.19673 10.19673 10.19673
Ewald 238.87999 -225.84050 -225.84050 -0.00000 -0.00000 -0.00000
Hartree 284.31153 195.36187 195.36135 0.00001 -0.00001 0.00001
E(xc) -72.92110 -75.02473 -75.02452 0.00000 -0.00000 0.00000
Local -696.12232 -213.77208 -213.77130 0.00002 0.00002 -0.00002
n-local -54.78368 -49.02256 -48.79005 -0.00001 0.00798 -0.00307
augment 10.52909 13.18253 13.18376 -0.00096 0.00025 -0.00035
Kinetic 278.71155 343.12763 343.56428 0.00005 -0.07036 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1982058 -1.4556858 -1.4556858 0.0000000 0.0000000 -0.0000000
in kB -18.2999521 -22.2323921 -22.2323921 0.0000000 0.0000000 -0.0000000
external PRESSURE = -20.9215787 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 104.90
direct lattice vectors reciprocal lattice vectors
6.556500000 0.000000000 0.000000000 0.152520400 0.000000000 0.000000000
0.000000000 4.000000000 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 4.000000000 0.000000000 0.000000000 0.250000000
length of vectors
6.556500000 4.000000000 4.000000000 0.152520400 0.250000000 0.250000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.271E+03 0.567E-04 0.209E-03 -.336E+03 -.232E-15 -.339E-15 0.645E+02 0.000E+00 0.000E+00 -.163E-01 -.799E-06 -.337E-06
-.271E+03 0.537E-04 0.206E-03 0.336E+03 -.181E-15 -.546E-15 -.645E+02 0.000E+00 0.000E+00 0.163E-01 0.878E-06 0.333E-06
0.163E-03 -.676E-05 0.145E-04 0.984E-18 -.246E-15 0.203E-15 0.000E+00 0.000E+00 0.000E+00 0.634E-06 0.224E-07 0.248E-07
-----------------------------------------------------------------------------------------------
-.662E-03 0.104E-03 0.430E-03 0.984E-18 -.659E-15 -.682E-15 -.142E-13 0.000E+00 0.000E+00 0.209E-05 0.101E-06 0.203E-07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.12279 2.10817 2.04000 0.004764 0.000000 0.000000
4.47746 2.10817 2.04000 -0.004764 0.000000 -0.000000
3.30013 2.10817 2.04000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000660 0.000104 0.000430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.9389954658 eV
energy without entropy= -22.9656609439 energy(sigma->0) = -22.94788396
d Force = 0.1452911E-03[ 0.110E-04, 0.280E-03] d Energy = 0.1410085E-03 0.428E-05
d Force =-0.7757302E+00[-0.777E+00,-0.775E+00] d Ewald =-0.7757298E+00-0.356E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 3.1 %
volume of typ 2: 1.8 %
total charge
# of ion s p d tot
------------------------------------------
1 1.291 2.865 0.029 4.184
2 1.291 2.865 0.029 4.184
3 0.737 1.508 0.122 2.366
--------------------------------------------------
tot 3.32 7.24 0.18 10.73
total amount of memory used by VASP MPI-rank0 34425. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 329. kBytes
fftplans : 954. kBytes
grid : 2007. kBytes
one-center: 9. kBytes
wavefun : 1126. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 11.937
User time (sec): 7.817
System time (sec): 4.120
Elapsed time (sec): 12.566
Maximum memory used (kb): 592136.
Average memory used (kb): N/A
Minor page faults: 79584
Major page faults: 12
Voluntary context switches: 3095