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 2025.09.28 22:04:16
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 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 0.381 0.309 0.444- 10 1.33 8 1.35 7 1.41 2 1.53
2 0.512 0.360 0.504- 9 1.31 3 1.51 1 1.53
3 0.636 0.388 0.421- 6 1.34 4 1.35 5 1.41 2 1.51
4 0.726 0.452 0.498- 3 1.35
5 0.697 0.268 0.380- 3 1.41
6 0.608 0.458 0.311- 3 1.34
7 0.393 0.173 0.408- 1 1.41
8 0.283 0.316 0.537- 1 1.35
9 0.538 0.306 0.621- 2 1.31
10 0.347 0.376 0.334- 1 1.33
11 0.471 0.605 0.524-
12 0.501 0.769 0.479-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.381457560 0.308609480 0.443771320
0.512476000 0.359562980 0.504451210
0.635788820 0.387966090 0.421351510
0.726254110 0.452494500 0.498020860
0.696570310 0.267816540 0.379903430
0.608063770 0.458186590 0.311078440
0.392888470 0.172606860 0.407718370
0.283359750 0.315727900 0.536858680
0.538467990 0.305592580 0.621479710
0.347483380 0.376057270 0.333739590
0.471248590 0.605178330 0.524078910
0.500621130 0.768637360 0.478629710
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 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 = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
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 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -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. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.651411 1.230988 5.773444 0.424336
Thomas-Fermi vector in A = 1.721002
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
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 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38145756 0.30860948 0.44377132
0.51247600 0.35956298 0.50445121
0.63578882 0.38796609 0.42135151
0.72625411 0.45249450 0.49802086
0.69657031 0.26781654 0.37990343
0.60806377 0.45818659 0.31107844
0.39288847 0.17260686 0.40771837
0.28335975 0.31572790 0.53685868
0.53846799 0.30559258 0.62147971
0.34748338 0.37605727 0.33373959
0.47124859 0.60517833 0.52407891
0.50062113 0.76863736 0.47862971
position of ions in cartesian coordinates (Angst):
3.81457560 3.08609480 4.43771320
5.12476000 3.59562980 5.04451210
6.35788820 3.87966090 4.21351510
7.26254110 4.52494500 4.98020860
6.96570310 2.67816540 3.79903430
6.08063770 4.58186590 3.11078440
3.92888470 1.72606860 4.07718370
2.83359750 3.15727900 5.36858680
5.38467990 3.05592580 6.21479710
3.47483380 3.76057270 3.33739590
4.71248590 6.05178330 5.24078910
5.00621130 7.68637360 4.78629710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 85064. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. kBytes
fftplans : 9085. kBytes
grid : 21280. kBytes
one-center: 36. kBytes
wavefun : 23393. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 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 397 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6633354E+03 (-0.2010084E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6758.76475768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.62521902
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00684488
eigenvalues EBANDS = -371.17160069
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.33536413 eV
energy without entropy = 663.32851925 energy(sigma->0) = 663.33308251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5654694E+03 (-0.5372442E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6758.76475768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.62521902
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00740345
eigenvalues EBANDS = -936.62675324
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.86596325 eV
energy without entropy = 97.87336670 energy(sigma->0) = 97.86843106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1521540E+03 (-0.1499678E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6758.76475768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.62521902
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04425309
eigenvalues EBANDS = -1088.74393880
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.28807195 eV
energy without entropy = -54.24381885 energy(sigma->0) = -54.27332092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4718211E+01 (-0.4680151E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6758.76475768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.62521902
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05633068
eigenvalues EBANDS = -1093.45007265
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.00628339 eV
energy without entropy = -58.94995271 energy(sigma->0) = -58.98750649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.8466141E-01 (-0.8461687E-01)
number of electron 62.9999926 magnetization
augmentation part 9.5446770 magnetization
Broyden mixing:
rms(total) = 0.12601E+01 rms(broyden)= 0.12529E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6758.76475768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.62521902
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05635736
eigenvalues EBANDS = -1093.53470739
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09094480 eV
energy without entropy = -59.03458744 energy(sigma->0) = -59.07215901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2431253E+01 (-0.9575330E+00)
number of electron 62.9999930 magnetization
augmentation part 9.0840626 magnetization
Broyden mixing:
rms(total) = 0.64535E+00 rms(broyden)= 0.64404E+00
rms(prec ) = 0.69838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
1.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6804.34578446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.15226770
PAW double counting = 4675.12732677 -4714.13944330
entropy T*S EENTRO = -0.05636537
eigenvalues EBANDS = -1047.47438024
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.65969144 eV
energy without entropy = -56.60332607 energy(sigma->0) = -56.64090298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1145529E+00 (-0.8216367E-01)
number of electron 62.9999931 magnetization
augmentation part 9.0944944 magnetization
Broyden mixing:
rms(total) = 0.30893E+00 rms(broyden)= 0.30888E+00
rms(prec ) = 0.33798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
1.0532 2.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6808.26079748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.60450738
PAW double counting = 5100.75616130 -5138.86277526
entropy T*S EENTRO = -0.05636252
eigenvalues EBANDS = -1044.80255946
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.54513859 eV
energy without entropy = -56.48877607 energy(sigma->0) = -56.52635108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8825036E-02 (-0.1277211E-01)
number of electron 62.9999930 magnetization
augmentation part 9.1068072 magnetization
Broyden mixing:
rms(total) = 0.53914E-01 rms(broyden)= 0.53874E-01
rms(prec ) = 0.63444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.4321 1.0395 1.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6810.50373824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.95051043
PAW double counting = 5505.14283317 -5542.63430731
entropy T*S EENTRO = -0.05636218
eigenvalues EBANDS = -1043.52958695
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.55396362 eV
energy without entropy = -56.49760144 energy(sigma->0) = -56.53517623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3858233E-02 (-0.1930256E-02)
number of electron 62.9999931 magnetization
augmentation part 9.0952603 magnetization
Broyden mixing:
rms(total) = 0.21242E-01 rms(broyden)= 0.21205E-01
rms(prec ) = 0.25409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
2.4090 1.8320 0.9763 0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6812.37368777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.11440499
PAW double counting = 5585.49491687 -5622.92977819
entropy T*S EENTRO = -0.05636374
eigenvalues EBANDS = -1041.88400147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.55782185 eV
energy without entropy = -56.50145811 energy(sigma->0) = -56.53903394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5925800E-03 (-0.1714304E-03)
number of electron 62.9999931 magnetization
augmentation part 9.0969996 magnetization
Broyden mixing:
rms(total) = 0.69916E-02 rms(broyden)= 0.69870E-02
rms(prec ) = 0.98495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.4819 2.0665 1.0078 1.0078 1.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6812.14142190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09884659
PAW double counting = 5590.87148618 -5628.28590563
entropy T*S EENTRO = -0.05636403
eigenvalues EBANDS = -1042.12174312
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.55841443 eV
energy without entropy = -56.50205041 energy(sigma->0) = -56.53962643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5436835E-03 (-0.2780303E-04)
number of electron 62.9999931 magnetization
augmentation part 9.0976323 magnetization
Broyden mixing:
rms(total) = 0.23856E-02 rms(broyden)= 0.23833E-02
rms(prec ) = 0.48524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
2.5110 2.1761 1.4882 1.0095 1.0095 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6812.01209903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09368181
PAW double counting = 5593.31984698 -5630.73460969
entropy T*S EENTRO = -0.05636385
eigenvalues EBANDS = -1042.24610180
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.55895812 eV
energy without entropy = -56.50259427 energy(sigma->0) = -56.54017017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5264332E-03 (-0.6597145E-05)
number of electron 62.9999931 magnetization
augmentation part 9.0978756 magnetization
Broyden mixing:
rms(total) = 0.99430E-03 rms(broyden)= 0.99329E-03
rms(prec ) = 0.29467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
2.6857 2.3746 1.9520 1.0133 1.0133 0.9990 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6811.96738979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09247127
PAW double counting = 5592.16937395 -5629.59022615
entropy T*S EENTRO = -0.05636345
eigenvalues EBANDS = -1042.28403785
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.55948455 eV
energy without entropy = -56.50312110 energy(sigma->0) = -56.54069673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3563510E-03 (-0.3390917E-05)
number of electron 62.9999931 magnetization
augmentation part 9.0978559 magnetization
Broyden mixing:
rms(total) = 0.84725E-03 rms(broyden)= 0.84694E-03
rms(prec ) = 0.19922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
2.9641 2.4194 1.9991 1.1852 1.1852 1.0021 1.0021 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6811.94503620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09291974
PAW double counting = 5591.58976504 -5629.01411636
entropy T*S EENTRO = -0.05636311
eigenvalues EBANDS = -1042.30369748
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.55984090 eV
energy without entropy = -56.50347779 energy(sigma->0) = -56.54105320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2960378E-03 (-0.3224452E-05)
number of electron 62.9999931 magnetization
augmentation part 9.0976706 magnetization
Broyden mixing:
rms(total) = 0.58049E-03 rms(broyden)= 0.57981E-03
rms(prec ) = 0.11999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
3.1842 2.4573 1.8473 1.8473 0.9543 1.0173 1.0173 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6811.94424643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09326187
PAW double counting = 5591.62336374 -5629.04726258
entropy T*S EENTRO = -0.05636274
eigenvalues EBANDS = -1042.30557826
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.56013694 eV
energy without entropy = -56.50377420 energy(sigma->0) = -56.54134936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1141891E-03 (-0.6157362E-06)
number of electron 62.9999931 magnetization
augmentation part 9.0976801 magnetization
Broyden mixing:
rms(total) = 0.34669E-03 rms(broyden)= 0.34661E-03
rms(prec ) = 0.77705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
4.6677 2.7224 2.4259 1.9382 1.1551 1.1551 0.9868 0.9868 1.0297 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6811.94014941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09272667
PAW double counting = 5591.73708791 -5629.15958888
entropy T*S EENTRO = -0.05636255
eigenvalues EBANDS = -1042.31065233
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.56025113 eV
energy without entropy = -56.50388858 energy(sigma->0) = -56.54146361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1138863E-03 (-0.1659743E-05)
number of electron 62.9999931 magnetization
augmentation part 9.0977058 magnetization
Broyden mixing:
rms(total) = 0.30983E-03 rms(broyden)= 0.30948E-03
rms(prec ) = 0.47715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
5.1844 2.7704 2.4105 1.9054 1.0397 1.0397 1.0469 1.0469 1.0820 0.8502
0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6811.93778570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09209760
PAW double counting = 5591.92555212 -5629.34661775
entropy T*S EENTRO = -0.05636229
eigenvalues EBANDS = -1042.31393646
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.56036502 eV
energy without entropy = -56.50400273 energy(sigma->0) = -56.54157759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1993771E-04 (-0.1568095E-06)
number of electron 62.9999931 magnetization
augmentation part 9.0977225 magnetization
Broyden mixing:
rms(total) = 0.12493E-03 rms(broyden)= 0.12486E-03
rms(prec ) = 0.26773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
6.1990 2.9002 2.4322 1.8910 1.8910 1.1785 1.1785 1.0190 1.0190 0.9466
0.9466 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6811.93743109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09201096
PAW double counting = 5591.87490405 -5629.29636550
entropy T*S EENTRO = -0.05636226
eigenvalues EBANDS = -1042.31382858
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.56038495 eV
energy without entropy = -56.50402269 energy(sigma->0) = -56.54159753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2705441E-04 (-0.3392863E-06)
number of electron 62.9999931 magnetization
augmentation part 9.0977130 magnetization
Broyden mixing:
rms(total) = 0.25226E-03 rms(broyden)= 0.25213E-03
rms(prec ) = 0.32312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9149
6.8088 3.2952 2.5724 2.4108 1.9153 1.0172 1.0172 1.0693 1.0693 1.0050
1.0050 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6811.93774143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09207164
PAW double counting = 5591.86459499 -5629.28663031
entropy T*S EENTRO = -0.05636223
eigenvalues EBANDS = -1042.31303214
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.56041201 eV
energy without entropy = -56.50404978 energy(sigma->0) = -56.54162460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6839686E-05 (-0.8996467E-07)
number of electron 62.9999931 magnetization
augmentation part 9.0977130 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2429.33662532
-Hartree energ DENC = -6811.93605297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.09201325
PAW double counting = 5591.84945876 -5629.27155563
entropy T*S EENTRO = -0.05636223
eigenvalues EBANDS = -1042.31460749
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.56041885 eV
energy without entropy = -56.50405662 energy(sigma->0) = -56.54163144
--------------------------------------------------------------------------------------------------------
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 -65.0324 2 -62.5103 3 -64.9903 4 -86.7537 5 -86.2569
6 -86.9350 7 -86.2867 8 -86.7852 9 -87.6583 10 -87.0040
11 -41.3089 12 -41.3855
E-fermi : -5.6072 XC(G=0): -1.9483 alpha+bet : -0.8076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.1601 2.00000
2 -32.9595 2.00000
3 -32.4771 2.00000
4 -31.0778 2.00000
5 -31.0275 2.00000
6 -30.3253 2.00000
7 -30.2788 2.00000
8 -20.1538 2.00000
9 -17.9769 2.00000
10 -16.3976 2.00000
11 -15.1965 2.00000
12 -15.1098 2.00000
13 -14.6053 2.00000
14 -14.3873 2.00000
15 -14.2888 2.00000
16 -14.2606 2.00000
17 -12.4334 2.00000
18 -11.5051 2.00000
19 -11.1843 2.00000
20 -11.1320 2.00000
21 -11.0275 2.00000
22 -10.9881 2.00000
23 -10.5134 2.00000
24 -10.4548 2.00000
25 -10.1040 2.00000
26 -10.0632 2.00000
27 -9.8740 2.00000
28 -9.5710 2.00000
29 -9.4910 2.00000
30 -8.9552 2.00000
31 -7.3459 2.00000
32 -5.6098 1.02258
33 -3.2475 -0.00000
34 -0.2346 0.00000
35 0.1971 0.00000
36 1.0472 0.00000
37 1.2109 0.00000
38 1.2939 0.00000
39 1.3429 0.00000
40 1.5243 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.1612 2.00000
2 -32.9606 2.00000
3 -32.4784 2.00000
4 -31.0793 2.00000
5 -31.0288 2.00000
6 -30.3263 2.00000
7 -30.2804 2.00000
8 -20.1542 2.00000
9 -17.9775 2.00000
10 -16.3983 2.00000
11 -15.1971 2.00000
12 -15.1104 2.00000
13 -14.6062 2.00000
14 -14.3882 2.00000
15 -14.2895 2.00000
16 -14.2617 2.00000
17 -12.4346 2.00000
18 -11.5071 2.00000
19 -11.1856 2.00000
20 -11.1331 2.00000
21 -11.0292 2.00000
22 -10.9891 2.00000
23 -10.5149 2.00000
24 -10.4560 2.00000
25 -10.1057 2.00000
26 -10.0652 2.00000
27 -9.8752 2.00000
28 -9.5726 2.00000
29 -9.4927 2.00000
30 -8.9577 2.00000
31 -7.3464 2.00000
32 -5.6111 1.03315
33 -3.2481 -0.00000
34 -0.1450 0.00000
35 0.3262 0.00000
36 0.4353 0.00000
37 1.2292 0.00000
38 1.4255 0.00000
39 1.5156 0.00000
40 1.7757 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.1612 2.00000
2 -32.9605 2.00000
3 -32.4783 2.00000
4 -31.0794 2.00000
5 -31.0286 2.00000
6 -30.3264 2.00000
7 -30.2803 2.00000
8 -20.1542 2.00000
9 -17.9774 2.00000
10 -16.3983 2.00000
11 -15.1971 2.00000
12 -15.1103 2.00000
13 -14.6060 2.00000
14 -14.3881 2.00000
15 -14.2897 2.00000
16 -14.2618 2.00000
17 -12.4344 2.00000
18 -11.5067 2.00000
19 -11.1856 2.00000
20 -11.1333 2.00000
21 -11.0291 2.00000
22 -10.9894 2.00000
23 -10.5149 2.00000
24 -10.4564 2.00000
25 -10.1062 2.00000
26 -10.0649 2.00000
27 -9.8754 2.00000
28 -9.5728 2.00000
29 -9.4927 2.00000
30 -8.9567 2.00000
31 -7.3459 2.00000
32 -5.6040 0.97292
33 -3.2731 -0.00000
34 -0.1560 0.00000
35 0.3690 0.00000
36 0.6469 0.00000
37 1.1157 0.00000
38 1.4081 0.00000
39 1.4550 0.00000
40 1.5376 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.1612 2.00000
2 -32.9602 2.00000
3 -32.4783 2.00000
4 -31.0789 2.00000
5 -31.0292 2.00000
6 -30.3265 2.00000
7 -30.2805 2.00000
8 -20.1542 2.00000
9 -17.9774 2.00000
10 -16.3983 2.00000
11 -15.1973 2.00000
12 -15.1104 2.00000
13 -14.6061 2.00000
14 -14.3882 2.00000
15 -14.2897 2.00000
16 -14.2616 2.00000
17 -12.4346 2.00000
18 -11.5065 2.00000
19 -11.1859 2.00000
20 -11.1334 2.00000
21 -11.0289 2.00000
22 -10.9894 2.00000
23 -10.5150 2.00000
24 -10.4561 2.00000
25 -10.1054 2.00000
26 -10.0648 2.00000
27 -9.8757 2.00000
28 -9.5727 2.00000
29 -9.4932 2.00000
30 -8.9566 2.00000
31 -7.3462 2.00000
32 -5.6113 1.03467
33 -3.2482 -0.00000
34 -0.2302 0.00000
35 0.2859 0.00000
36 0.7975 0.00000
37 1.1820 0.00000
38 1.2593 0.00000
39 1.3954 0.00000
40 1.7190 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.1611 2.00000
2 -32.9604 2.00000
3 -32.4783 2.00000
4 -31.0793 2.00000
5 -31.0288 2.00000
6 -30.3261 2.00000
7 -30.2806 2.00000
8 -20.1541 2.00000
9 -17.9773 2.00000
10 -16.3984 2.00000
11 -15.1972 2.00000
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27 -9.8749 2.00000
28 -9.5728 2.00000
29 -9.4926 2.00000
30 -8.9577 2.00000
31 -7.3458 2.00000
32 -5.6036 0.96956
33 -3.2729 -0.00000
34 -0.1009 0.00000
35 0.5798 0.00000
36 0.6307 0.00000
37 0.8026 0.00000
38 0.9730 0.00000
39 1.4364 0.00000
40 1.5519 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.1611 2.00000
2 -32.9604 2.00000
3 -32.4782 2.00000
4 -31.0789 2.00000
5 -31.0289 2.00000
6 -30.3264 2.00000
7 -30.2805 2.00000
8 -20.1542 2.00000
9 -17.9774 2.00000
10 -16.3983 2.00000
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12 -15.1103 2.00000
13 -14.6060 2.00000
14 -14.3881 2.00000
15 -14.2898 2.00000
16 -14.2616 2.00000
17 -12.4344 2.00000
18 -11.5068 2.00000
19 -11.1855 2.00000
20 -11.1333 2.00000
21 -11.0289 2.00000
22 -10.9894 2.00000
23 -10.5146 2.00000
24 -10.4563 2.00000
25 -10.1057 2.00000
26 -10.0648 2.00000
27 -9.8755 2.00000
28 -9.5724 2.00000
29 -9.4932 2.00000
30 -8.9569 2.00000
31 -7.3458 2.00000
32 -5.6037 0.97067
33 -3.2730 -0.00000
34 -0.1734 0.00000
35 0.4861 0.00000
36 0.8951 0.00000
37 0.9308 0.00000
38 1.1049 0.00000
39 1.1954 0.00000
40 1.5197 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.1612 2.00000
2 -32.9604 2.00000
3 -32.4782 2.00000
4 -31.0789 2.00000
5 -31.0290 2.00000
6 -30.3263 2.00000
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12 -15.1104 2.00000
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14 -14.3880 2.00000
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19 -11.1857 2.00000
20 -11.1332 2.00000
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24 -10.4558 2.00000
25 -10.1058 2.00000
26 -10.0646 2.00000
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29 -9.4928 2.00000
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36 0.5846 0.00000
37 0.9942 0.00000
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39 1.3261 0.00000
40 1.7642 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.1600 2.00000
2 -32.9597 2.00000
3 -32.4773 2.00000
4 -31.0780 2.00000
5 -31.0279 2.00000
6 -30.3251 2.00000
7 -30.2795 2.00000
8 -20.1538 2.00000
9 -17.9770 2.00000
10 -16.3977 2.00000
11 -15.1968 2.00000
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15 -14.2890 2.00000
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20 -11.1319 2.00000
21 -11.0281 2.00000
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24 -10.4551 2.00000
25 -10.1048 2.00000
26 -10.0636 2.00000
27 -9.8741 2.00000
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31 -7.3455 2.00000
32 -5.6029 0.96399
33 -3.2724 -0.00000
34 -0.1304 0.00000
35 0.7274 0.00000
36 0.7736 0.00000
37 0.9280 0.00000
38 1.0910 0.00000
39 1.2312 0.00000
40 1.3356 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
10.602 14.108 -0.001 -0.003 -0.007 0.003 0.010 0.022
14.108 18.773 -0.001 -0.004 -0.009 0.004 0.012 0.029
-0.001 -0.001 -4.727 0.003 0.003 9.268 -0.006 -0.006
-0.003 -0.004 0.003 -4.731 0.004 -0.006 9.274 -0.008
-0.007 -0.009 0.003 0.004 -4.721 -0.006 -0.008 9.255
0.003 0.004 9.268 -0.006 -0.006 -20.333 0.011 0.013
0.010 0.012 -0.006 9.274 -0.008 0.011 -20.342 0.016
0.022 0.029 -0.006 -0.008 9.255 0.013 0.016 -20.304
total augmentation occupancy for first ion, spin component: 1
7.382 -3.521 0.087 -0.092 -0.225 0.010 -0.027 -0.064
-3.521 1.910 -0.021 0.104 0.251 -0.003 0.020 0.046
0.087 -0.021 1.317 -0.015 0.048 0.127 -0.009 -0.003
-0.092 0.104 -0.015 1.423 0.069 -0.009 0.146 -0.003
-0.225 0.251 0.048 0.069 1.510 -0.003 -0.003 0.129
0.010 -0.003 0.127 -0.009 -0.003 0.015 -0.002 -0.001
-0.027 0.020 -0.009 0.146 -0.003 -0.002 0.019 -0.002
-0.064 0.046 -0.003 -0.003 0.129 -0.001 -0.002 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 15.25317 15.25317 15.25317
Ewald 1755.31100 162.84251 511.17962 316.53567 -251.00600 23.24139
Hartree 3218.66852 1714.82312 1878.44071 298.97968 -149.39080 -15.52286
E(xc) -328.53682 -328.12368 -327.67763 -0.06303 -0.43578 0.17732
Local -5861.92919 -2739.41645 -3222.95107 -626.37409 383.99871 2.05901
n-local -292.80109 -291.53794 -292.45689 -0.37330 0.67655 -0.19180
augment 127.16317 122.57319 120.80776 1.71313 1.33759 -0.98871
Kinetic 1357.59216 1327.25292 1309.48159 8.95990 14.34523 -7.97075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2790697 -16.3331609 -7.9227528 -0.6220466 -0.4744987 0.8035999
in kB -14.8667152 -26.1686201 -12.6936550 -0.9966289 -0.7602310 1.2875096
external PRESSURE = -17.9096634 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.454E+02 0.379E+01 -.159E+02 -.377E+02 -.271E+01 0.192E+02 -.711E+01 -.184E+01 -.296E+01 -.110E-03 0.771E-03 -.471E-03
0.353E+02 -.117E+03 -.514E+02 -.386E+02 0.125E+03 0.429E+02 0.276E+01 -.746E+01 0.724E+01 0.300E-03 0.160E-03 -.475E-03
-.399E+02 -.257E+02 -.396E+01 0.338E+02 0.225E+02 0.824E+01 0.633E+01 0.231E+01 -.406E+01 -.763E-04 0.404E-03 -.405E-03
-.410E+03 -.300E+03 -.259E+03 0.448E+03 0.327E+03 0.291E+03 -.381E+02 -.271E+02 -.317E+02 -.405E-03 -.317E-03 -.505E-03
-.335E+03 0.405E+03 0.191E+03 0.356E+03 -.446E+03 -.206E+03 -.219E+02 0.419E+02 0.149E+02 -.678E-03 0.132E-02 -.260E-03
-.363E+02 -.338E+03 0.455E+03 0.249E+02 0.369E+03 -.503E+03 0.115E+02 -.309E+02 0.483E+02 -.842E-05 -.899E-03 0.425E-03
0.855E+02 0.534E+03 0.146E+03 -.822E+02 -.581E+03 -.159E+03 -.335E+01 0.476E+02 0.129E+02 0.266E-03 0.648E-03 -.360E-03
0.448E+03 -.210E+02 -.338E+03 -.489E+03 0.236E+02 0.376E+03 0.409E+02 -.259E+01 -.383E+02 -.353E-03 0.494E-04 0.164E-03
-.872E+02 0.144E+03 -.527E+03 0.990E+02 -.168E+03 0.582E+03 -.116E+02 0.239E+02 -.540E+02 0.256E-03 0.172E-03 -.488E-03
0.283E+03 -.233E+03 0.425E+03 -.298E+03 0.263E+03 -.474E+03 0.154E+02 -.293E+02 0.485E+02 0.697E-03 0.147E-03 -.713E-03
0.142E+02 -.458E+02 -.196E+02 -.138E+02 0.475E+02 0.190E+02 0.135E+00 0.389E+00 -.180E+00 0.265E-04 -.863E-06 0.497E-05
0.167E+01 -.216E+02 -.255E+01 -.207E+01 0.194E+02 0.316E+01 -.106E+00 -.590E+00 0.168E+00 -.708E-05 -.209E-04 0.807E-05
-----------------------------------------------------------------------------------------------
0.506E+01 -.163E+02 -.818E+00 -.125E-12 -.199E-12 -.147E-12 -.504E+01 0.163E+02 0.818E+00 -.929E-04 0.243E-02 -.308E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81458 3.08609 4.43771 0.594201 -0.764225 0.344808
5.12476 3.59563 5.04451 -0.585376 0.337449 -1.190688
6.35789 3.87966 4.21352 0.203220 -0.890049 0.208018
7.26254 4.52495 4.98021 0.199565 0.110218 -0.105109
6.96570 2.67817 3.79903 -0.392614 0.698943 0.268403
6.08064 4.58187 3.11078 0.040764 0.201188 -0.191472
3.92888 1.72607 4.07718 -0.030992 0.947675 0.285562
2.83360 3.15728 5.36859 -0.047448 0.021187 -0.174751
5.38468 3.05593 6.21480 0.180705 -0.170149 0.758730
3.47483 3.76057 3.33740 -0.205601 0.159846 -0.190928
4.71249 6.05178 5.24079 0.552545 2.110000 -0.789959
5.00621 7.68637 4.78630 -0.508970 -2.762082 0.777387
-----------------------------------------------------------------------------------
total drift: 0.019192 0.015621 -0.002820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.5604188475 eV
energy without entropy= -56.5040566223 energy(sigma->0) = -56.54163144
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.6 %
volume of typ 2: 1.1 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.650 1.286 0.109 2.045
2 0.683 1.360 0.054 2.098
3 0.651 1.295 0.111 2.056
4 1.483 3.725 0.012 5.220
5 1.485 3.701 0.009 5.195
6 1.483 3.730 0.013 5.226
7 1.485 3.699 0.009 5.194
8 1.484 3.722 0.012 5.218
9 1.482 3.717 0.014 5.214
10 1.483 3.730 0.013 5.226
11 0.093 0.000 0.000 0.093
12 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.56 29.96 0.36 42.88
total amount of memory used by VASP MPI-rank0 85064. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. kBytes
fftplans : 9085. kBytes
grid : 21280. kBytes
one-center: 36. kBytes
wavefun : 23393. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 82.324
User time (sec): 74.833
System time (sec): 7.491
Elapsed time (sec): 86.110
Maximum memory used (kb): 665396.
Average memory used (kb): N/A
Minor page faults: 140657
Major page faults: 6
Voluntary context switches: 7283