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 2024.01.31 21:17:37
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 = 1.41 0.77 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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
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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.493 0.497 0.535- 26 1.90 24 1.96 25 1.97 2 2.54
2 0.592 0.587 0.432- 7 1.52 3 1.53 6 1.54 1 2.54
3 0.589 0.682 0.469- 9 1.08 8 1.09 2 1.53 4 1.53
4 0.655 0.684 0.548- 10 1.09 11 1.09 3 1.53 5 1.55
5 0.721 0.606 0.531- 13 1.09 12 1.09 6 1.54 4 1.55
6 0.691 0.563 0.443- 14 1.10 15 1.10 2 1.54 5 1.54
7 0.555 0.577 0.338- 18 1.10 17 1.10 16 1.10 2 1.52
8 0.612 0.727 0.417- 3 1.09
9 0.523 0.704 0.487- 3 1.08
10 0.688 0.748 0.553- 4 1.09
11 0.620 0.673 0.611- 4 1.09
12 0.790 0.629 0.526- 5 1.09
13 0.718 0.558 0.585- 5 1.09
14 0.704 0.491 0.440- 6 1.10
15 0.727 0.592 0.386- 6 1.10
16 0.594 0.618 0.292- 7 1.10
17 0.485 0.598 0.333- 7 1.10
18 0.558 0.508 0.315- 7 1.10
19 0.395 0.393 0.467- 24 0.87
20 0.375 0.555 0.635- 25 0.83
21 0.542 0.418 0.663- 26 0.89
22 0.293 0.495 0.431- 27 0.83
23 0.321 0.522 0.510- 27 0.98
24 0.451 0.385 0.481- 19 0.87 1 1.96
25 0.386 0.557 0.581- 20 0.83 1 1.97
26 0.558 0.471 0.641- 21 0.89 1 1.90
27 0.293 0.470 0.480- 22 0.83 23 0.98
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.492618420 0.496569590 0.535293930
0.592009030 0.587435830 0.432352690
0.589319860 0.682443870 0.469404150
0.654873220 0.683856050 0.547694530
0.721226660 0.606284700 0.530553250
0.690839220 0.562736170 0.442861180
0.554870590 0.576793660 0.338437980
0.612484890 0.726713610 0.416728640
0.522894740 0.704456890 0.487384590
0.688067290 0.748197700 0.552991150
0.619856620 0.673494700 0.610524760
0.790160040 0.629462370 0.525832060
0.718463920 0.558285030 0.585225740
0.704065070 0.490926470 0.440268440
0.726581270 0.592487790 0.386013990
0.593975690 0.618328620 0.292404480
0.485018500 0.598076390 0.333409200
0.558496290 0.507771540 0.314900090
0.394599600 0.392773240 0.466749430
0.374722710 0.554828810 0.634937110
0.542129050 0.418324130 0.663296610
0.293433840 0.494685240 0.431073110
0.321360230 0.521823850 0.509751120
0.450585450 0.385153500 0.480853170
0.385680980 0.557280230 0.580879750
0.558209760 0.470881220 0.640887860
0.293420940 0.470317810 0.480486710
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 56
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 1721 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 6 16 4
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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. 24.46 24.46 24.46*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 -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= -0.514E-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 = 118.71 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 78.0000 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 = 0.45E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.466318 0.881212 2.958615 0.217452
Thomas-Fermi vector in A = 1.456112
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 17
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.49261842 0.49656959 0.53529393
0.59200903 0.58743583 0.43235269
0.58931986 0.68244387 0.46940415
0.65487322 0.68385605 0.54769453
0.72122666 0.60628470 0.53055325
0.69083922 0.56273617 0.44286118
0.55487059 0.57679366 0.33843798
0.61248489 0.72671361 0.41672864
0.52289474 0.70445689 0.48738459
0.68806729 0.74819770 0.55299115
0.61985662 0.67349470 0.61052476
0.79016004 0.62946237 0.52583206
0.71846392 0.55828503 0.58522574
0.70406507 0.49092647 0.44026844
0.72658127 0.59248779 0.38601399
0.59397569 0.61832862 0.29240448
0.48501850 0.59807639 0.33340920
0.55849629 0.50777154 0.31490009
0.39459960 0.39277324 0.46674943
0.37472271 0.55482881 0.63493711
0.54212905 0.41832413 0.66329661
0.29343384 0.49468524 0.43107311
0.32136023 0.52182385 0.50975112
0.45058545 0.38515350 0.48085317
0.38568098 0.55728023 0.58087975
0.55820976 0.47088122 0.64088786
0.29342094 0.47031781 0.48048671
position of ions in cartesian coordinates (Angst):
7.38927630 7.44854385 8.02940895
8.88013545 8.81153745 6.48529035
8.83979790 10.23665805 7.04106225
9.82309830 10.25784075 8.21541795
10.81839990 9.09427050 7.95829875
10.36258830 8.44104255 6.64291770
8.32305885 8.65190490 5.07656970
9.18727335 10.90070415 6.25092960
7.84342110 10.56685335 7.31076885
10.32100935 11.22296550 8.29486725
9.29784930 10.10242050 9.15787140
11.85240060 9.44193555 7.88748090
10.77695880 8.37427545 8.77838610
10.56097605 7.36389705 6.60402660
10.89871905 8.88731685 5.79020985
8.90963535 9.27492930 4.38606720
7.27527750 8.97114585 5.00113800
8.37744435 7.61657310 4.72350135
5.91899400 5.89159860 7.00124145
5.62084065 8.32243215 9.52405665
8.13193575 6.27486195 9.94944915
4.40150760 7.42027860 6.46609665
4.82040345 7.82735775 7.64626680
6.75878175 5.77730250 7.21279755
5.78521470 8.35920345 8.71319625
8.37314640 7.06321830 9.61331790
4.40131410 7.05476715 7.20730065
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 179028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2931. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 78.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1622
Maximum index for augmentation-charges 1643 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6497641E+03 (-0.2095656E+04)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9181.61326160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.42722589
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = -0.04808530
eigenvalues EBANDS = -616.33157932
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 649.76406617 eV
energy without entropy = 649.81215146 energy(sigma->0) = 649.78009460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5347285E+03 (-0.4950205E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9181.61326160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.42722589
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159734
eigenvalues EBANDS = -1151.11974954
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.03557858 eV
energy without entropy = 115.02398124 energy(sigma->0) = 115.03171280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2536143E+03 (-0.2519688E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9181.61326160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.42722589
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1404.73404651
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.57871992 eV
energy without entropy = -138.59031573 energy(sigma->0) = -138.58258519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2258806E+02 (-0.2251076E+02)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9181.61326160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.42722589
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1427.32210622
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.16677963 eV
energy without entropy = -161.17837544 energy(sigma->0) = -161.17064490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6149996E+00 (-0.6147360E+00)
number of electron 77.9999958 magnetization
augmentation part 12.0174435 magnetization
Broyden mixing:
rms(total) = 0.23712E+01 rms(broyden)= 0.23692E+01
rms(prec ) = 0.27827E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9181.61326160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.42722589
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1427.93710583
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.78177924 eV
energy without entropy = -161.79337505 energy(sigma->0) = -161.78564451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1773952E+02 (-0.4813439E+01)
number of electron 77.9999961 magnetization
augmentation part 11.2290740 magnetization
Broyden mixing:
rms(total) = 0.10499E+01 rms(broyden)= 0.10491E+01
rms(prec ) = 0.11715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9343.84060062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.64148223
PAW double counting = 4869.73679092 -4917.03423945
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1257.87126089
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.04226094 eV
energy without entropy = -144.05385676 energy(sigma->0) = -144.04612621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1616607E+01 (-0.6498795E+00)
number of electron 77.9999963 magnetization
augmentation part 11.1019538 magnetization
Broyden mixing:
rms(total) = 0.60154E+00 rms(broyden)= 0.60143E+00
rms(prec ) = 0.65887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
1.1785 1.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9405.06201908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.72056841
PAW double counting = 5949.72189726 -5998.81342414
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -1196.31824363
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.42565427 eV
energy without entropy = -142.43725015 energy(sigma->0) = -142.42951957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.6526718E+00 (-0.9143981E-01)
number of electron 77.9999963 magnetization
augmentation part 11.1059070 magnetization
Broyden mixing:
rms(total) = 0.14379E+00 rms(broyden)= 0.14372E+00
rms(prec ) = 0.18393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
2.3609 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9450.07728044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.91704085
PAW double counting = 6934.71819781 -6986.31591312
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -1150.34059460
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.77298252 eV
energy without entropy = -141.78457846 energy(sigma->0) = -141.77684783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.9409327E-01 (-0.1995326E-01)
number of electron 77.9999963 magnetization
augmentation part 11.0800435 magnetization
Broyden mixing:
rms(total) = 0.56528E-01 rms(broyden)= 0.56483E-01
rms(prec ) = 0.90873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
2.2114 1.6873 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9472.82140420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.83857069
PAW double counting = 7216.39919971 -7268.29236757
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1128.12845475
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.67888925 eV
energy without entropy = -141.69048507 energy(sigma->0) = -141.68275452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1616916E-01 (-0.3612177E-02)
number of electron 77.9999963 magnetization
augmentation part 11.0758963 magnetization
Broyden mixing:
rms(total) = 0.31584E-01 rms(broyden)= 0.31564E-01
rms(prec ) = 0.61355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2589 1.7032 1.0176 1.1814 1.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9481.90110352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.93677588
PAW double counting = 7187.47967476 -7239.21974631
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1119.28388775
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.66272009 eV
energy without entropy = -141.67431590 energy(sigma->0) = -141.66658536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.7337819E-02 (-0.1045290E-02)
number of electron 77.9999963 magnetization
augmentation part 11.0816468 magnetization
Broyden mixing:
rms(total) = 0.17901E-01 rms(broyden)= 0.17891E-01
rms(prec ) = 0.43209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
2.4956 2.4956 1.1467 1.1467 0.9813 0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9489.63356985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.04593146
PAW double counting = 7182.13703912 -7233.87171521
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1111.65863463
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.65538227 eV
energy without entropy = -141.66697808 energy(sigma->0) = -141.65924754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.3121037E-02 (-0.9559086E-03)
number of electron 77.9999963 magnetization
augmentation part 11.0801994 magnetization
Broyden mixing:
rms(total) = 0.12186E-01 rms(broyden)= 0.12183E-01
rms(prec ) = 0.26191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
3.0120 2.5923 1.2653 1.2653 0.9257 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9500.72023366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.19192087
PAW double counting = 7154.98626615 -7206.57942499
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1100.85635646
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.65226123 eV
energy without entropy = -141.66385704 energy(sigma->0) = -141.65612650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3838656E-02 (-0.5796659E-03)
number of electron 77.9999963 magnetization
augmentation part 11.0780261 magnetization
Broyden mixing:
rms(total) = 0.10368E-01 rms(broyden)= 0.10363E-01
rms(prec ) = 0.17853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
3.5092 2.5035 1.9041 1.2516 0.9492 0.9492 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9507.30386949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.27071867
PAW double counting = 7148.11746270 -7199.64408021
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.42189841
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.65609989 eV
energy without entropy = -141.66769570 energy(sigma->0) = -141.65996516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.8083713E-02 (-0.2337922E-03)
number of electron 77.9999963 magnetization
augmentation part 11.0793246 magnetization
Broyden mixing:
rms(total) = 0.55245E-02 rms(broyden)= 0.55208E-02
rms(prec ) = 0.10393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7515
4.5268 2.4415 2.1469 1.2800 1.2800 0.9899 0.9899 1.0542 1.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9510.62480437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.28574526
PAW double counting = 7149.63533210 -7201.16262923
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1091.12339422
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.66418360 eV
energy without entropy = -141.67577941 energy(sigma->0) = -141.66804887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6816738E-02 (-0.9033146E-04)
number of electron 77.9999963 magnetization
augmentation part 11.0789422 magnetization
Broyden mixing:
rms(total) = 0.37232E-02 rms(broyden)= 0.37205E-02
rms(prec ) = 0.66599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8594
5.6988 2.7151 2.2880 1.6303 1.1405 1.1405 0.9740 0.9740 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9512.39730043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.28688623
PAW double counting = 7150.03508488 -7201.55669832
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1089.36453955
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.67100034 eV
energy without entropy = -141.68259615 energy(sigma->0) = -141.67486561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5774248E-02 (-0.5217364E-04)
number of electron 77.9999963 magnetization
augmentation part 11.0791691 magnetization
Broyden mixing:
rms(total) = 0.21190E-02 rms(broyden)= 0.21182E-02
rms(prec ) = 0.38962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
6.3531 3.1066 2.3419 1.5790 1.5790 1.0386 1.0386 1.1393 1.1393 0.9610
0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.00011109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.27187917
PAW double counting = 7150.73849048 -7202.26339119
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.74920881
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.67677459 eV
energy without entropy = -141.68837040 energy(sigma->0) = -141.68063986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4149554E-02 (-0.4533340E-04)
number of electron 77.9999963 magnetization
augmentation part 11.0788361 magnetization
Broyden mixing:
rms(total) = 0.19354E-02 rms(broyden)= 0.19339E-02
rms(prec ) = 0.27292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0046
7.1977 3.5732 2.2466 2.2466 1.4391 1.1069 1.1069 1.1754 0.9553 0.9553
1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.30294133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26667722
PAW double counting = 7151.97130827 -7203.50040606
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.44112908
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68092414 eV
energy without entropy = -141.69251995 energy(sigma->0) = -141.68478941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1561220E-02 (-0.1437647E-04)
number of electron 77.9999963 magnetization
augmentation part 11.0790157 magnetization
Broyden mixing:
rms(total) = 0.73839E-03 rms(broyden)= 0.73685E-03
rms(prec ) = 0.12796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0644
7.7090 4.0058 2.4411 2.4411 1.4855 1.3234 1.3234 1.1001 1.1001 0.9521
0.9521 1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.32554267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26182827
PAW double counting = 7151.94426350 -7203.47589282
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.41270850
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68248536 eV
energy without entropy = -141.69408117 energy(sigma->0) = -141.68635063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8215725E-03 (-0.7204526E-05)
number of electron 77.9999963 magnetization
augmentation part 11.0788836 magnetization
Broyden mixing:
rms(total) = 0.82538E-03 rms(broyden)= 0.82481E-03
rms(prec ) = 0.10680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0769
8.0839 4.5082 2.5254 2.5254 1.6441 1.6441 1.0836 1.0836 0.9935 0.9935
1.0661 1.0661 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.35392074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26206411
PAW double counting = 7151.45719820 -7202.98569568
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.38851969
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68330693 eV
energy without entropy = -141.69490274 energy(sigma->0) = -141.68717220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2308232E-03 (-0.1254696E-05)
number of electron 77.9999963 magnetization
augmentation part 11.0789167 magnetization
Broyden mixing:
rms(total) = 0.31799E-03 rms(broyden)= 0.31747E-03
rms(prec ) = 0.52606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0848
8.2730 4.8824 2.6838 2.5054 1.6443 1.6443 1.1227 1.1227 1.2063 1.2063
1.0136 1.0136 1.0776 0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.33494832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26064901
PAW double counting = 7151.29164765 -7202.82050550
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.40594745
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68353776 eV
energy without entropy = -141.69513357 energy(sigma->0) = -141.68740303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1662371E-03 (-0.1009223E-05)
number of electron 77.9999963 magnetization
augmentation part 11.0789155 magnetization
Broyden mixing:
rms(total) = 0.31070E-03 rms(broyden)= 0.31032E-03
rms(prec ) = 0.42345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0976
8.4413 5.3127 2.9834 2.4418 1.9506 1.6227 1.6227 1.1069 1.1069 0.9993
0.9993 1.0876 1.0876 0.9467 0.9467 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.34246338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26066640
PAW double counting = 7151.26515088 -7202.79428867
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.39833609
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68370399 eV
energy without entropy = -141.69529980 energy(sigma->0) = -141.68756926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7258411E-04 (-0.2663083E-06)
number of electron 77.9999963 magnetization
augmentation part 11.0789057 magnetization
Broyden mixing:
rms(total) = 0.17035E-03 rms(broyden)= 0.17022E-03
rms(prec ) = 0.24625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0928
8.5563 5.4959 3.1744 2.5422 2.2371 1.6300 1.1549 1.1549 1.3266 1.1450
1.1450 1.0257 1.0257 0.9582 0.9582 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.35971337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26107516
PAW double counting = 7151.23810433 -7202.76713852
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.38167103
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68377658 eV
energy without entropy = -141.69537239 energy(sigma->0) = -141.68764185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4208631E-04 (-0.1734990E-06)
number of electron 77.9999963 magnetization
augmentation part 11.0789009 magnetization
Broyden mixing:
rms(total) = 0.83292E-04 rms(broyden)= 0.83007E-04
rms(prec ) = 0.13322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1539
8.6849 5.8993 3.8484 2.6491 2.3839 1.8901 1.5136 1.5136 1.1456 1.1456
1.0951 1.0951 1.0337 1.0337 0.9307 0.9307 0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.36245987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26100412
PAW double counting = 7151.25832704 -7202.78734662
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.37891018
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68381866 eV
energy without entropy = -141.69541448 energy(sigma->0) = -141.68768393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1983169E-04 (-0.7966745E-07)
number of electron 77.9999963 magnetization
augmentation part 11.0789047 magnetization
Broyden mixing:
rms(total) = 0.70794E-04 rms(broyden)= 0.70766E-04
rms(prec ) = 0.94131E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1407
8.7407 6.1497 4.1499 2.6261 2.4905 2.0277 1.1670 1.1670 1.4607 1.4607
1.1053 1.1053 1.0221 1.0221 1.0922 1.0922 0.9510 0.9510 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.36535514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26082649
PAW double counting = 7151.29392822 -7202.82321826
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.37558665
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68383850 eV
energy without entropy = -141.69543431 energy(sigma->0) = -141.68770377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5578078E-05 (-0.2340443E-07)
number of electron 77.9999963 magnetization
augmentation part 11.0789047 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5497.99706605
-Hartree energ DENC = -9513.36668112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.26083491
PAW double counting = 7151.30041427 -7202.82963893
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1088.37434006
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.68384407 eV
energy without entropy = -141.69543989 energy(sigma->0) = -141.68770934
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0810 2 -59.2381 3 -58.3384 4 -58.1246 5 -58.0697
6 -58.3883 7 -58.3919 8 -41.7078 9 -41.6987 10 -41.4073
11 -41.3459 12 -41.3194 13 -41.1796 14 -41.5668 15 -41.6659
16 -41.7544 17 -41.7383 18 -41.6409 19 -45.1184 20 -47.6847
21 -45.6852 22 -47.3884 23 -43.4535 24 -79.3977 25 -80.3390
26 -80.0044 27 -79.8903
E-fermi : -5.5813 XC(G=0): -0.9613 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5875 2.00000
2 -26.3376 2.00000
3 -25.9459 2.00000
4 -25.6237 2.00000
5 -25.5259 2.00000
6 -25.4785 2.00000
7 -24.7811 2.00000
8 -23.8034 2.00000
9 -23.3682 2.00000
10 -20.7902 2.00000
11 -18.3253 2.00000
12 -17.4639 2.00000
13 -16.0404 2.00000
14 -13.7440 2.00000
15 -13.6967 2.00000
16 -13.0814 2.00000
17 -12.6281 2.00000
18 -11.6703 2.00000
19 -11.5116 2.00000
20 -11.2584 2.00000
21 -11.1399 2.00000
22 -10.2158 2.00000
23 -10.1770 2.00000
24 -9.7626 2.00000
25 -9.7100 2.00000
26 -8.8588 2.00000
27 -8.7338 2.00000
28 -8.1251 2.00000
29 -8.0666 2.00000
30 -7.9325 2.00000
31 -7.9192 2.00000
32 -7.7702 2.00000
33 -7.6469 2.00000
34 -7.3780 2.00000
35 -7.2637 2.00000
36 -6.9663 2.00000
37 -6.5962 2.00000
38 -6.5128 2.00000
39 -5.7497 2.00000
40 -2.2239 -0.00000
41 -0.4164 -0.00000
42 -0.3496 -0.00000
43 -0.0101 0.00000
44 0.0835 0.00000
45 0.3929 0.00000
46 0.5465 0.00000
47 0.5779 0.00000
48 0.6743 0.00000
49 0.7678 0.00000
50 0.8117 0.00000
51 0.9155 0.00000
52 0.9489 0.00000
53 1.1364 0.00000
54 1.1933 0.00000
55 1.2639 0.00000
56 1.2961 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
-25.143 -0.005 -0.023 0.008 -0.006 7.624 0.003 0.011
-0.005 -25.115 0.003 0.023 -0.012 0.003 7.611 -0.002
-0.023 0.003 -25.107 0.005 0.001 0.011 -0.002 7.607
0.008 0.023 0.005 -25.114 -0.005 -0.004 -0.011 -0.002
-0.006 -0.012 0.001 -0.005 -25.148 0.003 0.006 -0.000
7.624 0.003 0.011 -0.004 0.003 2.395 0.000 -0.004
0.003 7.611 -0.002 -0.011 0.006 0.000 2.401 0.000
0.011 -0.002 7.607 -0.002 -0.000 -0.004 0.000 2.403
-0.004 -0.011 -0.002 7.611 0.002 0.001 0.004 0.001
0.003 0.006 -0.000 0.002 7.626 -0.001 -0.002 -0.000
0.001 -0.000 0.001 0.001 0.000 -0.006 -0.003 -0.001
-0.004 -0.001 -0.004 -0.001 -0.000 0.009 0.005 0.003
-0.007 0.004 -0.001 -0.000 -0.001 -0.002 0.008 0.001
-0.000 0.001 0.005 -0.006 0.000 0.002 -0.004 0.007
0.001 -0.000 0.004 0.004 -0.006 -0.004 0.002 0.001
-0.011 0.005 -0.001 -0.001 -0.001 -0.003 0.014 0.002
-0.001 0.002 0.007 -0.009 0.001 0.004 -0.007 0.013
0.003 -0.001 0.007 0.007 -0.010 -0.007 0.004 0.002
total augmentation occupancy for first ion, spin component: 1
2.004 0.001 0.000 0.000 -0.001 0.018 0.004 -0.000 0.002 -0.007 0.001 0.000 -0.028 -0.118 0.047 0.015
0.001 2.004 -0.001 -0.001 -0.000 0.004 0.018 -0.006 -0.004 -0.004 -0.003 0.003 -0.105 -0.046 -0.120 0.066
0.000 -0.001 2.004 0.001 0.000 -0.000 -0.006 0.017 0.009 0.001 0.004 0.003 -0.011 0.027 0.063 0.006
0.000 -0.001 0.001 2.005 0.000 0.002 -0.004 0.009 0.024 -0.001 0.004 0.004 -0.120 0.137 0.050 0.072
-0.001 -0.000 0.000 0.000 2.003 -0.007 -0.004 0.001 -0.001 0.014 0.001 0.001 0.074 0.077 0.055 -0.046
0.018 0.004 -0.000 0.002 -0.007 0.110 0.006 0.006 0.015 -0.044 0.006 -0.011 -0.284 -0.326 0.124 0.103
0.004 0.018 -0.006 -0.004 -0.004 0.006 0.103 -0.023 -0.009 -0.030 0.005 0.011 -0.129 -0.199 -0.343 0.039
-0.000 -0.006 0.017 0.009 0.001 0.006 -0.023 0.098 0.052 0.006 0.021 0.001 -0.011 0.287 0.317 0.006
0.002 -0.004 0.009 0.024 -0.001 0.015 -0.009 0.052 0.134 -0.005 0.026 0.013 -0.355 0.245 0.372 0.104
-0.007 -0.004 0.001 -0.001 0.014 -0.044 -0.030 0.006 -0.005 0.087 0.008 0.003 0.284 0.239 -0.030 -0.101
0.001 -0.003 0.004 0.004 0.001 0.006 0.005 0.021 0.026 0.008 1.722 0.095 -0.146 0.199 -0.024 0.095
0.000 0.003 0.003 0.004 0.001 -0.011 0.011 0.001 0.013 0.003 0.095 0.016 -0.055 0.100 -0.051 0.019
-0.028 -0.105 -0.011 -0.120 0.074 -0.284 -0.129 -0.011 -0.355 0.284 -0.146 -0.055 3.754 0.427 -0.301 -1.226
-0.118 -0.046 0.027 0.137 0.077 -0.326 -0.199 0.287 0.245 0.239 0.199 0.100 0.427 4.259 0.576 -0.212
0.047 -0.120 0.063 0.050 0.055 0.124 -0.343 0.317 0.372 -0.030 -0.024 -0.051 -0.301 0.576 4.061 0.171
0.015 0.066 0.006 0.072 -0.046 0.103 0.039 0.006 0.104 -0.101 0.095 0.019 -1.226 -0.212 0.171 0.430
0.071 0.026 -0.012 -0.085 -0.047 0.103 0.071 -0.099 -0.083 -0.086 -0.135 -0.036 -0.211 -1.396 -0.271 0.088
-0.030 0.072 -0.037 -0.028 -0.035 -0.048 0.104 -0.114 -0.136 0.012 0.041 0.017 0.170 -0.270 -1.367 -0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 3020.69582 1171.53797 1305.75939 803.55412 56.05693 278.36670
Hartree 4288.14297 2619.84471 2605.38084 743.00666 19.07092 152.48115
E(xc) -333.27858 -333.49553 -333.10555 0.11647 0.18060 0.44298
Local -8252.88833 -4727.88869 -4818.79388 -1536.01983 -94.01418 -427.14412
n-local -108.05457 -109.36214 -106.09083 -0.46407 2.81495 3.01692
augment 210.07393 209.55227 207.22117 -0.71927 1.08884 -0.80735
Kinetic 1174.32060 1166.64544 1152.63721 -11.21729 10.35209 -2.47716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.7500291 4.5722175 20.7465350 -1.7432038 -4.4498504 3.8791043
in kB 3.2043685 2.1705195 9.8487787 -0.8275323 -2.1124294 1.8414853
external PRESSURE = 5.0745555 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.343E+02 0.735E+02 0.564E+01 0.398E+02 -.721E+02 -.113E+02 -.387E+01 -.224E+00 0.278E+01 0.965E-04 0.738E-04 -.149E-03
-.953E+01 -.645E+01 0.109E+03 0.969E+01 0.651E+01 -.108E+03 -.738E+00 -.295E+00 0.188E+00 0.810E-04 0.357E-04 0.171E-03
0.382E+02 -.237E+03 0.488E+02 -.383E+02 0.237E+03 -.480E+02 0.148E+00 -.390E+00 -.487E+00 0.181E-03 -.112E-03 0.158E-03
-.865E+02 -.195E+03 -.131E+03 0.870E+02 0.195E+03 0.132E+03 -.375E+00 -.799E-01 -.355E+00 0.724E-05 -.233E-03 -.146E-03
-.230E+03 -.148E+02 -.894E+02 0.230E+03 0.148E+02 0.900E+02 -.265E+00 0.105E+00 -.702E+00 -.305E-03 0.110E-03 -.826E-04
-.205E+03 0.785E+02 0.113E+03 0.205E+03 -.790E+02 -.112E+03 -.636E+00 0.225E+00 -.445E+00 -.496E-04 0.142E-03 0.179E-03
0.304E+02 -.128E+02 0.244E+03 -.304E+02 0.124E+02 -.244E+03 -.153E+00 0.152E+00 0.362E+00 -.518E-04 -.389E-04 -.682E-04
-.188E+02 -.819E+02 0.579E+02 0.207E+02 0.858E+02 -.624E+02 -.174E+01 -.348E+01 0.404E+01 0.153E-04 -.261E-04 0.167E-04
0.625E+02 -.696E+02 -.798E+01 -.682E+02 0.716E+02 0.952E+01 0.529E+01 -.179E+01 -.143E+01 0.858E-05 -.229E-04 0.164E-04
-.429E+02 -.859E+02 -.215E+02 0.456E+02 0.913E+02 0.220E+02 -.258E+01 -.502E+01 -.461E+00 -.181E-04 -.596E-04 -.140E-04
0.112E+02 -.316E+02 -.830E+02 -.140E+02 0.308E+02 0.883E+02 0.268E+01 0.767E+00 -.493E+01 0.405E-05 -.249E-04 -.390E-04
-.926E+02 -.244E+02 -.676E+01 0.981E+02 0.262E+02 0.644E+01 -.531E+01 -.175E+01 0.316E+00 -.886E-04 0.615E-05 -.997E-05
-.457E+02 0.381E+02 -.658E+02 0.454E+02 -.420E+02 0.702E+02 0.201E+00 0.374E+01 -.429E+01 -.490E-04 0.248E-04 -.309E-04
-.516E+02 0.773E+02 0.213E+02 0.527E+02 -.830E+02 -.216E+02 -.104E+01 0.548E+01 0.197E+00 -.199E-04 -.591E-05 0.694E-05
-.684E+02 -.185E+02 0.706E+02 0.711E+02 0.207E+02 -.749E+02 -.271E+01 -.213E+01 0.418E+01 -.158E-04 0.111E-04 0.126E-04
-.283E+02 -.386E+02 0.811E+02 0.313E+02 0.418E+02 -.846E+02 -.287E+01 -.306E+01 0.347E+01 -.101E-06 0.543E-05 -.178E-04
0.646E+02 -.281E+02 0.525E+02 -.699E+02 0.298E+02 -.529E+02 0.524E+01 -.159E+01 0.448E+00 -.428E-04 0.498E-05 -.190E-04
-.404E+01 0.594E+02 0.675E+02 0.432E+01 -.648E+02 -.694E+02 -.247E+00 0.529E+01 0.183E+01 -.717E-05 -.412E-04 -.164E-04
0.105E+03 0.501E+02 0.489E+02 -.124E+03 -.479E+02 -.535E+02 0.115E+02 -.134E+01 0.292E+01 -.115E-04 0.269E-04 -.526E-05
0.606E+02 -.178E+02 -.142E+03 -.659E+02 0.169E+02 0.168E+03 0.292E+01 0.459E+00 -.134E+02 0.173E-04 0.312E-05 0.578E-04
0.708E+01 0.116E+03 -.886E+02 -.112E+02 -.131E+03 0.953E+02 0.280E+01 0.975E+01 -.435E+01 -.311E-04 -.103E-03 0.503E-04
0.457E+02 -.409E+02 0.118E+03 -.466E+02 0.516E+02 -.143E+03 0.216E-01 -.610E+01 0.124E+02 0.315E-04 -.529E-04 0.656E-04
0.405E+02 -.632E+02 -.132E+02 -.374E+02 0.692E+02 0.186E+02 -.315E+01 -.606E+01 -.350E+01 -.877E-05 -.836E-04 -.428E-04
0.342E+02 0.456E+03 0.152E+03 0.346E+01 -.483E+03 -.151E+03 -.302E+02 0.259E+02 0.471E+00 0.118E-03 0.102E-03 0.504E-04
0.314E+03 -.241E+03 -.185E+03 -.319E+03 0.256E+03 0.141E+03 0.745E+01 -.128E+02 0.322E+02 0.193E-03 -.313E-04 0.648E-04
-.218E+03 0.113E+03 -.410E+03 0.245E+03 -.761E+02 0.415E+03 -.252E+02 -.324E+02 -.539E+01 -.112E-03 -.182E-03 0.485E-04
0.348E+03 0.129E+03 0.541E+02 -.364E+03 -.177E+03 -.186E+02 0.156E+02 0.434E+02 -.257E+02 0.144E-03 -.206E-03 0.274E-04
-----------------------------------------------------------------------------------------------
0.273E+02 -.168E+02 -.285E+00 -.171E-12 0.853E-13 -.320E-12 -.273E+02 0.167E+02 0.274E+00 0.855E-04 -.677E-03 0.284E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.38928 7.44854 8.02941 1.599275 1.117475 -2.892534
8.88014 8.81154 6.48529 -0.580361 -0.243684 0.366284
8.83980 10.23666 7.04106 0.008104 -0.529072 0.237862
9.82310 10.25784 8.21542 0.070242 -0.165791 -0.102895
10.81840 9.09427 7.95830 -0.072691 0.075618 -0.108906
10.36259 8.44104 6.64292 -0.473553 -0.283473 0.403440
8.32306 8.65190 5.07657 -0.161727 -0.193620 0.404909
9.18727 10.90070 6.25093 0.202371 0.341391 -0.471936
7.84342 10.56685 7.31077 -0.478918 0.227217 0.106084
10.32101 11.22297 8.29487 0.172311 0.291320 0.032462
9.29785 10.10242 9.15787 -0.164550 -0.063847 0.305141
11.85240 9.44194 7.88748 0.186428 0.067005 0.004973
10.77696 8.37428 8.77839 -0.013797 -0.161378 0.161720
10.56098 7.36390 6.60403 0.028780 -0.132833 -0.029476
10.89872 8.88732 5.79021 -0.006033 0.096882 -0.193366
8.90964 9.27493 4.38607 0.121996 0.111823 -0.101136
7.27528 8.97115 5.00114 -0.063665 0.069228 -0.002324
8.37744 7.61657 4.72350 0.031136 -0.138115 -0.042632
5.91899 5.89160 7.00124 -7.317350 0.869315 -1.670492
5.62084 8.32243 9.52406 -2.418319 -0.492856 12.202110
8.13194 6.27486 9.94945 -1.292161 -4.992133 2.351905
4.40151 7.42028 6.46610 -0.923846 4.625478 -12.456626
4.82040 7.82736 7.64627 -0.029093 -0.093458 1.922306
6.75878 5.77730 7.21280 7.453847 -1.487059 1.678084
5.78521 8.35920 8.71320 2.247055 1.845320 -11.394472
8.37315 7.06322 9.61332 2.331358 4.232878 -0.449817
4.40131 7.05477 7.20730 -0.456841 -4.993631 9.739333
-----------------------------------------------------------------------------------
total drift: -0.007864 -0.001794 -0.010509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -141.6838440736 eV
energy without entropy= -141.6954398851 energy(sigma->0) = -141.68770934
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.918 0.985 10.117 12.020
2 0.675 1.352 0.029 2.056
3 0.676 1.499 0.031 2.206
4 0.670 1.492 0.029 2.192
5 0.669 1.488 0.029 2.187
6 0.673 1.483 0.030 2.186
7 0.673 1.504 0.026 2.204
8 0.168 0.002 0.000 0.171
9 0.169 0.002 0.000 0.172
10 0.169 0.002 0.000 0.171
11 0.169 0.002 0.000 0.171
12 0.168 0.002 0.000 0.170
13 0.167 0.002 0.000 0.170
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.164 0.002 0.000 0.167
17 0.166 0.002 0.000 0.168
18 0.165 0.002 0.000 0.168
19 0.189 0.010 0.001 0.200
20 0.212 0.012 0.001 0.224
21 0.185 0.009 0.001 0.194
22 0.218 0.012 0.001 0.232
23 0.150 0.007 0.000 0.157
24 1.258 2.946 0.013 4.217
25 1.249 3.024 0.014 4.286
26 1.257 2.950 0.013 4.220
27 1.261 3.042 0.022 4.325
--------------------------------------------------
tot 12.77 21.84 10.36 44.97
total amount of memory used by VASP MPI-rank0 179028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2931. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 29.069
User time (sec): 24.161
System time (sec): 4.908
Elapsed time (sec): 40.038
Maximum memory used (kb): 575000.
Average memory used (kb): N/A
Minor page faults: 192884
Major page faults: 0
Voluntary context switches: 9522