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 2025.11.30 15:23:03
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 = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
POTCAR: PAW_PBE F 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.387 0.422 0.544- 6 1.35 10 1.36 5 1.36 2 1.54
2 0.436 0.568 0.435- 11 1.12 4 1.38 1 1.54 3 1.54
3 0.572 0.545 0.347- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.340 0.604 0.315- 2 1.38
5 0.266 0.462 0.610- 1 1.36
6 0.373 0.279 0.455- 1 1.35
7 0.603 0.687 0.262- 3 1.36
8 0.670 0.517 0.461- 3 1.36
9 0.570 0.416 0.237- 3 1.35
10 0.474 0.394 0.671- 1 1.36
11 0.446 0.679 0.518- 2 1.12
12 0.486 0.879 0.548-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 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 1 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 .
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 1 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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.387094330 0.421862140 0.543684890
0.435936220 0.568205480 0.434539130
0.571963240 0.544838810 0.346960480
0.339964770 0.603506570 0.315067370
0.266468970 0.462092410 0.610205340
0.373345570 0.278989500 0.454774330
0.602732170 0.686835110 0.262203130
0.669785170 0.517224660 0.461195900
0.569962670 0.416470830 0.237067210
0.473607740 0.394337360 0.671379890
0.446333520 0.679189740 0.518405480
0.485531250 0.879102940 0.547995760
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 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 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
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
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
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. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 8
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38709433 0.42186214 0.54368489
0.43593622 0.56820548 0.43453913
0.57196324 0.54483881 0.34696048
0.33996477 0.60350657 0.31506737
0.26646897 0.46209241 0.61020534
0.37334557 0.27898950 0.45477433
0.60273217 0.68683511 0.26220313
0.66978517 0.51722466 0.46119590
0.56996267 0.41647083 0.23706721
0.47360774 0.39433736 0.67137989
0.44633352 0.67918974 0.51840548
0.48553125 0.87910294 0.54799576
position of ions in cartesian coordinates (Angst):
3.87094330 3.37489712 4.34947912
4.35936220 4.54564384 3.47631304
5.71963240 4.35871048 2.77568384
3.39964770 4.82805256 2.52053896
2.66468970 3.69673928 4.88164272
3.73345570 2.23191600 3.63819464
6.02732170 5.49468088 2.09762504
6.69785170 4.13779728 3.68956720
5.69962670 3.33176664 1.89653768
4.73607740 3.15469888 5.37103912
4.46333520 5.43351792 4.14724384
4.85531250 7.03282352 4.38396608
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 65906. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 398 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.5963924E+03 (-0.2283046E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6018.28627260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.57626655
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00557582
eigenvalues EBANDS = -417.89225432
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.39244922 eV
energy without entropy = 596.39802505 energy(sigma->0) = 596.39430783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5614541E+03 (-0.5414796E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6018.28627260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.57626655
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01519944
eigenvalues EBANDS = -979.36709507
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.93838374 eV
energy without entropy = 34.92318430 energy(sigma->0) = 34.93331726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9558782E+02 (-0.9514482E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6018.28627260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.57626655
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05563034
eigenvalues EBANDS = -1074.88408396
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.64943493 eV
energy without entropy = -60.59380460 energy(sigma->0) = -60.63089149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1692065E+01 (-0.1686113E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6018.28627260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.57626655
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05533507
eigenvalues EBANDS = -1076.57644410
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34149980 eV
energy without entropy = -62.28616473 energy(sigma->0) = -62.32305478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4285714E-01 (-0.4283967E-01)
number of electron 63.0000128 magnetization
augmentation part 9.5849096 magnetization
Broyden mixing:
rms(total) = 0.13278E+01 rms(broyden)= 0.13218E+01
rms(prec ) = 0.15767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6018.28627260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.57626655
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05533116
eigenvalues EBANDS = -1076.61930515
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38435694 eV
energy without entropy = -62.32902579 energy(sigma->0) = -62.36591322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2763357E+01 (-0.1005917E+01)
number of electron 63.0000121 magnetization
augmentation part 9.1264374 magnetization
Broyden mixing:
rms(total) = 0.67751E+00 rms(broyden)= 0.67647E+00
rms(prec ) = 0.73885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
1.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6068.40540900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.32053160
PAW double counting = 4693.75854644 -4732.84769023
entropy T*S EENTRO = -0.05486715
eigenvalues EBANDS = -1025.82942607
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62100013 eV
energy without entropy = -59.56613298 energy(sigma->0) = -59.60271108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1598082E+00 (-0.9413838E-01)
number of electron 63.0000121 magnetization
augmentation part 9.1264571 magnetization
Broyden mixing:
rms(total) = 0.31684E+00 rms(broyden)= 0.31679E+00
rms(prec ) = 0.34672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
1.0767 2.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6077.09784191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.99745446
PAW double counting = 5156.07775901 -5194.28689950
entropy T*S EENTRO = -0.05474108
eigenvalues EBANDS = -1018.53423718
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46119193 eV
energy without entropy = -59.40645084 energy(sigma->0) = -59.44294490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4480141E-03 (-0.1248806E-01)
number of electron 63.0000122 magnetization
augmentation part 9.1401134 magnetization
Broyden mixing:
rms(total) = 0.61179E-01 rms(broyden)= 0.61142E-01
rms(prec ) = 0.71800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.4284 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6081.52792662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.43764123
PAW double counting = 5557.74706355 -5595.35502799
entropy T*S EENTRO = -0.05469959
eigenvalues EBANDS = -1015.14600481
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46163994 eV
energy without entropy = -59.40694035 energy(sigma->0) = -59.44340674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2325783E-02 (-0.1972344E-02)
number of electron 63.0000122 magnetization
augmentation part 9.1266735 magnetization
Broyden mixing:
rms(total) = 0.21107E-01 rms(broyden)= 0.21082E-01
rms(prec ) = 0.25340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.4035 1.7725 0.9967 0.9967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.84450627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64356927
PAW double counting = 5650.22049601 -5687.76743768
entropy T*S EENTRO = -0.05469228
eigenvalues EBANDS = -1013.09870905
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46396572 eV
energy without entropy = -59.40927344 energy(sigma->0) = -59.44573496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2583715E-03 (-0.2619733E-03)
number of electron 63.0000122 magnetization
augmentation part 9.1289672 magnetization
Broyden mixing:
rms(total) = 0.73063E-02 rms(broyden)= 0.73014E-02
rms(prec ) = 0.10077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.4622 1.0336 1.0336 1.6588 1.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.36993858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62308785
PAW double counting = 5655.53545593 -5693.05169133
entropy T*S EENTRO = -0.05470506
eigenvalues EBANDS = -1013.58374719
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46422409 eV
energy without entropy = -59.40951904 energy(sigma->0) = -59.44598908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3613366E-03 (-0.2874969E-04)
number of electron 63.0000122 magnetization
augmentation part 9.1297415 magnetization
Broyden mixing:
rms(total) = 0.25325E-02 rms(broyden)= 0.25313E-02
rms(prec ) = 0.47547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
2.4783 2.2233 1.0305 1.0305 1.4001 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.29098966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61933927
PAW double counting = 5656.86135544 -5694.37807800
entropy T*S EENTRO = -0.05470392
eigenvalues EBANDS = -1013.65882284
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46458543 eV
energy without entropy = -59.40988151 energy(sigma->0) = -59.44635079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3375725E-03 (-0.7333007E-05)
number of electron 63.0000122 magnetization
augmentation part 9.1297225 magnetization
Broyden mixing:
rms(total) = 0.11697E-02 rms(broyden)= 0.11687E-02
rms(prec ) = 0.26187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.6220 2.2837 1.4578 1.4578 0.9530 1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.26881722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61971510
PAW double counting = 5656.14203035 -5693.66259749
entropy T*S EENTRO = -0.05470484
eigenvalues EBANDS = -1013.67786318
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46492300 eV
energy without entropy = -59.41021816 energy(sigma->0) = -59.44668806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2432388E-03 (-0.3142781E-05)
number of electron 63.0000122 magnetization
augmentation part 9.1294123 magnetization
Broyden mixing:
rms(total) = 0.73138E-03 rms(broyden)= 0.73055E-03
rms(prec ) = 0.15818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5957
2.8411 2.4167 1.9668 1.0030 1.0030 1.1417 1.1966 1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.27213228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62132637
PAW double counting = 5655.91887797 -5693.44070025
entropy T*S EENTRO = -0.05470509
eigenvalues EBANDS = -1013.67514724
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46516624 eV
energy without entropy = -59.41046115 energy(sigma->0) = -59.44693121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1615769E-03 (-0.1600901E-05)
number of electron 63.0000122 magnetization
augmentation part 9.1295263 magnetization
Broyden mixing:
rms(total) = 0.39154E-03 rms(broyden)= 0.39132E-03
rms(prec ) = 0.81822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
3.3674 2.4862 2.1411 1.3068 1.3068 1.0142 1.0142 1.0834 1.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.23852302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61970373
PAW double counting = 5655.40500315 -5692.92603120
entropy T*S EENTRO = -0.05470476
eigenvalues EBANDS = -1013.70809000
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46532782 eV
energy without entropy = -59.41062306 energy(sigma->0) = -59.44709290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.7004434E-04 (-0.6944809E-06)
number of electron 63.0000122 magnetization
augmentation part 9.1295080 magnetization
Broyden mixing:
rms(total) = 0.26861E-03 rms(broyden)= 0.26853E-03
rms(prec ) = 0.49737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7720
4.2900 2.6086 2.3090 1.9070 1.2282 1.2282 1.1497 0.9539 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.21985523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61924981
PAW double counting = 5655.41310042 -5692.93357573
entropy T*S EENTRO = -0.05470479
eigenvalues EBANDS = -1013.72692662
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46539786 eV
energy without entropy = -59.41069308 energy(sigma->0) = -59.44716294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4566193E-04 (-0.5034967E-06)
number of electron 63.0000122 magnetization
augmentation part 9.1294554 magnetization
Broyden mixing:
rms(total) = 0.14209E-03 rms(broyden)= 0.14190E-03
rms(prec ) = 0.25488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7914
4.9478 2.7774 2.4195 2.0123 1.1792 1.1792 1.0218 1.0117 1.0117 1.0726
1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.20133461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61891299
PAW double counting = 5655.57437049 -5693.09437925
entropy T*S EENTRO = -0.05470483
eigenvalues EBANDS = -1013.74562259
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46544353 eV
energy without entropy = -59.41073869 energy(sigma->0) = -59.44720858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1016392E-04 (-0.1091091E-06)
number of electron 63.0000122 magnetization
augmentation part 9.1294661 magnetization
Broyden mixing:
rms(total) = 0.10257E-03 rms(broyden)= 0.10254E-03
rms(prec ) = 0.18006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
5.5196 2.8446 2.4498 2.0537 1.5456 1.5456 1.1730 1.1730 0.9978 0.9978
1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.19244628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61866463
PAW double counting = 5655.60129184 -5693.12121161
entropy T*S EENTRO = -0.05470478
eigenvalues EBANDS = -1013.75436176
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46545369 eV
energy without entropy = -59.41074891 energy(sigma->0) = -59.44721876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1041718E-04 (-0.1352929E-06)
number of electron 63.0000122 magnetization
augmentation part 9.1295023 magnetization
Broyden mixing:
rms(total) = 0.91037E-04 rms(broyden)= 0.90943E-04
rms(prec ) = 0.13150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
5.7426 3.0710 2.5504 2.1051 2.1051 1.1094 1.1094 1.2855 0.9950 1.0645
1.0645 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.18075149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61842581
PAW double counting = 5655.56519314 -5693.08526561
entropy T*S EENTRO = -0.05470475
eigenvalues EBANDS = -1013.76567548
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46546411 eV
energy without entropy = -59.41075935 energy(sigma->0) = -59.44722919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4234536E-05 (-0.3814733E-07)
number of electron 63.0000122 magnetization
augmentation part 9.1295023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.11734484
-Hartree energ DENC = -6083.17797437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61851239
PAW double counting = 5655.56828728 -5693.08851656
entropy T*S EENTRO = -0.05470480
eigenvalues EBANDS = -1013.76838656
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46546834 eV
energy without entropy = -59.41076354 energy(sigma->0) = -59.44723341
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -64.4695 2 -61.5634 3 -64.4442 4 -85.8544 5 -86.2145
6 -86.2794 7 -86.1929 8 -86.2710 9 -86.2429 10 -86.2918
11 -42.9486 12 -41.3523
E-fermi : -5.4605 XC(G=0): -2.7183 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6939 2.00000
2 -32.5457 2.00000
3 -30.5937 2.00000
4 -30.4090 2.00000
5 -30.3492 2.00000
6 -30.3045 2.00000
7 -30.2804 2.00000
8 -19.8739 2.00000
9 -17.3250 2.00000
10 -16.0111 2.00000
11 -14.5155 2.00000
12 -14.5059 2.00000
13 -14.3849 2.00000
14 -14.0665 2.00000
15 -13.7519 2.00000
16 -13.2208 2.00000
17 -12.3761 2.00000
18 -10.7976 2.00000
19 -10.7738 2.00000
20 -10.6727 2.00000
21 -10.5862 2.00000
22 -10.1963 2.00000
23 -10.1411 2.00000
24 -9.9202 2.00000
25 -9.7741 2.00000
26 -9.6003 2.00000
27 -9.4450 2.00000
28 -9.2232 2.00000
29 -9.1017 2.00000
30 -8.5146 2.00000
31 -8.1942 2.00000
32 -5.4816 1.17689
33 -0.0587 0.00000
34 0.3659 0.00000
35 1.3167 0.00000
36 1.7430 0.00000
37 1.8020 0.00000
38 1.9576 0.00000
39 2.3738 0.00000
40 2.7179 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6938 2.00000
2 -32.5453 2.00000
3 -30.5933 2.00000
4 -30.4080 2.00000
5 -30.3489 2.00000
6 -30.3033 2.00000
7 -30.2799 2.00000
8 -19.8738 2.00000
9 -17.3249 2.00000
10 -16.0106 2.00000
11 -14.5151 2.00000
12 -14.5051 2.00000
13 -14.3847 2.00000
14 -14.0663 2.00000
15 -13.7512 2.00000
16 -13.2206 2.00000
17 -12.3754 2.00000
18 -10.7978 2.00000
19 -10.7736 2.00000
20 -10.6717 2.00000
21 -10.5855 2.00000
22 -10.1962 2.00000
23 -10.1403 2.00000
24 -9.9197 2.00000
25 -9.7735 2.00000
26 -9.5996 2.00000
27 -9.4444 2.00000
28 -9.2222 2.00000
29 -9.1010 2.00000
30 -8.5142 2.00000
31 -8.1931 2.00000
32 -5.4813 1.17470
33 -0.0894 0.00000
34 0.6160 0.00000
35 0.8455 0.00000
36 1.6550 0.00000
37 1.8265 0.00000
38 2.3868 0.00000
39 2.6598 0.00000
40 2.7420 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6934 2.00000
2 -32.5451 2.00000
3 -30.5932 2.00000
4 -30.4081 2.00000
5 -30.3489 2.00000
6 -30.3037 2.00000
7 -30.2798 2.00000
8 -19.8740 2.00000
9 -17.3247 2.00000
10 -16.0098 2.00000
11 -14.5154 2.00000
12 -14.5040 2.00000
13 -14.3843 2.00000
14 -14.0667 2.00000
15 -13.7514 2.00000
16 -13.2201 2.00000
17 -12.3781 2.00000
18 -10.7986 2.00000
19 -10.7754 2.00000
20 -10.6715 2.00000
21 -10.5858 2.00000
22 -10.1953 2.00000
23 -10.1410 2.00000
24 -9.9195 2.00000
25 -9.7742 2.00000
26 -9.5995 2.00000
27 -9.4437 2.00000
28 -9.2243 2.00000
29 -9.1004 2.00000
30 -8.5254 2.00000
31 -8.1930 2.00000
32 -5.4405 0.83167
33 -0.0029 0.00000
34 0.6184 0.00000
35 1.0696 0.00000
36 1.4796 0.00000
37 1.8650 0.00000
38 2.1672 0.00000
39 2.2567 0.00000
40 2.4305 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6931 2.00000
2 -32.5453 2.00000
3 -30.5933 2.00000
4 -30.4086 2.00000
5 -30.3485 2.00000
6 -30.3039 2.00000
7 -30.2798 2.00000
8 -19.8735 2.00000
9 -17.3255 2.00000
10 -16.0097 2.00000
11 -14.5163 2.00000
12 -14.5062 2.00000
13 -14.3844 2.00000
14 -14.0650 2.00000
15 -13.7519 2.00000
16 -13.2201 2.00000
17 -12.3762 2.00000
18 -10.8003 2.00000
19 -10.7716 2.00000
20 -10.6717 2.00000
21 -10.5826 2.00000
22 -10.1964 2.00000
23 -10.1395 2.00000
24 -9.9204 2.00000
25 -9.7738 2.00000
26 -9.5988 2.00000
27 -9.4446 2.00000
28 -9.2236 2.00000
29 -9.1001 2.00000
30 -8.5145 2.00000
31 -8.1940 2.00000
32 -5.4799 1.16340
33 -0.1196 0.00000
34 0.8587 0.00000
35 0.9944 0.00000
36 1.4587 0.00000
37 2.0066 0.00000
38 2.0693 0.00000
39 2.3316 0.00000
40 2.4390 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6939 2.00000
2 -32.5453 2.00000
3 -30.5943 2.00000
4 -30.4082 2.00000
5 -30.3493 2.00000
6 -30.3042 2.00000
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8 -19.8740 2.00000
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13 -14.3845 2.00000
14 -14.0671 2.00000
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19 -10.7759 2.00000
20 -10.6718 2.00000
21 -10.5864 2.00000
22 -10.1958 2.00000
23 -10.1418 2.00000
24 -9.9203 2.00000
25 -9.7749 2.00000
26 -9.5995 2.00000
27 -9.4443 2.00000
28 -9.2245 2.00000
29 -9.1012 2.00000
30 -8.5256 2.00000
31 -8.1930 2.00000
32 -5.4408 0.83363
33 -0.0300 0.00000
34 0.7832 0.00000
35 1.1984 0.00000
36 1.3206 0.00000
37 1.4413 0.00000
38 1.9424 0.00000
39 2.2538 0.00000
40 2.4885 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6935 2.00000
2 -32.5460 2.00000
3 -30.5934 2.00000
4 -30.4090 2.00000
5 -30.3492 2.00000
6 -30.3041 2.00000
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10 -16.0100 2.00000
11 -14.5164 2.00000
12 -14.5065 2.00000
13 -14.3850 2.00000
14 -14.0654 2.00000
15 -13.7522 2.00000
16 -13.2205 2.00000
17 -12.3762 2.00000
18 -10.8015 2.00000
19 -10.7720 2.00000
20 -10.6718 2.00000
21 -10.5826 2.00000
22 -10.1975 2.00000
23 -10.1401 2.00000
24 -9.9209 2.00000
25 -9.7742 2.00000
26 -9.5995 2.00000
27 -9.4452 2.00000
28 -9.2243 2.00000
29 -9.1009 2.00000
30 -8.5152 2.00000
31 -8.1941 2.00000
32 -5.4801 1.16510
33 -0.1282 0.00000
34 0.8859 0.00000
35 1.3031 0.00000
36 1.4044 0.00000
37 1.4654 0.00000
38 1.7147 0.00000
39 2.3064 0.00000
40 2.7018 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6946 2.00000
2 -32.5463 2.00000
3 -30.5951 2.00000
4 -30.4094 2.00000
5 -30.3499 2.00000
6 -30.3058 2.00000
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12 -14.5054 2.00000
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22 -10.1974 2.00000
23 -10.1421 2.00000
24 -9.9223 2.00000
25 -9.7768 2.00000
26 -9.6004 2.00000
27 -9.4451 2.00000
28 -9.2269 2.00000
29 -9.1019 2.00000
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31 -8.1953 2.00000
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35 1.2873 0.00000
36 1.3565 0.00000
37 1.6690 0.00000
38 1.7967 0.00000
39 2.0990 0.00000
40 2.5699 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6938 2.00000
2 -32.5455 2.00000
3 -30.5936 2.00000
4 -30.4084 2.00000
5 -30.3485 2.00000
6 -30.3044 2.00000
7 -30.2800 2.00000
8 -19.8739 2.00000
9 -17.3257 2.00000
10 -16.0090 2.00000
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14 -14.0655 2.00000
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25 -9.7751 2.00000
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28 -9.2255 2.00000
29 -9.0999 2.00000
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31 -8.1934 2.00000
32 -5.4397 0.82462
33 -0.0532 0.00000
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35 1.4132 0.00000
36 1.4772 0.00000
37 1.6278 0.00000
38 1.7947 0.00000
39 1.9643 0.00000
40 2.1493 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
10.569 14.064 -0.006 0.005 -0.003 0.020 -0.016 0.009
14.064 18.713 -0.008 0.007 -0.004 0.026 -0.021 0.011
-0.006 -0.008 -4.693 -0.007 0.004 9.198 0.013 -0.007
0.005 0.007 -0.007 -4.695 -0.003 0.013 9.204 0.006
-0.003 -0.004 0.004 -0.003 -4.699 -0.007 0.006 9.211
0.020 0.026 9.198 0.013 -0.007 -20.190 -0.026 0.015
-0.016 -0.021 0.013 9.204 0.006 -0.026 -20.200 -0.013
0.009 0.011 -0.007 0.006 9.211 0.015 -0.013 -20.214
total augmentation occupancy for first ion, spin component: 1
7.599 -3.663 -0.183 0.148 -0.084 -0.051 0.041 -0.023
-3.663 2.005 0.215 -0.175 0.098 0.037 -0.030 0.017
-0.183 0.215 1.482 -0.085 0.050 0.134 0.009 -0.004
0.148 -0.175 -0.085 1.437 -0.039 0.009 0.136 0.004
-0.084 0.098 0.050 -0.039 1.387 -0.004 0.004 0.140
-0.051 0.037 0.134 0.009 -0.004 0.016 0.003 -0.001
0.041 -0.030 0.009 0.136 0.004 0.003 0.017 0.001
-0.023 0.017 -0.004 0.004 0.140 -0.001 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -78.98217 590.71779 1147.37835 147.13726 -321.83626 -199.19137
Hartree 1401.51342 2105.50874 2576.14508 151.44047 -291.52324 -257.44794
E(xc) -329.72384 -329.65565 -329.56887 -0.06074 0.13098 0.45488
Local -2195.46221 -3570.20900 -4585.93974 -306.11565 621.46475 485.95642
n-local -293.95358 -295.17652 -294.15288 -0.38048 -0.53259 1.03836
augment 123.88470 124.31812 122.70702 1.01620 -0.81364 -3.64331
Kinetic 1340.40943 1342.38803 1331.34058 6.87296 -6.50509 -26.87232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4811713 -8.2754138 -8.2573871 -0.0899835 0.3849179 0.2947230
in kB -21.2317818 -20.7166881 -20.6715599 -0.2252650 0.9636043 0.7378103
external PRESSURE = -20.8733433 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.494E+02 -.566E+01 -.388E+02 -.465E+02 0.124E+02 0.334E+02 -.294E+01 -.658E+01 0.539E+01 0.389E-03 -.134E-03 -.355E-05
0.163E+02 -.134E+03 -.756E+02 -.113E+02 0.134E+03 0.816E+02 -.513E+01 -.244E+00 -.620E+01 0.436E-03 -.272E-03 0.176E-03
-.491E+02 -.403E+02 0.129E+02 0.409E+02 0.411E+02 -.883E+01 0.804E+01 -.765E+00 -.399E+01 -.137E-03 -.236E-03 0.300E-04
0.404E+03 -.216E+03 0.292E+03 -.442E+03 0.227E+03 -.328E+03 0.373E+02 -.118E+02 0.365E+02 0.476E-03 -.161E-03 -.279E-03
0.521E+03 -.792E+02 -.257E+03 -.571E+03 0.916E+02 0.279E+03 0.496E+02 -.124E+02 -.220E+02 0.131E-02 -.216E-03 -.166E-03
0.173E+03 0.485E+03 0.167E+03 -.179E+03 -.533E+03 -.196E+03 0.611E+01 0.475E+02 0.293E+02 0.586E-03 0.421E-03 0.595E-04
-.230E+03 -.431E+03 0.273E+03 0.243E+03 0.477E+03 -.301E+03 -.132E+02 -.460E+02 0.281E+02 -.752E-03 -.599E-03 0.337E-03
-.513E+03 0.261E+02 -.264E+03 0.554E+03 -.352E+02 0.301E+03 -.409E+02 0.904E+01 -.368E+02 -.140E-02 0.445E-04 -.554E-03
-.147E+03 0.348E+03 0.391E+03 0.147E+03 -.390E+03 -.428E+03 0.454E+00 0.425E+02 0.370E+02 -.594E-03 0.231E-03 0.267E-03
-.227E+03 0.134E+03 -.446E+03 0.262E+03 -.143E+03 0.489E+03 -.350E+02 0.973E+01 -.424E+02 -.417E-03 0.166E-03 -.427E-03
0.242E+01 -.847E+02 -.558E+02 -.188E+01 0.894E+02 0.592E+02 -.438E+00 -.425E+01 -.326E+01 0.499E-04 -.142E-04 0.454E-05
-.373E+01 -.280E+02 -.189E+02 0.374E+01 0.281E+02 0.190E+02 -.654E-01 -.278E+00 -.219E-01 -.782E-05 -.145E-04 -.307E-04
-----------------------------------------------------------------------------------------------
-.379E+01 -.264E+02 -.216E+02 0.156E-12 0.462E-13 -.959E-13 0.379E+01 0.264E+02 0.216E+02 -.680E-04 -.785E-03 -.586E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87094 3.37490 4.34948 0.010843 0.125879 -0.056490
4.35936 4.54564 3.47631 -0.093832 -0.075678 -0.151061
5.71963 4.35871 2.77568 -0.106599 0.051678 0.052270
3.39965 4.82805 2.52054 0.115418 -0.113510 0.077787
2.66469 3.69674 4.88164 -0.014947 -0.056065 -0.017503
3.73346 2.23192 3.63819 -0.028740 -0.096709 0.035879
6.02732 5.49468 2.09763 -0.013496 -0.039268 -0.030683
6.69785 4.13780 3.68957 0.018834 -0.039941 -0.026630
5.69963 3.33177 1.89654 0.065492 -0.043126 -0.047242
4.73608 3.15470 5.37104 0.001424 -0.055767 -0.005039
4.46334 5.43352 4.14724 0.100768 0.476430 0.132802
4.85531 7.03282 4.38397 -0.055167 -0.133923 0.035909
-----------------------------------------------------------------------------------
total drift: -0.004912 -0.015468 -0.001702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4654683412 eV
energy without entropy= -59.4107635450 energy(sigma->0) = -59.44723341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %