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 2025.11.29 15:02:23
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 0.385 0.429 0.533- 10 1.36 5 1.36 6 1.38 2 1.49
2 0.442 0.526 0.391- 4 1.34 3 1.49 1 1.49
3 0.582 0.521 0.328- 8 1.36 7 1.36 9 1.38 2 1.49
4 0.353 0.579 0.278- 2 1.34
5 0.262 0.488 0.575- 1 1.36
6 0.369 0.262 0.491- 1 1.38
7 0.618 0.669 0.258- 3 1.36
8 0.670 0.484 0.452- 3 1.36
9 0.597 0.401 0.205- 3 1.38
10 0.465 0.434 0.670- 1 1.36
11 0.472 0.823 0.564- 12 0.76
12 0.432 0.903 0.574- 11 0.76
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 .
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)
0.385103680 0.428646050 0.532948480
0.442222810 0.526478620 0.390938030
0.582363700 0.520586110 0.327819270
0.352602430 0.578556230 0.277525370
0.262317850 0.487687580 0.575203680
0.369269140 0.262460250 0.490987080
0.618265840 0.669420150 0.257838940
0.670104840 0.483718270 0.451626380
0.596609680 0.401427900 0.205032030
0.465114050 0.433681370 0.669996930
0.472202670 0.822625410 0.563793820
0.432213450 0.902786410 0.574131670
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)
0.38510368 0.42864605 0.53294848
0.44222281 0.52647862 0.39093803
0.58236370 0.52058611 0.32781927
0.35260243 0.57855623 0.27752537
0.26231785 0.48768758 0.57520368
0.36926914 0.26246025 0.49098708
0.61826584 0.66942015 0.25783894
0.67010484 0.48371827 0.45162638
0.59660968 0.40142790 0.20503203
0.46511405 0.43368137 0.66999693
0.47220267 0.82262541 0.56379382
0.43221345 0.90278641 0.57413167
position of ions in cartesian coordinates (Angst):
3.85103680 3.42916840 4.26358784
4.42222810 4.21182896 3.12750424
5.82363700 4.16468888 2.62255416
3.52602430 4.62844984 2.22020296
2.62317850 3.90150064 4.60162944
3.69269140 2.09968200 3.92789664
6.18265840 5.35536120 2.06271152
6.70104840 3.86974616 3.61301104
5.96609680 3.21142320 1.64025624
4.65114050 3.46945096 5.35997544
4.72202670 6.58100328 4.51035056
4.32213450 7.22229128 4.59305336
--------------------------------------------------------------------------------------------------------
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 1350
Maximum index for augmentation-charges 394 (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 : 768
total energy-change (2. order) : 0.6203566E+03 (-0.2241685E+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 = 1497.12722005
-Hartree energ DENC = -5858.41843474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.07629701
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.02079725
eigenvalues EBANDS = -391.29064417
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 620.35658148 eV
energy without entropy = 620.37737873 energy(sigma->0) = 620.36351390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5811731E+03 (-0.5559325E+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 = 1497.12722005
-Hartree energ DENC = -5858.41843474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.07629701
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00736363
eigenvalues EBANDS = -972.47719641
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.18346286 eV
energy without entropy = 39.19082649 energy(sigma->0) = 39.18591740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1007904E+03 (-0.1003723E+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 = 1497.12722005
-Hartree energ DENC = -5858.41843474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.07629701
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03882944
eigenvalues EBANDS = -1073.23612500
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.60693154 eV
energy without entropy = -61.56810210 energy(sigma->0) = -61.59398839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1664638E+01 (-0.1642666E+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 = 1497.12722005
-Hartree energ DENC = -5858.41843474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.07629701
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05612528
eigenvalues EBANDS = -1074.88346734
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.27156973 eV
energy without entropy = -63.21544445 energy(sigma->0) = -63.25286130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4221909E-01 (-0.4220080E-01)
number of electron 63.0000115 magnetization
augmentation part 9.5601728 magnetization
Broyden mixing:
rms(total) = 0.13341E+01 rms(broyden)= 0.13282E+01
rms(prec ) = 0.15893E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5858.41843474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.07629701
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05615875
eigenvalues EBANDS = -1074.92565297
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31378882 eV
energy without entropy = -63.25763007 energy(sigma->0) = -63.29506924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2840051E+01 (-0.9449626E+00)
number of electron 63.0000109 magnetization
augmentation part 9.1070275 magnetization
Broyden mixing:
rms(total) = 0.68863E+00 rms(broyden)= 0.68757E+00
rms(prec ) = 0.76412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5905.24759823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.91824879
PAW double counting = 4681.91412210 -4720.92770902
entropy T*S EENTRO = -0.05605745
eigenvalues EBANDS = -1027.52193335
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.47373767 eV
energy without entropy = -60.41768023 energy(sigma->0) = -60.45505186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3098670E+00 (-0.9615278E-01)
number of electron 63.0000109 magnetization
augmentation part 9.1129963 magnetization
Broyden mixing:
rms(total) = 0.30931E+00 rms(broyden)= 0.30927E+00
rms(prec ) = 0.34554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
1.0586 2.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5912.27974275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.71154656
PAW double counting = 5142.36264353 -5180.45881636
entropy T*S EENTRO = -0.05598709
eigenvalues EBANDS = -1021.89070405
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.16387067 eV
energy without entropy = -60.10788359 energy(sigma->0) = -60.14520831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4082424E-01 (-0.2266625E-01)
number of electron 63.0000109 magnetization
augmentation part 9.1229819 magnetization
Broyden mixing:
rms(total) = 0.56447E-01 rms(broyden)= 0.56401E-01
rms(prec ) = 0.66774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
2.3568 1.0570 1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5916.55502862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.28608902
PAW double counting = 5536.07806320 -5573.59511055
entropy T*S EENTRO = -0.05593969
eigenvalues EBANDS = -1018.72830929
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12304643 eV
energy without entropy = -60.06710674 energy(sigma->0) = -60.10439987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3148044E-02 (-0.2783155E-02)
number of electron 63.0000109 magnetization
augmentation part 9.1135850 magnetization
Broyden mixing:
rms(total) = 0.27024E-01 rms(broyden)= 0.27002E-01
rms(prec ) = 0.32165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
2.2890 2.2890 0.9956 0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5918.24765365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.45366397
PAW double counting = 5607.73341339 -5645.20744475
entropy T*S EENTRO = -0.05594139
eigenvalues EBANDS = -1017.24942153
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12619447 eV
energy without entropy = -60.07025308 energy(sigma->0) = -60.10754734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.8194414E-03 (-0.3693898E-03)
number of electron 63.0000109 magnetization
augmentation part 9.1140384 magnetization
Broyden mixing:
rms(total) = 0.77912E-02 rms(broyden)= 0.77847E-02
rms(prec ) = 0.11053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.4416 1.9562 1.0820 1.0820 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.86676327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.43910858
PAW double counting = 5622.66480172 -5660.11860880
entropy T*S EENTRO = -0.05595268
eigenvalues EBANDS = -1017.63678897
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12701392 eV
energy without entropy = -60.07106124 energy(sigma->0) = -60.10836302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1539212E-03 (-0.5675533E-04)
number of electron 63.0000109 magnetization
augmentation part 9.1155788 magnetization
Broyden mixing:
rms(total) = 0.31081E-02 rms(broyden)= 0.31059E-02
rms(prec ) = 0.57851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
2.5033 2.2498 1.5574 0.9651 1.0462 1.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.77125660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.43748067
PAW double counting = 5625.69501488 -5663.14567962
entropy T*S EENTRO = -0.05595113
eigenvalues EBANDS = -1017.73396552
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12716784 eV
energy without entropy = -60.07121670 energy(sigma->0) = -60.10851746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2720822E-03 (-0.1080651E-04)
number of electron 63.0000109 magnetization
augmentation part 9.1155916 magnetization
Broyden mixing:
rms(total) = 0.13357E-02 rms(broyden)= 0.13349E-02
rms(prec ) = 0.33231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
2.6042 2.3908 1.4402 0.9590 1.0935 1.1291 1.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.78287933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44036457
PAW double counting = 5625.45542188 -5662.91377366
entropy T*S EENTRO = -0.05595133
eigenvalues EBANDS = -1017.71781153
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12743992 eV
energy without entropy = -60.07148859 energy(sigma->0) = -60.10878947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2320376E-03 (-0.3232668E-05)
number of electron 63.0000109 magnetization
augmentation part 9.1153429 magnetization
Broyden mixing:
rms(total) = 0.86859E-03 rms(broyden)= 0.86781E-03
rms(prec ) = 0.21551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
2.9736 2.4220 1.8223 1.2308 1.0172 1.0172 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.82013216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44280962
PAW double counting = 5625.16777996 -5662.62898288
entropy T*S EENTRO = -0.05595176
eigenvalues EBANDS = -1017.68038423
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12767196 eV
energy without entropy = -60.07172019 energy(sigma->0) = -60.10902137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2288409E-03 (-0.1765637E-05)
number of electron 63.0000109 magnetization
augmentation part 9.1152739 magnetization
Broyden mixing:
rms(total) = 0.54511E-03 rms(broyden)= 0.54495E-03
rms(prec ) = 0.12526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
3.3903 2.5064 2.1457 1.3722 1.1892 1.1892 0.9602 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.85773899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44429367
PAW double counting = 5624.93183493 -5662.39365833
entropy T*S EENTRO = -0.05595182
eigenvalues EBANDS = -1017.64386975
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12790080 eV
energy without entropy = -60.07194898 energy(sigma->0) = -60.10925019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1540569E-03 (-0.1360162E-05)
number of electron 63.0000109 magnetization
augmentation part 9.1154391 magnetization
Broyden mixing:
rms(total) = 0.34406E-03 rms(broyden)= 0.34374E-03
rms(prec ) = 0.72099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
4.7507 2.6608 2.3473 1.9111 1.2719 1.1422 1.1422 0.9286 1.0237 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.87704020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44322206
PAW double counting = 5624.81188731 -5662.27195014
entropy T*S EENTRO = -0.05595174
eigenvalues EBANDS = -1017.62541163
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12805485 eV
energy without entropy = -60.07210311 energy(sigma->0) = -60.10940427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9166738E-04 (-0.7327644E-06)
number of electron 63.0000109 magnetization
augmentation part 9.1154493 magnetization
Broyden mixing:
rms(total) = 0.14948E-03 rms(broyden)= 0.14927E-03
rms(prec ) = 0.33789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
5.3207 2.8795 2.4323 2.0546 1.4345 1.1348 1.1348 0.9837 0.9837 1.0545
1.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.91271083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44306547
PAW double counting = 5625.00220663 -5662.46177594
entropy T*S EENTRO = -0.05595179
eigenvalues EBANDS = -1017.59016954
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12814652 eV
energy without entropy = -60.07219473 energy(sigma->0) = -60.10949592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2634247E-04 (-0.2178849E-06)
number of electron 63.0000109 magnetization
augmentation part 9.1154013 magnetization
Broyden mixing:
rms(total) = 0.10029E-03 rms(broyden)= 0.10024E-03
rms(prec ) = 0.19404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9556
5.9658 3.1409 2.4215 2.3285 2.0165 1.3308 1.1463 1.1463 1.0332 1.0332
0.9519 0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.93731881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44354697
PAW double counting = 5625.06519041 -5662.52516519
entropy T*S EENTRO = -0.05595182
eigenvalues EBANDS = -1017.56566390
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12817286 eV
energy without entropy = -60.07222104 energy(sigma->0) = -60.10952226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1133830E-04 (-0.1442381E-06)
number of electron 63.0000109 magnetization
augmentation part 9.1153854 magnetization
Broyden mixing:
rms(total) = 0.59042E-04 rms(broyden)= 0.58993E-04
rms(prec ) = 0.92564E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
6.7725 3.6282 2.6253 2.3896 2.0189 1.4047 1.1271 1.1271 1.0583 1.0583
0.9596 0.9596 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.95153051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44371267
PAW double counting = 5625.00966123 -5662.46998368
entropy T*S EENTRO = -0.05595186
eigenvalues EBANDS = -1017.55128155
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12818420 eV
energy without entropy = -60.07223234 energy(sigma->0) = -60.10953358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6390956E-06 (-0.2976457E-07)
number of electron 63.0000109 magnetization
augmentation part 9.1153854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1497.12722005
-Hartree energ DENC = -5917.95199567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44364068
PAW double counting = 5625.00850833 -5662.46872705
entropy T*S EENTRO = -0.05595187
eigenvalues EBANDS = -1017.55084876
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12818484 eV
energy without entropy = -60.07223297 energy(sigma->0) = -60.10953422
--------------------------------------------------------------------------------------------------------
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 -64.5867 2 -61.8494 3 -64.5539 4 -86.9989 5 -86.2822
6 -86.1140 7 -86.1823 8 -86.3273 9 -86.0818 10 -86.2909
11 -40.6002 12 -40.5844
E-fermi : -4.9864 XC(G=0): -2.7258 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6139 2.00000
2 -32.4490 2.00000
3 -31.6332 2.00000
4 -30.4016 2.00000
5 -30.3395 2.00000
6 -30.1608 2.00000
7 -30.1165 2.00000
8 -19.8892 2.00000
9 -17.6484 2.00000
10 -15.8733 2.00000
11 -14.7257 2.00000
12 -14.6076 2.00000
13 -14.2342 2.00000
14 -13.9594 2.00000
15 -13.8717 2.00000
16 -13.6112 2.00000
17 -11.7472 2.00000
18 -10.9332 2.00000
19 -10.7238 2.00000
20 -10.6464 2.00000
21 -10.5778 2.00000
22 -10.5087 2.00000
23 -10.0510 2.00000
24 -9.9226 2.00000
25 -9.7448 2.00000
26 -9.5799 2.00000
27 -9.4752 2.00000
28 -9.3014 2.00000
29 -9.1522 2.00000
30 -9.0956 2.00000
31 -8.6898 2.00000
32 -4.9971 1.09008
33 -0.0721 -0.00000
34 0.3619 0.00000
35 1.3273 0.00000
36 1.7546 0.00000
37 1.7587 0.00000
38 1.9694 0.00000
39 2.2916 0.00000
40 2.5321 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6136 2.00000
2 -32.4489 2.00000
3 -31.6329 2.00000
4 -30.4004 2.00000
5 -30.3390 2.00000
6 -30.1598 2.00000
7 -30.1160 2.00000
8 -19.8889 2.00000
9 -17.6484 2.00000
10 -15.8729 2.00000
11 -14.7255 2.00000
12 -14.6072 2.00000
13 -14.2336 2.00000
14 -13.9593 2.00000
15 -13.8710 2.00000
16 -13.6107 2.00000
17 -11.7468 2.00000
18 -10.9325 2.00000
19 -10.7233 2.00000
20 -10.6459 2.00000
21 -10.5765 2.00000
22 -10.5081 2.00000
23 -10.0511 2.00000
24 -9.9226 2.00000
25 -9.7440 2.00000
26 -9.5791 2.00000
27 -9.4742 2.00000
28 -9.3011 2.00000
29 -9.1508 2.00000
30 -9.0949 2.00000
31 -8.6896 2.00000
32 -4.9965 1.08489
33 -0.0711 -0.00000
34 0.5537 0.00000
35 0.7961 0.00000
36 1.7164 0.00000
37 1.9581 0.00000
38 2.2923 0.00000
39 2.5175 0.00000
40 2.6080 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6134 2.00000
2 -32.4484 2.00000
3 -31.6326 2.00000
4 -30.4008 2.00000
5 -30.3386 2.00000
6 -30.1602 2.00000
7 -30.1165 2.00000
8 -19.8891 2.00000
9 -17.6480 2.00000
10 -15.8727 2.00000
11 -14.7253 2.00000
12 -14.6072 2.00000
13 -14.2322 2.00000
14 -13.9594 2.00000
15 -13.8710 2.00000
16 -13.6104 2.00000
17 -11.7488 2.00000
18 -10.9337 2.00000
19 -10.7235 2.00000
20 -10.6521 2.00000
21 -10.5768 2.00000
22 -10.5082 2.00000
23 -10.0503 2.00000
24 -9.9224 2.00000
25 -9.7508 2.00000
26 -9.5765 2.00000
27 -9.4703 2.00000
28 -9.2987 2.00000
29 -9.1441 2.00000
30 -9.1000 2.00000
31 -8.6899 2.00000
32 -4.9750 0.90329
33 -0.0085 -0.00000
34 0.5409 0.00000
35 1.1019 0.00000
36 1.4961 0.00000
37 1.9911 0.00000
38 2.0685 0.00000
39 2.3124 0.00000
40 2.4533 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6134 2.00000
2 -32.4487 2.00000
3 -31.6326 2.00000
4 -30.4010 2.00000
5 -30.3388 2.00000
6 -30.1603 2.00000
7 -30.1156 2.00000
8 -19.8887 2.00000
9 -17.6489 2.00000
10 -15.8718 2.00000
11 -14.7266 2.00000
12 -14.6078 2.00000
13 -14.2356 2.00000
14 -13.9565 2.00000
15 -13.8718 2.00000
16 -13.6095 2.00000
17 -11.7472 2.00000
18 -10.9319 2.00000
19 -10.7274 2.00000
20 -10.6455 2.00000
21 -10.5739 2.00000
22 -10.5073 2.00000
23 -10.0516 2.00000
24 -9.9232 2.00000
25 -9.7432 2.00000
26 -9.5793 2.00000
27 -9.4739 2.00000
28 -9.3009 2.00000
29 -9.1519 2.00000
30 -9.0945 2.00000
31 -8.6885 2.00000
32 -4.9967 1.08737
33 -0.1054 -0.00000
34 0.8756 0.00000
35 0.8991 0.00000
36 1.5864 0.00000
37 1.9242 0.00000
38 2.0016 0.00000
39 2.2974 0.00000
40 2.3893 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6138 2.00000
2 -32.4490 2.00000
3 -31.6334 2.00000
4 -30.4010 2.00000
5 -30.3390 2.00000
6 -30.1604 2.00000
7 -30.1170 2.00000
8 -19.8891 2.00000
9 -17.6484 2.00000
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26 -9.5773 2.00000
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30 -9.1009 2.00000
31 -8.6910 2.00000
32 -4.9752 0.90544
33 -0.0256 -0.00000
34 0.6952 0.00000
35 1.1651 0.00000
36 1.2778 0.00000
37 1.4975 0.00000
38 2.0370 0.00000
39 2.4472 0.00000
40 2.6208 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6139 2.00000
2 -32.4491 2.00000
3 -31.6332 2.00000
4 -30.4013 2.00000
5 -30.3389 2.00000
6 -30.1607 2.00000
7 -30.1163 2.00000
8 -19.8888 2.00000
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12 -14.6081 2.00000
13 -14.2360 2.00000
14 -13.9568 2.00000
15 -13.8721 2.00000
16 -13.6100 2.00000
17 -11.7475 2.00000
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19 -10.7275 2.00000
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21 -10.5741 2.00000
22 -10.5079 2.00000
23 -10.0526 2.00000
24 -9.9231 2.00000
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27 -9.4752 2.00000
28 -9.3016 2.00000
29 -9.1526 2.00000
30 -9.0946 2.00000
31 -8.6893 2.00000
32 -4.9973 1.09212
33 -0.1072 -0.00000
34 0.9018 0.00000
35 1.2407 0.00000
36 1.2959 0.00000
37 1.3809 0.00000
38 1.8764 0.00000
39 2.3403 0.00000
40 2.5596 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6148 2.00000
2 -32.4497 2.00000
3 -31.6342 2.00000
4 -30.4024 2.00000
5 -30.3395 2.00000
6 -30.1618 2.00000
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24 -9.9246 2.00000
25 -9.7526 2.00000
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28 -9.3002 2.00000
29 -9.1462 2.00000
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36 1.3553 0.00000
37 1.6576 0.00000
38 1.8310 0.00000
39 2.2061 0.00000
40 2.3590 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6136 2.00000
2 -32.4487 2.00000
3 -31.6330 2.00000
4 -30.4013 2.00000
5 -30.3393 2.00000
6 -30.1598 2.00000
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10 -15.8716 2.00000
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25 -9.7511 2.00000
26 -9.5771 2.00000
27 -9.4712 2.00000
28 -9.2993 2.00000
29 -9.1442 2.00000
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31 -8.6895 2.00000
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35 1.3616 0.00000
36 1.4745 0.00000
37 1.6431 0.00000
38 1.7624 0.00000
39 1.9493 0.00000
40 2.0464 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
10.575 14.072 -0.003 0.006 -0.003 0.010 -0.017 0.009
14.072 18.725 -0.004 0.007 -0.004 0.013 -0.023 0.011
-0.003 -0.004 -4.702 -0.004 0.003 9.217 0.008 -0.005
0.006 0.007 -0.004 -4.699 -0.004 0.008 9.212 0.007
-0.003 -0.004 0.003 -0.004 -4.705 -0.005 0.007 9.224
0.010 0.013 9.217 0.008 -0.005 -20.230 -0.016 0.010
-0.017 -0.023 0.008 9.212 0.007 -0.016 -20.218 -0.015
0.009 0.011 -0.005 0.007 9.224 0.010 -0.015 -20.242
total augmentation occupancy for first ion, spin component: 1
7.482 -3.565 -0.027 0.128 -0.058 -0.021 0.047 -0.023
-3.565 1.918 0.078 -0.177 0.084 0.018 -0.037 0.018
-0.027 0.078 1.395 -0.092 0.037 0.133 0.001 -0.002
0.128 -0.177 -0.092 1.500 -0.065 0.001 0.135 0.003
-0.058 0.084 0.037 -0.065 1.397 -0.002 0.003 0.140
-0.021 0.018 0.133 0.001 -0.002 0.016 0.001 -0.001
0.047 -0.037 0.001 0.135 0.003 0.001 0.015 0.002
-0.023 0.018 -0.002 0.003 0.140 -0.001 0.002 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 -53.00194 380.43153 1169.69432 30.35954 -295.85320 -191.09055
Hartree 1403.64638 1919.03866 2595.26668 70.84428 -228.07123 -249.13707
E(xc) -329.53733 -329.76001 -329.57022 -0.29557 -0.17796 0.40961
Local -2222.28896 -3168.33876 -4632.88488 -115.79191 522.97550 467.71820
n-local -294.95763 -295.32959 -294.70242 0.16371 -0.23612 0.44321
augment 124.31991 123.02561 123.22237 1.32321 -0.50046 -3.52522
Kinetic 1339.13742 1338.33905 1336.32563 13.40265 1.93407 -24.70684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8490675 -8.7604334 -8.8154486 0.0059074 0.0705959 0.1113347
in kB -22.1527741 -21.9308873 -22.0686123 0.0147886 0.1767300 0.2787155
external PRESSURE = -22.0507579 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
-----------------------------------------------------------------------------------------------
0.441E+02 -.358E+01 -.140E+02 -.412E+02 0.715E+01 0.809E+01 -.297E+01 -.365E+01 0.612E+01 -.167E-03 -.301E-04 0.157E-03
0.119E+02 -.704E+02 -.276E+02 -.574E+01 0.703E+02 0.351E+02 -.646E+01 0.126E+00 -.778E+01 -.281E-04 -.480E-04 0.198E-03
-.365E+02 -.224E+02 0.174E+02 0.294E+02 0.224E+02 -.152E+02 0.735E+01 0.129E-01 -.227E+01 0.107E-03 0.548E-04 0.296E-03
0.372E+03 -.197E+03 0.316E+03 -.410E+03 0.216E+03 -.354E+03 0.384E+02 -.187E+02 0.384E+02 -.474E-03 0.196E-03 0.154E-03
0.524E+03 -.144E+03 -.186E+03 -.574E+03 0.163E+03 0.201E+03 0.503E+02 -.189E+02 -.146E+02 -.538E-03 0.230E-03 0.663E-04
0.158E+03 0.497E+03 0.566E+02 -.164E+03 -.547E+03 -.689E+02 0.615E+01 0.499E+02 0.123E+02 -.236E-03 -.204E-03 0.183E-03
-.241E+03 -.443E+03 0.220E+03 0.256E+03 0.490E+03 -.242E+03 -.151E+02 -.475E+02 0.225E+02 0.738E-04 0.901E-04 0.387E-03
-.476E+03 0.690E+02 -.282E+03 0.513E+03 -.809E+02 0.322E+03 -.372E+02 0.119E+02 -.404E+02 -.118E-03 0.109E-03 0.236E-03
-.171E+03 0.333E+03 0.379E+03 0.177E+03 -.369E+03 -.416E+03 -.598E+01 0.364E+02 0.376E+02 0.413E-04 0.160E-03 0.568E-03
-.191E+03 0.155E+02 -.452E+03 0.223E+03 -.142E+02 0.498E+03 -.323E+02 -.138E+01 -.454E+02 -.530E-04 0.128E-03 -.405E-03
-.114E+02 -.150E+02 -.171E+02 0.139E+02 0.111E+02 0.167E+02 -.260E+01 0.409E+01 0.506E+00 0.266E-05 -.384E-04 0.173E-04
0.137E+02 -.272E+02 -.159E+02 -.161E+02 0.311E+02 0.164E+02 0.258E+01 -.416E+01 -.542E+00 -.721E-04 0.596E-04 0.290E-04
-----------------------------------------------------------------------------------------------
-.218E+01 -.820E+01 -.650E+01 -.160E-12 -.167E-12 -.746E-13 0.218E+01 0.819E+01 0.650E+01 -.146E-02 0.707E-03 0.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85104 3.42917 4.26359 -0.043829 -0.078965 0.216303
4.42223 4.21183 3.12750 -0.297843 0.111546 -0.262450
5.82364 4.16469 2.62255 0.270993 0.005755 -0.041970
3.52602 4.62845 2.22020 0.200706 -0.073666 0.219902
2.62318 3.90150 4.60163 0.095399 -0.024042 -0.073966
3.69269 2.09968 3.92790 -0.002171 0.041537 0.024991
6.18266 5.35536 2.06271 -0.077911 -0.087314 0.046152
6.70105 3.86975 3.61301 -0.082340 0.011908 -0.075552
5.96610 3.21142 1.64026 0.003478 0.048846 0.039883
4.65114 3.46945 5.35998 -0.062561 0.013275 -0.107250
4.72203 6.58100 4.51035 -0.133731 0.238077 0.041979
4.32213 7.22229 4.59305 0.129809 -0.206958 -0.028021
-----------------------------------------------------------------------------------
total drift: -0.003168 -0.011324 -0.006632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.1281848414 eV
energy without entropy= -60.0722329747 energy(sigma->0) = -60.10953422
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.650 1.297 0.111 2.058
2 0.680 1.389 0.051 2.119
3 0.650 1.299 0.111 2.060
4 1.483 3.701 0.013 5.197
5 1.484 3.721 0.012 5.216
6 1.485 3.712 0.011 5.208
7 1.484 3.719 0.011 5.214
8 1.484 3.723 0.012 5.218
9 1.485 3.713 0.011 5.209
10 1.484 3.721 0.012 5.217
11 0.156 0.001 0.000 0.157
12 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 12.68 30.00 0.35 43.03
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
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 40.423
User time (sec): 36.464
System time (sec): 3.959
Elapsed time (sec): 43.354
Maximum memory used (kb): 639496.
Average memory used (kb): N/A
Minor page faults: 86802
Major page faults: 2
Voluntary context switches: 4887