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 2025.12.19 22:12:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 2
MAGMOM = 0.003 -0.042 -0.037 -0.015 -0.006 -1.266 3*-0.002 -0.004 0 -0.001 2*0 -0.002 4*0 -0.001 14*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.561 0.557 0.481- 2 1.63 4 1.63 3 1.64 5 1.66
2 0.603 0.615 0.365- 7 1.43 1 1.63
3 0.629 0.607 0.589- 9 1.44 1 1.64
4 0.583 0.423 0.479- 11 1.44 1 1.63
5 0.426 0.581 0.492- 13 1.42 1 1.66
6 0.338 0.723 0.707- 33 0.78 14 1.53
7 0.549 0.696 0.297- 15 1.10 16 1.11 2 1.43 8 1.52
8 0.634 0.774 0.246- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.628 0.724 0.618- 20 1.10 21 1.11 3 1.44 10 1.51
10 0.654 0.738 0.740- 22 1.10 24 1.10 23 1.10 9 1.51
11 0.683 0.367 0.446- 25 1.10 26 1.10 4 1.44 12 1.52
12 0.768 0.361 0.539- 29 1.10 27 1.10 28 1.10 11 1.52
13 0.358 0.553 0.585- 34 1.10 30 1.12 5 1.42 14 1.44
14 0.285 0.638 0.627- 31 1.01 32 1.28 13 1.44 6 1.53
15 0.502 0.652 0.231- 7 1.10
16 0.487 0.742 0.347- 7 1.11
17 0.593 0.835 0.192- 8 1.10
18 0.695 0.727 0.196- 8 1.10
19 0.680 0.819 0.312- 8 1.10
20 0.690 0.768 0.566- 9 1.10
21 0.545 0.760 0.599- 9 1.11
22 0.658 0.827 0.762- 10 1.10
23 0.736 0.700 0.760- 10 1.10
24 0.590 0.698 0.792- 10 1.10
25 0.658 0.283 0.420- 11 1.10
26 0.719 0.409 0.372- 11 1.10
27 0.842 0.314 0.511- 12 1.10
28 0.733 0.318 0.612- 12 1.10
29 0.795 0.445 0.565- 12 1.10
30 0.411 0.535 0.660- 13 1.12
31 0.219 0.617 0.675- 14 1.01
32 0.237 0.679 0.541- 14 1.28
33 0.312 0.773 0.674- 6 0.78
34 0.309 0.478 0.566- 13 1.10
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.561277470 0.557457030 0.481327460
0.603299500 0.614550940 0.365419500
0.628861010 0.607399480 0.589280690
0.582623510 0.422987280 0.479297960
0.425579140 0.581491220 0.491958830
0.337579860 0.722534900 0.706663120
0.548535440 0.695637970 0.296818740
0.634158380 0.773676010 0.246306630
0.628151180 0.723805290 0.617569390
0.654319180 0.738157290 0.740226830
0.683055190 0.367109880 0.445991040
0.768293880 0.360876710 0.539292820
0.358364830 0.553181820 0.584973750
0.284512420 0.638056800 0.626705920
0.502347920 0.651579910 0.230708810
0.486900820 0.742492910 0.346734600
0.592885080 0.835105450 0.192105700
0.694803730 0.727032190 0.195862590
0.679826640 0.818883140 0.311699260
0.690379080 0.767854290 0.566116820
0.545206530 0.760441680 0.599379530
0.657525630 0.826971280 0.761629430
0.735692140 0.700255940 0.760026640
0.590317500 0.697783620 0.791683690
0.657906980 0.282555210 0.420214600
0.718854180 0.408931520 0.372205170
0.842049540 0.314215550 0.511382180
0.732964340 0.318181670 0.612466200
0.794547580 0.444732240 0.565237840
0.410776880 0.534649800 0.659697340
0.219204390 0.616654650 0.675456290
0.237014890 0.678610160 0.540524970
0.311772230 0.772628850 0.673694920
0.309376720 0.478096250 0.566103680
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
----------------------------------------------------------------------------------------
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)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
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
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 5 8 20
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 = 2 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. 19.57 19.57 19.57*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 -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= -0.329E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.82 342.97
Fermi-wavevector in a.u.,A,eV,Ry = 0.602180 1.137955 4.933757 0.362621
Thomas-Fermi vector in A = 1.654692
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
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 20
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 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)
0.56127747 0.55745703 0.48132746
0.60329950 0.61455094 0.36541950
0.62886101 0.60739948 0.58928069
0.58262351 0.42298728 0.47929796
0.42557914 0.58149122 0.49195883
0.33757986 0.72253490 0.70666312
0.54853544 0.69563797 0.29681874
0.63415838 0.77367601 0.24630663
0.62815118 0.72380529 0.61756939
0.65431918 0.73815729 0.74022683
0.68305519 0.36710988 0.44599104
0.76829388 0.36087671 0.53929282
0.35836483 0.55318182 0.58497375
0.28451242 0.63805680 0.62670592
0.50234792 0.65157991 0.23070881
0.48690082 0.74249291 0.34673460
0.59288508 0.83510545 0.19210570
0.69480373 0.72703219 0.19586259
0.67982664 0.81888314 0.31169926
0.69037908 0.76785429 0.56611682
0.54520653 0.76044168 0.59937953
0.65752563 0.82697128 0.76162943
0.73569214 0.70025594 0.76002664
0.59031750 0.69778362 0.79168369
0.65790698 0.28255521 0.42021460
0.71885418 0.40893152 0.37220517
0.84204954 0.31421555 0.51138218
0.73296434 0.31818167 0.61246620
0.79454758 0.44473224 0.56523784
0.41077688 0.53464980 0.65969734
0.21920439 0.61665465 0.67545629
0.23701489 0.67861016 0.54052497
0.31177223 0.77262885 0.67369492
0.30937672 0.47809625 0.56610368
position of ions in cartesian coordinates (Angst):
6.73532964 6.68948436 5.77592952
7.23959400 7.37461128 4.38503400
7.54633212 7.28879376 7.07136828
6.99148212 5.07584736 5.75157552
5.10694968 6.97789464 5.90350596
4.05095832 8.67041880 8.47995744
6.58242528 8.34765564 3.56182488
7.60990056 9.28411212 2.95567956
7.53781416 8.68566348 7.41083268
7.85183016 8.85788748 8.88272196
8.19666228 4.40531856 5.35189248
9.21952656 4.33052052 6.47151384
4.30037796 6.63818184 7.01968500
3.41414904 7.65668160 7.52047104
6.02817504 7.81895892 2.76850572
5.84280984 8.90991492 4.16081520
7.11462096 10.02126540 2.30526840
8.33764476 8.72438628 2.35035108
8.15791968 9.82659768 3.74039112
8.28454896 9.21425148 6.79340184
6.54247836 9.12530016 7.19255436
7.89030756 9.92365536 9.13955316
8.82830568 8.40307128 9.12031968
7.08381000 8.37340344 9.50020428
7.89488376 3.39066252 5.04257520
8.62625016 4.90717824 4.46646204
10.10459448 3.77058660 6.13658616
8.79557208 3.81818004 7.34959440
9.53457096 5.33678688 6.78285408
4.92932256 6.41579760 7.91636808
2.63045268 7.39985580 8.10547548
2.84417868 8.14332192 6.48629964
3.74126676 9.27154620 8.08433904
3.71252064 5.73715500 6.79324416
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 297356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2875. kBytes
fftplans : 20519. kBytes
grid : 73459. kBytes
one-center: 208. kBytes
wavefun : 170295. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization -1.3770000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1344 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) : 0.6348513E+03 (-0.2540351E+04)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -6740.00412041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.42092274
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00110262
eigenvalues EBANDS = -574.53000265
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 634.85127131 eV
energy without entropy = 634.85016869 energy(sigma->0) = 634.85090377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) :-0.6568383E+03 (-0.6245479E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -6740.00412041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.42092274
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00081264
eigenvalues EBANDS = -1231.36799015
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.98700617 eV
energy without entropy = -21.98781881 energy(sigma->0) = -21.98727705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.1755001E+03 (-0.1747219E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -6740.00412041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.42092274
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.01863805
eigenvalues EBANDS = -1406.88588435
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.48707496 eV
energy without entropy = -197.50571302 energy(sigma->0) = -197.49328765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.8180033E+01 (-0.8157153E+01)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -6740.00412041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.42092274
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.01876717
eigenvalues EBANDS = -1415.06604659
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.66710809 eV
energy without entropy = -205.68587525 energy(sigma->0) = -205.67336381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2826
total energy-change (2. order) :-0.1309056E+00 (-0.1307658E+00)
number of electron 85.9999988 magnetization -0.9191278
augmentation part 5.0080411 magnetization -0.9131056
Broyden mixing:
rms(total) = 0.26830E+01 rms(broyden)= 0.26803E+01
rms(prec ) = 0.32212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -6740.00412041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.42092274
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.01871460
eigenvalues EBANDS = -1415.19689964
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.79801370 eV
energy without entropy = -205.81672830 energy(sigma->0) = -205.80425190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) : 0.1736984E+02 (-0.3876147E+01)
number of electron 85.9999993 magnetization -0.4939377
augmentation part 4.4067470 magnetization -0.4981370
Broyden mixing:
rms(total) = 0.13009E+01 rms(broyden)= 0.13004E+01
rms(prec ) = 0.14978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -6925.44161051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.29365438
PAW double counting = 4338.58586889 -4336.97884541
entropy T*S EENTRO = 0.01952593
eigenvalues EBANDS = -1220.99518992
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.42817509 eV
energy without entropy = -188.44770102 energy(sigma->0) = -188.43468373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) : 0.2069310E+01 (-0.6704611E+00)
number of electron 85.9999994 magnetization -0.1686279
augmentation part 4.3017817 magnetization -0.2199348
Broyden mixing:
rms(total) = 0.63838E+00 rms(broyden)= 0.63821E+00
rms(prec ) = 0.73308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
0.9492 1.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7014.59934187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.96158166
PAW double counting = 6068.20368282 -6066.97668497
entropy T*S EENTRO = 0.01383271
eigenvalues EBANDS = -1134.05035714
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.35886524 eV
energy without entropy = -186.37269795 energy(sigma->0) = -186.36347614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) : 0.1592795E+00 (-0.1192199E+00)
number of electron 85.9999995 magnetization -0.0625302
augmentation part 4.3302826 magnetization -0.0625860
Broyden mixing:
rms(total) = 0.23091E+00 rms(broyden)= 0.23081E+00
rms(prec ) = 0.28845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
2.0981 1.2431 0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7058.88040300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.03407780
PAW double counting = 7186.18499777 -7184.93028149
entropy T*S EENTRO = 0.02680573
eigenvalues EBANDS = -1091.72320406
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19958570 eV
energy without entropy = -186.22639143 energy(sigma->0) = -186.20852094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.2091115E-02 (-0.1883681E-01)
number of electron 85.9999995 magnetization -0.0290473
augmentation part 4.3155602 magnetization -0.0253089
Broyden mixing:
rms(total) = 0.96242E-01 rms(broyden)= 0.96187E-01
rms(prec ) = 0.15142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.1994 1.3370 0.9566 0.7324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7080.10152646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.96577287
PAW double counting = 7492.37783919 -7491.15249845
entropy T*S EENTRO = 0.03010166
eigenvalues EBANDS = -1071.40978717
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.20167682 eV
energy without entropy = -186.23177848 energy(sigma->0) = -186.21171070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) : 0.6143143E-02 (-0.2154232E-01)
number of electron 85.9999995 magnetization -0.0191974
augmentation part 4.2958280 magnetization -0.0135860
Broyden mixing:
rms(total) = 0.10464E+00 rms(broyden)= 0.10423E+00
rms(prec ) = 0.16196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.1763 1.6322 0.9994 0.7287 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7091.93402232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.35700100
PAW double counting = 7539.51920823 -7538.28681795
entropy T*S EENTRO = 0.02739851
eigenvalues EBANDS = -1059.96672271
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19553367 eV
energy without entropy = -186.22293218 energy(sigma->0) = -186.20466651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) : 0.1514513E-01 (-0.1853867E-01)
number of electron 85.9999994 magnetization -0.0099160
augmentation part 4.2965571 magnetization -0.0085608
Broyden mixing:
rms(total) = 0.50195E-01 rms(broyden)= 0.49596E-01
rms(prec ) = 0.92128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
2.1377 1.7982 0.8798 0.8798 0.7423 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7096.77904957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.45052489
PAW double counting = 7534.58497151 -7533.33382337
entropy T*S EENTRO = 0.03001287
eigenvalues EBANDS = -1055.22144643
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.18038855 eV
energy without entropy = -186.21040142 energy(sigma->0) = -186.19039284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.6934356E-02 (-0.1225202E-02)
number of electron 85.9999994 magnetization 0.0042789
augmentation part 4.3016932 magnetization 0.0061316
Broyden mixing:
rms(total) = 0.31088E-01 rms(broyden)= 0.31072E-01
rms(prec ) = 0.68559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.2073 2.2073 1.1953 1.1953 0.8089 0.6659 0.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7102.12770185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.50565519
PAW double counting = 7514.42689516 -7513.14625642
entropy T*S EENTRO = 0.03045515
eigenvalues EBANDS = -1049.95092298
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.17345419 eV
energy without entropy = -186.20390935 energy(sigma->0) = -186.18360591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.1926606E-02 (-0.4302679E-02)
number of electron 85.9999995 magnetization 0.0066682
augmentation part 4.3049817 magnetization 0.0068386
Broyden mixing:
rms(total) = 0.47367E-01 rms(broyden)= 0.47163E-01
rms(prec ) = 0.70303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.4977 2.4977 1.3114 0.9575 0.9575 0.7813 0.6472 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7114.74604841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.69812611
PAW double counting = 7486.30950245 -7485.00816372
entropy T*S EENTRO = 0.02857568
eigenvalues EBANDS = -1037.54194124
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.17152758 eV
energy without entropy = -186.20010326 energy(sigma->0) = -186.18105281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.1001569E-02 (-0.3359429E-02)
number of electron 85.9999994 magnetization 0.0049304
augmentation part 4.2977689 magnetization 0.0042627
Broyden mixing:
rms(total) = 0.17870E-01 rms(broyden)= 0.17488E-01
rms(prec ) = 0.31251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
3.1778 2.4469 1.2479 1.2479 1.1531 0.9085 0.7429 0.6348 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7120.55060981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.80297720
PAW double counting = 7474.63348036 -7473.34353756
entropy T*S EENTRO = 0.03168783
eigenvalues EBANDS = -1031.83294560
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.17052602 eV
energy without entropy = -186.20221384 energy(sigma->0) = -186.18108862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.5808293E-02 (-0.6595381E-03)
number of electron 85.9999994 magnetization 0.0012156
augmentation part 4.2946068 magnetization 0.0040625
Broyden mixing:
rms(total) = 0.12465E-01 rms(broyden)= 0.12454E-01
rms(prec ) = 0.20181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
4.0903 2.4515 1.7740 1.4641 0.9718 0.9718 0.7716 0.7716 0.6334 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7124.38056455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.83090844
PAW double counting = 7466.96876114 -7465.67623537
entropy T*S EENTRO = 0.03159174
eigenvalues EBANDS = -1028.03921726
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.17633431 eV
energy without entropy = -186.20792605 energy(sigma->0) = -186.18686489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.5180437E-02 (-0.1920362E-03)
number of electron 85.9999994 magnetization -0.0024951
augmentation part 4.2965006 magnetization 0.0007847
Broyden mixing:
rms(total) = 0.68191E-02 rms(broyden)= 0.67779E-02
rms(prec ) = 0.12403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
4.6719 2.4516 2.1877 1.2949 1.0309 1.0309 0.4032 0.8394 0.7684 0.7684
0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7125.97658774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.81942733
PAW double counting = 7468.71852025 -7467.42129328
entropy T*S EENTRO = 0.03121197
eigenvalues EBANDS = -1026.44121482
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.18151475 eV
energy without entropy = -186.21272671 energy(sigma->0) = -186.19191873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.6123637E-02 (-0.1371743E-03)
number of electron 85.9999994 magnetization -0.0050761
augmentation part 4.2980765 magnetization -0.0022067
Broyden mixing:
rms(total) = 0.53304E-02 rms(broyden)= 0.53149E-02
rms(prec ) = 0.90723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
5.4793 2.5644 2.3931 1.2757 1.2757 0.9943 0.9943 0.4031 0.8429 0.8318
0.7088 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7126.68691945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.80564577
PAW double counting = 7473.24390212 -7471.94654112
entropy T*S EENTRO = 0.03151438
eigenvalues EBANDS = -1025.72366163
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.18763838 eV
energy without entropy = -186.21915276 energy(sigma->0) = -186.19814317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.4814354E-02 (-0.6004373E-04)
number of electron 85.9999994 magnetization -0.0054900
augmentation part 4.2977364 magnetization -0.0022826
Broyden mixing:
rms(total) = 0.45744E-02 rms(broyden)= 0.45549E-02
rms(prec ) = 0.69922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
6.0418 2.8373 2.3291 1.8068 1.0290 1.0290 1.1172 1.1172 0.4031 0.7551
0.7551 0.6979 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7126.94406061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79480535
PAW double counting = 7475.51342515 -7474.21623624
entropy T*S EENTRO = 0.03107930
eigenvalues EBANDS = -1025.45988724
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19245274 eV
energy without entropy = -186.22353204 energy(sigma->0) = -186.20281250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) :-0.2028492E-02 (-0.3462246E-04)
number of electron 85.9999994 magnetization -0.0051635
augmentation part 4.2970071 magnetization -0.0020427
Broyden mixing:
rms(total) = 0.19433E-02 rms(broyden)= 0.19243E-02
rms(prec ) = 0.35580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
6.3633 3.1622 2.2453 2.0031 1.0320 1.0320 1.2032 1.0959 1.0959 0.4031
0.7618 0.7618 0.6647 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.09627608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79418995
PAW double counting = 7475.81082571 -7474.51392466
entropy T*S EENTRO = 0.03136154
eigenvalues EBANDS = -1025.30907925
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19448123 eV
energy without entropy = -186.22584277 energy(sigma->0) = -186.20493508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.1672319E-02 (-0.1550533E-04)
number of electron 85.9999994 magnetization -0.0045769
augmentation part 4.2968757 magnetization -0.0014142
Broyden mixing:
rms(total) = 0.20071E-02 rms(broyden)= 0.20039E-02
rms(prec ) = 0.30005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7015
7.1241 3.8235 2.3362 2.3362 1.5675 1.0426 1.0426 1.0976 1.0976 0.4031
0.8689 0.7515 0.7515 0.6546 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.18349095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79207050
PAW double counting = 7475.37221255 -7474.07520419
entropy T*S EENTRO = 0.03141129
eigenvalues EBANDS = -1025.22157431
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19615355 eV
energy without entropy = -186.22756484 energy(sigma->0) = -186.20662398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.7504406E-03 (-0.1001124E-04)
number of electron 85.9999994 magnetization -0.0041197
augmentation part 4.2969954 magnetization -0.0009169
Broyden mixing:
rms(total) = 0.11228E-02 rms(broyden)= 0.11064E-02
rms(prec ) = 0.17264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7345
7.6170 4.3010 2.4760 2.4760 1.5174 1.0449 1.0449 1.2202 1.0730 1.0730
0.4031 0.7661 0.7330 0.7330 0.6231 0.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.16769919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79026462
PAW double counting = 7475.00790172 -7473.71040993
entropy T*S EENTRO = 0.03122848
eigenvalues EBANDS = -1025.23661124
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19690399 eV
energy without entropy = -186.22813247 energy(sigma->0) = -186.20731348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3147357E-03 (-0.2699139E-05)
number of electron 85.9999994 magnetization -0.0037796
augmentation part 4.2970394 magnetization -0.0007203
Broyden mixing:
rms(total) = 0.42917E-03 rms(broyden)= 0.42552E-03
rms(prec ) = 0.71605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
8.0283 4.8933 2.6771 2.4837 1.7465 1.4141 1.0401 1.0401 1.1771 1.1771
0.4031 0.8804 0.7454 0.7454 0.7088 0.6383 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.17177768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79030267
PAW double counting = 7474.70725710 -7473.40979173
entropy T*S EENTRO = 0.03124303
eigenvalues EBANDS = -1025.23287366
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19721872 eV
energy without entropy = -186.22846175 energy(sigma->0) = -186.20763306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) :-0.1516056E-03 (-0.9394422E-06)
number of electron 85.9999994 magnetization -0.0036701
augmentation part 4.2970223 magnetization -0.0006249
Broyden mixing:
rms(total) = 0.29916E-03 rms(broyden)= 0.29861E-03
rms(prec ) = 0.47144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
8.2932 5.3006 2.8550 2.4726 2.0889 1.2664 1.2004 1.2004 1.0469 1.0469
1.0051 0.4031 0.8408 0.7567 0.7567 0.6844 0.6225 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.18835283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79086178
PAW double counting = 7474.48847196 -7473.19123618
entropy T*S EENTRO = 0.03120623
eigenvalues EBANDS = -1025.21674284
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19737033 eV
energy without entropy = -186.22857656 energy(sigma->0) = -186.20777240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5402911E-04 (-0.2864259E-06)
number of electron 85.9999994 magnetization -0.0036831
augmentation part 4.2969852 magnetization -0.0006103
Broyden mixing:
rms(total) = 0.15342E-03 rms(broyden)= 0.15287E-03
rms(prec ) = 0.27173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
8.5570 5.6303 3.1209 2.4605 2.1473 1.4928 1.4928 1.3847 1.0354 1.0354
1.0076 1.0076 0.4031 0.8166 0.7373 0.7373 0.6871 0.6312 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.20235221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79133967
PAW double counting = 7474.43224076 -7473.13513517
entropy T*S EENTRO = 0.03122312
eigenvalues EBANDS = -1025.20316208
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19742436 eV
energy without entropy = -186.22864748 energy(sigma->0) = -186.20783206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) :-0.4541940E-04 (-0.2684783E-06)
number of electron 85.9999994 magnetization -0.0037245
augmentation part 4.2969762 magnetization -0.0006399
Broyden mixing:
rms(total) = 0.16840E-03 rms(broyden)= 0.16799E-03
rms(prec ) = 0.22499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8457
8.7712 5.9245 3.4263 2.4609 2.2654 1.8343 1.0466 1.0466 1.1851 1.1851
1.1463 1.1463 0.4031 0.8762 0.7601 0.7601 0.7500 0.6741 0.6234 0.6289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.20544357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79119902
PAW double counting = 7474.43952275 -7473.14236636
entropy T*S EENTRO = 0.03123440
eigenvalues EBANDS = -1025.20003755
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19746978 eV
energy without entropy = -186.22870417 energy(sigma->0) = -186.20788124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) :-0.1229960E-04 (-0.8911156E-07)
number of electron 85.9999994 magnetization -0.0037708
augmentation part 4.2969921 magnetization -0.0006893
Broyden mixing:
rms(total) = 0.80318E-04 rms(broyden)= 0.79705E-04
rms(prec ) = 0.12118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
8.8593 6.0553 3.6080 2.4080 2.4080 1.8912 1.1944 1.1944 1.2672 1.0335
1.0335 0.4031 1.0194 1.0194 0.9322 0.7886 0.7195 0.7195 0.6756 0.6236
0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.20587404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79105576
PAW double counting = 7474.48674895 -7473.18956095
entropy T*S EENTRO = 0.03122025
eigenvalues EBANDS = -1025.19949361
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19748208 eV
energy without entropy = -186.22870233 energy(sigma->0) = -186.20788883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) :-0.8745622E-05 (-0.6711844E-07)
number of electron 85.9999994 magnetization -0.0037708
augmentation part 4.2969921 magnetization -0.0006893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3955.33291567
-Hartree energ DENC = -7127.20896913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.79104189
PAW double counting = 7474.50717299 -7473.20999174
entropy T*S EENTRO = 0.03121471
eigenvalues EBANDS = -1025.19638109
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.19749082 eV
energy without entropy = -186.22870553 energy(sigma->0) = -186.20789573
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.4292 2 -79.7274 3 -79.5915 4 -79.5813 5 -79.7052
6 -79.6582 7 -59.0367 8 -57.6224 9 -58.8674 10 -57.4250
11 -58.9184 12 -57.4822 13 -59.1202 14 -59.1381 15 -41.0465
16 -41.0755 17 -41.0718 18 -40.9047 19 -40.9387 20 -40.9909
21 -40.8731 22 -40.9407 23 -40.7167 24 -40.6633 25 -40.9616
26 -40.9800 27 -40.9902 28 -40.7727 29 -40.7510 30 -41.0900
31 -42.2745 32 -40.5510 33 -48.7577 34 -41.3315
E-fermi : -5.4198 XC(G=0): -2.1089 alpha+bet : -1.1391
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6358 1.00000
2 -25.0593 1.00000
3 -24.2579 1.00000
4 -24.1821 1.00000
5 -24.0975 1.00000
6 -18.2438 1.00000
7 -17.8635 1.00000
8 -17.6590 1.00000
9 -17.5859 1.00000
10 -14.7946 1.00000
11 -14.3898 1.00000
12 -14.3046 1.00000
13 -14.0948 1.00000
14 -12.5422 1.00000
15 -11.9099 1.00000
16 -11.4618 1.00000
17 -11.3550 1.00000
18 -11.2198 1.00000
19 -10.7748 1.00000
20 -10.6237 1.00000
21 -10.4664 1.00000
22 -10.4078 1.00000
23 -9.8537 1.00000
24 -9.4868 1.00000
25 -9.3029 1.00000
26 -9.0864 1.00000
27 -8.6740 1.00000
28 -8.5475 1.00000
29 -8.4048 1.00000
30 -8.3601 1.00000
31 -8.1676 1.00000
32 -8.0664 1.00000
33 -8.0117 1.00000
34 -7.7246 1.00000
35 -6.9446 1.00000
36 -6.6960 1.00000
37 -6.5237 1.00000
38 -6.3948 1.00000
39 -6.2704 1.00000
40 -6.1561 1.00000
41 -5.7985 1.01111
42 -5.6269 1.02844
43 -5.5593 0.95901
44 -0.1954 -0.00000
45 0.4423 0.00000
46 0.4914 0.00000
47 0.6448 0.00000
48 0.6952 0.00000
49 0.7465 0.00000
50 1.0245 0.00000
51 1.1256 0.00000
52 1.3879 0.00000
53 1.4490 0.00000
54 1.4985 0.00000
55 1.6518 0.00000
56 1.6864 0.00000
57 1.7154 0.00000
58 1.7499 0.00000
59 1.8651 0.00000
60 1.9034 0.00000
61 1.9756 0.00000
62 2.0364 0.00000
63 2.1683 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6359 1.00000
2 -25.0593 1.00000
3 -24.2578 1.00000
4 -24.1821 1.00000
5 -24.0974 1.00000
6 -18.2438 1.00000
7 -17.8635 1.00000
8 -17.6590 1.00000
9 -17.5859 1.00000
10 -14.7947 1.00000
11 -14.3898 1.00000
12 -14.3047 1.00000
13 -14.0949 1.00000
14 -12.5422 1.00000
15 -11.9099 1.00000
16 -11.4616 1.00000
17 -11.3551 1.00000
18 -11.2198 1.00000
19 -10.7746 1.00000
20 -10.6238 1.00000
21 -10.4667 1.00000
22 -10.4078 1.00000
23 -9.8536 1.00000
24 -9.4867 1.00000
25 -9.3030 1.00000
26 -9.0864 1.00000
27 -8.6742 1.00000
28 -8.5473 1.00000
29 -8.4049 1.00000
30 -8.3602 1.00000
31 -8.1675 1.00000
32 -8.0663 1.00000
33 -8.0117 1.00000
34 -7.7248 1.00000
35 -6.9445 1.00000
36 -6.6959 1.00000
37 -6.5238 1.00000
38 -6.3948 1.00000
39 -6.2703 1.00000
40 -6.1561 1.00000
41 -5.7988 1.01106
42 -5.6267 1.02834
43 -5.5597 0.95961
44 -0.0431 0.00000
45 0.0457 0.00000
46 0.6591 0.00000
47 0.7420 0.00000
48 0.7995 0.00000
49 0.8794 0.00000
50 0.9457 0.00000
51 1.0179 0.00000
52 1.1952 0.00000
53 1.3023 0.00000
54 1.4090 0.00000
55 1.5772 0.00000
56 1.5969 0.00000
57 1.7175 0.00000
58 1.8698 0.00000
59 1.9621 0.00000
60 2.0103 0.00000
61 2.0963 0.00000
62 2.2136 0.00000
63 2.3498 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.6359 1.00000
2 -25.0593 1.00000
3 -24.2579 1.00000
4 -24.1821 1.00000
5 -24.0974 1.00000
6 -18.2438 1.00000
7 -17.8635 1.00000
8 -17.6590 1.00000
9 -17.5859 1.00000
10 -14.7947 1.00000
11 -14.3897 1.00000
12 -14.3047 1.00000
13 -14.0948 1.00000
14 -12.5423 1.00000
15 -11.9099 1.00000
16 -11.4618 1.00000
17 -11.3550 1.00000
18 -11.2195 1.00000
19 -10.7747 1.00000
20 -10.6237 1.00000
21 -10.4666 1.00000
22 -10.4078 1.00000
23 -9.8538 1.00000
24 -9.4868 1.00000
25 -9.3030 1.00000
26 -9.0864 1.00000
27 -8.6740 1.00000
28 -8.5475 1.00000
29 -8.4046 1.00000
30 -8.3602 1.00000
31 -8.1681 1.00000
32 -8.0662 1.00000
33 -8.0118 1.00000
34 -7.7247 1.00000
35 -6.9445 1.00000
36 -6.6961 1.00000
37 -6.5236 1.00000
38 -6.3950 1.00000
39 -6.2703 1.00000
40 -6.1561 1.00000
41 -5.7986 1.01109
42 -5.6268 1.02841
43 -5.5596 0.95950
44 -0.0593 0.00000
45 0.1193 0.00000
46 0.5624 0.00000
47 0.6652 0.00000
48 0.8097 0.00000
49 0.8891 0.00000
50 0.9567 0.00000
51 1.0826 0.00000
52 1.1812 0.00000
53 1.2238 0.00000
54 1.4139 0.00000
55 1.5278 0.00000
56 1.7149 0.00000
57 1.7747 0.00000
58 1.9469 0.00000
59 1.9718 0.00000
60 2.0941 0.00000
61 2.2120 0.00000
62 2.2210 0.00000
63 2.2624 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6359 1.00000
2 -25.0594 1.00000
3 -24.2579 1.00000
4 -24.1820 1.00000
5 -24.0974 1.00000
6 -18.2438 1.00000
7 -17.8634 1.00000
8 -17.6591 1.00000
9 -17.5859 1.00000
10 -14.7943 1.00000
11 -14.3899 1.00000
12 -14.3047 1.00000
13 -14.0949 1.00000
14 -12.5422 1.00000
15 -11.9100 1.00000
16 -11.4617 1.00000
17 -11.3550 1.00000
18 -11.2198 1.00000
19 -10.7749 1.00000
20 -10.6236 1.00000
21 -10.4665 1.00000
22 -10.4082 1.00000
23 -9.8537 1.00000
24 -9.4874 1.00000
25 -9.3033 1.00000
26 -9.0842 1.00000
27 -8.6740 1.00000
28 -8.5466 1.00000
29 -8.4056 1.00000
30 -8.3612 1.00000
31 -8.1681 1.00000
32 -8.0674 1.00000
33 -8.0109 1.00000
34 -7.7245 1.00000
35 -6.9433 1.00000
36 -6.6968 1.00000
37 -6.5236 1.00000
38 -6.3950 1.00000
39 -6.2707 1.00000
40 -6.1566 1.00000
41 -5.7985 1.01111
42 -5.6265 1.02825
43 -5.5587 0.95791
44 -0.0716 0.00000
45 0.1337 0.00000
46 0.5013 0.00000
47 0.5662 0.00000
48 0.8099 0.00000
49 0.9577 0.00000
50 1.0152 0.00000
51 1.0755 0.00000
52 1.2482 0.00000
53 1.2761 0.00000
54 1.4678 0.00000
55 1.5776 0.00000
56 1.6677 0.00000
57 1.7308 0.00000
58 1.8834 0.00000
59 2.0081 0.00000
60 2.1169 0.00000
61 2.1809 0.00000
62 2.2561 0.00000
63 2.2734 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.6357 1.00000
2 -25.0592 1.00000
3 -24.2578 1.00000
4 -24.1820 1.00000
5 -24.0973 1.00000
6 -18.2438 1.00000
7 -17.8635 1.00000
8 -17.6590 1.00000
9 -17.5858 1.00000
10 -14.7946 1.00000
11 -14.3897 1.00000
12 -14.3046 1.00000
13 -14.0948 1.00000
14 -12.5421 1.00000
15 -11.9099 1.00000
16 -11.4616 1.00000
17 -11.3550 1.00000
18 -11.2195 1.00000
19 -10.7745 1.00000
20 -10.6236 1.00000
21 -10.4665 1.00000
22 -10.4078 1.00000
23 -9.8535 1.00000
24 -9.4867 1.00000
25 -9.3029 1.00000
26 -9.0863 1.00000
27 -8.6738 1.00000
28 -8.5473 1.00000
29 -8.4044 1.00000
30 -8.3601 1.00000
31 -8.1678 1.00000
32 -8.0660 1.00000
33 -8.0117 1.00000
34 -7.7245 1.00000
35 -6.9443 1.00000
36 -6.6959 1.00000
37 -6.5234 1.00000
38 -6.3947 1.00000
39 -6.2700 1.00000
40 -6.1558 1.00000
41 -5.7987 1.01108
42 -5.6265 1.02827
43 -5.5596 0.95946
44 0.0832 0.00000
45 0.1249 0.00000
46 0.3522 0.00000
47 0.4665 0.00000
48 0.8012 0.00000
49 0.9715 0.00000
50 1.0888 0.00000
51 1.0952 0.00000
52 1.1756 0.00000
53 1.2883 0.00000
54 1.4010 0.00000
55 1.5463 0.00000
56 1.6577 0.00000
57 1.6831 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.588 27.336 -0.001 -0.001 0.001 -0.003 -0.003 0.001
27.336 38.154 -0.002 -0.002 0.001 -0.004 -0.004 0.002
-0.001 -0.002 4.343 -0.001 -0.000 8.103 -0.002 -0.000
-0.001 -0.002 -0.001 4.343 -0.000 -0.002 8.103 -0.001
0.001 0.001 -0.000 -0.000 4.344 -0.000 -0.001 8.103
-0.003 -0.004 8.103 -0.002 -0.000 15.126 -0.003 -0.000
-0.003 -0.004 -0.002 8.103 -0.001 -0.003 15.126 -0.001
0.001 0.002 -0.000 -0.001 8.103 -0.000 -0.001 15.127
pseudopotential strength for first ion, spin component: 2
19.588 27.336 -0.001 -0.001 0.001 -0.003 -0.003 0.001
27.336 38.154 -0.002 -0.002 0.001 -0.004 -0.004 0.002
-0.001 -0.002 4.343 -0.001 -0.000 8.103 -0.002 -0.000
-0.001 -0.002 -0.001 4.343 -0.000 -0.002 8.103 -0.001
0.001 0.001 -0.000 -0.000 4.344 -0.000 -0.001 8.103
-0.003 -0.004 8.103 -0.002 -0.000 15.126 -0.003 -0.000
-0.003 -0.004 -0.002 8.103 -0.001 -0.003 15.126 -0.001
0.001 0.002 -0.000 -0.001 8.103 -0.000 -0.001 15.127
total augmentation occupancy for first ion, spin component: 1
12.975 -6.900 -0.088 -0.143 0.167 0.033 0.055 -0.066
-6.900 3.848 0.073 0.100 -0.094 -0.024 -0.035 0.039
-0.088 0.073 5.978 -0.123 -0.010 -1.952 0.060 0.002
-0.143 0.100 -0.123 6.072 0.099 0.060 -1.996 -0.039
0.167 -0.094 -0.010 0.099 5.688 0.003 -0.039 -1.863
0.033 -0.024 -1.952 0.060 0.003 0.664 -0.025 -0.001
0.055 -0.035 0.060 -1.996 -0.039 -0.025 0.682 0.015
-0.066 0.039 0.002 -0.039 -1.863 -0.001 0.015 0.633
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 16.78334 16.78334 16.78334
Ewald 1367.91380 1197.27880 1390.13485 -440.22912 261.27228 -337.95198
Hartree 2461.61074 2193.45094 2472.15072 -332.04573 244.70734 -295.23880
E(xc) -347.19002 -346.94823 -347.13200 -0.31907 -0.02405 -0.03574
Local -4752.27139 -4278.14787 -4783.94583 752.81216 -517.37970 632.45246
n-local -183.07025 -178.59124 -180.95382 -0.62061 1.88373 -0.27358
augment 29.54799 26.90217 28.98079 1.13784 0.43901 -0.25211
Kinetic 1405.14753 1377.23616 1398.89433 14.86928 2.30393 0.56095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5282605 7.9640630 -5.0876252 -4.3952622 -6.7974637 -0.7387850
in kB -1.4169816 7.3841673 -4.7171746 -4.0752254 -6.3025129 -0.6849911
external PRESSURE = 0.4166704 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.108E+01 0.387E+02 0.299E+02 0.144E+01 -.381E+02 -.296E+02 -.941E+00 -.744E+00 -.180E+00 0.489E-04 -.824E-04 -.298E-04
-.154E+03 0.307E+02 0.193E+03 0.182E+03 -.419E+02 -.201E+03 -.281E+02 0.113E+02 0.781E+01 -.208E-03 0.985E-04 -.294E-03
-.181E+03 0.700E+02 -.162E+03 0.198E+03 -.939E+02 0.180E+03 -.169E+02 0.241E+02 -.180E+02 -.214E-04 -.689E-05 0.136E-03
0.116E+03 0.259E+03 0.709E+01 -.143E+03 -.276E+03 0.241E+01 0.269E+02 0.169E+02 -.952E+01 0.778E-04 -.236E-03 -.147E-03
0.201E+03 -.271E+00 0.171E+03 -.211E+03 0.146E+02 -.199E+03 0.102E+02 -.140E+02 0.285E+02 -.155E-03 -.164E-03 0.912E-06
0.522E+02 -.154E+03 -.261E+03 -.167E+02 0.123E+03 0.310E+03 -.286E+02 0.149E+02 -.420E+02 0.125E-03 -.361E-03 0.294E-03
0.990E+02 -.973E+02 0.161E+03 -.102E+03 0.102E+03 -.165E+03 0.338E+01 -.453E+01 0.409E+01 0.413E-04 0.139E-03 -.275E-03
-.796E+02 -.132E+03 0.123E+03 0.800E+02 0.132E+03 -.123E+03 -.360E+00 0.235E+00 -.160E+00 -.144E-03 0.848E-04 -.140E-03
-.657E+02 -.195E+03 -.410E+02 0.654E+02 0.201E+03 0.427E+02 -.126E-01 -.636E+01 -.164E+01 -.445E-04 -.763E-04 0.247E-03
-.775E+02 -.873E+02 -.173E+03 0.774E+02 0.866E+02 0.173E+03 0.314E+00 0.427E+00 -.373E+00 -.960E-04 -.700E-04 0.156E-03
-.107E+03 0.170E+03 0.112E+03 0.112E+03 -.173E+03 -.114E+03 -.552E+01 0.333E+01 0.204E+01 0.189E-03 -.194E-03 0.463E-04
-.156E+03 0.102E+03 -.754E+02 0.155E+03 -.102E+03 0.758E+02 0.201E+00 -.378E+00 -.329E+00 0.116E-03 -.181E-04 -.983E-04
0.143E+03 0.144E+03 -.752E+02 -.145E+03 -.148E+03 0.803E+02 0.369E+01 0.186E+01 -.396E+01 -.312E-03 -.175E-03 0.259E-03
0.202E+03 -.107E+02 -.106E+02 -.204E+03 0.864E+01 0.705E+01 0.179E+01 0.596E+01 0.738E+00 -.588E-04 -.144E-03 0.868E-04
0.471E+02 0.212E+02 0.741E+02 -.500E+02 -.239E+02 -.781E+02 0.286E+01 0.269E+01 0.403E+01 -.862E-05 0.757E-05 -.559E-04
0.583E+02 -.593E+02 0.259E+00 -.620E+02 0.621E+02 0.269E+01 0.380E+01 -.282E+01 -.299E+01 0.397E-05 0.206E-04 -.518E-04
0.180E+02 -.579E+02 0.500E+02 -.204E+02 0.616E+02 -.532E+02 0.240E+01 -.368E+01 0.324E+01 -.473E-05 -.194E-04 0.106E-04
-.550E+02 0.107E+02 0.542E+02 0.587E+02 -.135E+02 -.572E+02 -.367E+01 0.278E+01 0.302E+01 -.108E-03 0.493E-04 0.132E-04
-.459E+02 -.565E+02 -.175E+02 0.487E+02 0.592E+02 0.214E+02 -.277E+01 -.270E+01 -.388E+01 -.781E-04 0.265E-05 -.828E-04
-.614E+02 -.627E+02 0.257E+02 0.652E+02 0.653E+02 -.289E+02 -.375E+01 -.269E+01 0.311E+01 -.350E-05 0.111E-05 0.133E-04
0.417E+02 -.670E+02 0.966E+00 -.465E+02 0.692E+02 -.196E+01 0.497E+01 -.222E+01 0.100E+01 -.332E-04 0.501E-06 0.287E-04
-.144E+02 -.728E+02 -.365E+02 0.146E+02 0.782E+02 0.379E+02 -.195E+00 -.533E+01 -.136E+01 -.301E-04 -.476E-04 0.245E-04
-.690E+02 0.102E+02 -.418E+02 0.737E+02 -.125E+02 0.430E+02 -.479E+01 0.227E+01 -.120E+01 -.609E-04 0.574E-05 0.616E-05
0.260E+02 0.120E+02 -.678E+02 -.299E+02 -.144E+02 0.710E+02 0.389E+01 0.246E+01 -.313E+01 -.561E-05 0.135E-04 0.133E-04
0.683E+01 0.833E+02 0.338E+02 -.839E+01 -.885E+02 -.355E+02 0.155E+01 0.517E+01 0.160E+01 0.623E-05 -.342E-04 -.158E-04
-.479E+02 0.371E+01 0.732E+02 0.500E+02 -.120E+01 -.777E+02 -.217E+01 -.250E+01 0.452E+01 0.264E-04 -.472E-04 -.264E-05
-.677E+02 0.442E+02 0.105E+02 0.721E+02 -.470E+02 -.121E+02 -.442E+01 0.277E+01 0.160E+01 -.111E-04 0.470E-04 -.157E-04
-.163E+01 0.496E+02 -.633E+02 -.432E+00 -.521E+02 0.677E+02 0.210E+01 0.251E+01 -.439E+01 0.347E-04 0.339E-04 -.883E-04
-.550E+02 -.289E+02 -.296E+02 0.566E+02 0.339E+02 0.312E+02 -.156E+01 -.506E+01 -.163E+01 0.253E-04 -.772E-04 -.349E-04
-.910E+01 0.435E+02 -.748E+02 0.122E+02 -.449E+02 0.788E+02 -.296E+01 0.987E+00 -.439E+01 -.301E-04 -.791E-05 0.473E-04
0.814E+02 0.214E+02 -.450E+02 -.897E+02 -.250E+02 0.510E+02 0.566E+01 0.148E+01 -.435E+01 -.109E-04 -.493E-04 0.651E-05
0.592E+02 -.298E+02 0.443E+02 -.592E+02 0.306E+02 -.446E+02 0.162E+01 -.113E+01 0.291E+01 -.221E-04 -.652E-04 -.936E-05
0.587E+02 -.120E+03 0.311E+02 -.723E+02 0.149E+03 -.483E+02 0.639E+01 -.123E+02 0.820E+01 0.196E-04 -.346E-04 0.436E-04
0.600E+02 0.768E+02 0.508E+01 -.630E+02 -.817E+02 -.636E+01 0.296E+01 0.467E+01 0.113E+01 -.781E-04 -.577E-04 -.980E-05
-----------------------------------------------------------------------------------------------
0.221E+02 -.403E+02 0.259E+02 -.192E-12 0.114E-12 -.986E-13 -.221E+02 0.403E+02 -.259E+02 -.811E-03 -.146E-02 0.822E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.73533 6.68948 5.77593 -0.582621 -0.128172 0.147245
7.23959 7.37461 4.38503 0.059210 0.080750 -0.187636
7.54633 7.28879 7.07137 0.147340 0.070926 0.119957
6.99148 5.07585 5.75158 0.018688 0.030241 -0.015204
5.10695 6.97789 5.90351 0.180819 0.342864 -0.198389
4.05096 8.67042 8.47996 6.927126 -16.058168 7.157644
6.58243 8.34766 3.56182 -0.038942 0.093810 0.054104
7.60990 9.28411 2.95568 0.026678 -0.001386 -0.011146
7.53781 8.68566 7.41083 -0.249152 0.176636 0.051310
7.85183 8.85789 8.88272 0.178688 -0.245662 -0.003582
8.19666 4.40532 5.35189 0.023338 -0.081438 -0.059328
9.21953 4.33052 6.47151 -0.084828 0.031438 0.117631
4.30038 6.63818 7.01969 1.453434 -1.695654 1.098375
3.41415 7.65668 7.52047 -0.024713 3.864417 -2.822231
6.02818 7.81896 2.76851 -0.015030 -0.039009 -0.011414
5.84281 8.90991 4.16082 0.031887 -0.042679 -0.044739
7.11462 10.02127 2.30527 -0.005064 -0.008002 0.004097
8.33764 8.72439 2.35035 -0.000235 0.004114 0.003891
8.15792 9.82660 3.74039 -0.007046 -0.000081 -0.008967
8.28455 9.21425 6.79340 0.045020 -0.040326 -0.061659
6.54248 9.12530 7.19255 0.126154 -0.074900 0.010450
7.89031 9.92366 9.13955 -0.005260 0.095793 0.031568
8.82831 8.40307 9.12032 -0.069217 0.063980 0.006500
7.08381 8.37340 9.50020 -0.035060 0.024932 0.013007
7.89488 3.39066 5.04258 -0.013773 0.036607 -0.007731
8.62625 4.90718 4.46646 -0.024667 0.007487 0.003096
10.10459 3.77059 6.13659 0.038261 -0.016084 -0.022137
8.79557 3.81818 7.34959 0.029791 0.022099 -0.040529
9.53457 5.33679 6.78285 0.023427 -0.017432 0.011364
4.92932 6.41580 7.91637 0.130833 -0.403233 -0.395431
2.63045 7.39986 8.10548 -2.672688 -2.054844 1.612274
2.84418 8.14332 6.48630 1.613063 -0.383853 2.625200
3.74127 9.27155 8.08434 -7.192354 16.508229 -9.034159
3.71252 5.73716 6.79324 -0.033107 -0.163401 -0.143429
-----------------------------------------------------------------------------------
total drift: -0.003742 0.004702 -0.009752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -186.1974908219 eV
energy without entropy= -186.2287055313 energy(sigma->0) = -186.20789573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.9 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.635 0.981 0.489 2.105
2 1.236 2.947 0.011 4.195
3 1.244 2.929 0.012 4.185
4 1.238 2.941 0.012 4.190
5 1.237 2.941 0.012 4.190
6 1.269 2.995 0.023 4.287
7 0.665 1.430 0.045 2.139
8 0.674 1.508 0.025 2.208
9 0.665 1.431 0.044 2.140
10 0.674 1.510 0.026 2.209
11 0.664 1.430 0.045 2.139
12 0.674 1.509 0.025 2.208
13 0.667 1.477 0.049 2.194
14 0.682 1.430 0.039 2.151
15 0.168 0.002 0.000 0.170
16 0.167 0.002 0.000 0.169
17 0.164 0.002 0.000 0.166
18 0.165 0.002 0.000 0.167
19 0.165 0.002 0.000 0.167
20 0.168 0.002 0.000 0.170
21 0.166 0.002 0.000 0.168
22 0.165 0.002 0.000 0.167
23 0.164 0.002 0.000 0.166
24 0.164 0.002 0.000 0.167
25 0.168 0.002 0.000 0.170
26 0.167 0.002 0.000 0.169
27 0.164 0.002 0.000 0.167
28 0.164 0.002 0.000 0.167
29 0.164 0.002 0.000 0.167
30 0.164 0.002 0.000 0.166
31 0.187 0.003 0.000 0.191
32 0.138 0.001 0.000 0.139
33 0.243 0.015 0.001 0.259
34 0.167 0.002 0.000 0.169
--------------------------------------------------
tot 15.61 27.52 0.86 43.98
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 -0.000 -0.001 0.000 -0.001
3 -0.000 -0.001 0.000 -0.001
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.000 0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 0.000 -0.000 -0.000 0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 0.000 -0.000 -0.000 0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 0.000 -0.000 -0.000 0.000
34 -0.000 0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 297356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2875. kBytes
fftplans : 20519. kBytes
grid : 73459. kBytes
one-center: 208. kBytes
wavefun : 170295. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 451.887
User time (sec): 317.164
System time (sec): 134.723
Elapsed time (sec): 454.253
Maximum memory used (kb): 828564.
Average memory used (kb): N/A
Minor page faults: 327673
Major page faults: 0
Voluntary context switches: 46603