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 21:03:09
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 = 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 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
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 N 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 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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 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 0.540 0.529 0.517- 4 2.06 3 2.06 7 2.20
2 0.562 0.692 0.416- 21 1.24 5 1.36 6 1.41
3 0.407 0.495 0.526- 10 1.45 11 1.45 1 2.06
4 0.591 0.416 0.458- 12 1.44 13 1.45 1 2.06
5 0.631 0.746 0.436- 15 1.05 14 1.07 16 1.08 2 1.36
6 0.557 0.680 0.323- 18 1.05 19 1.06 17 1.09 2 1.41
7 0.606 0.565 0.644- 28 1.10 8 1.52 9 1.52 1 2.20
8 0.703 0.592 0.634- 23 1.09 22 1.10 24 1.10 7 1.52
9 0.593 0.491 0.712- 27 1.10 26 1.10 25 1.10 7 1.52
10 0.384 0.406 0.555- 29 1.10 31 1.11 30 1.11 3 1.45
11 0.345 0.562 0.558- 33 1.10 32 1.11 34 1.11 3 1.45
12 0.684 0.393 0.465- 35 1.10 36 1.10 37 1.11 4 1.44
13 0.550 0.383 0.377- 39 1.10 40 1.11 38 1.11 4 1.45
14 0.633 0.755 0.507- 5 1.07
15 0.693 0.721 0.414- 5 1.05
16 0.625 0.809 0.402- 5 1.08
17 0.550 0.741 0.285- 6 1.09
18 0.502 0.639 0.308- 6 1.05
19 0.615 0.649 0.295- 6 1.06
20 0.386 0.698 0.391- 41 0.91
21 0.485 0.723 0.423- 41 0.96 2 1.24
22 0.746 0.537 0.613- 8 1.10
23 0.712 0.647 0.586- 8 1.09
24 0.729 0.616 0.699- 8 1.10
25 0.619 0.512 0.777- 9 1.10
26 0.628 0.430 0.693- 9 1.10
27 0.522 0.474 0.722- 9 1.10
28 0.566 0.623 0.664- 7 1.10
29 0.434 0.357 0.533- 10 1.10
30 0.378 0.400 0.629- 10 1.11
31 0.319 0.386 0.527- 10 1.11
32 0.277 0.547 0.532- 11 1.11
33 0.363 0.629 0.535- 11 1.10
34 0.339 0.563 0.632- 11 1.11
35 0.712 0.416 0.528- 12 1.10
36 0.691 0.320 0.463- 12 1.10
37 0.725 0.420 0.410- 12 1.11
38 0.583 0.408 0.315- 13 1.11
39 0.479 0.401 0.374- 13 1.10
40 0.554 0.309 0.375- 13 1.11
41 0.422 0.720 0.434- 20 0.91 21 0.96
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)
0.540469450 0.529153980 0.517375400
0.561713480 0.691724770 0.415833300
0.407497790 0.495201040 0.525862870
0.590558660 0.416219030 0.458070150
0.631231050 0.746347280 0.435960510
0.557355800 0.679665920 0.322503590
0.605734680 0.565014240 0.643918350
0.702935560 0.592467690 0.634108680
0.592727990 0.490826410 0.712025710
0.384152370 0.405945300 0.555267000
0.344751720 0.561528070 0.558155110
0.683667390 0.392769210 0.464914240
0.549910420 0.382928240 0.376784720
0.632595960 0.755344360 0.506569500
0.692671290 0.721012850 0.413725400
0.624525840 0.808980370 0.401638930
0.550096010 0.741490590 0.285401500
0.502275030 0.639173550 0.308315710
0.614650190 0.649070870 0.295437160
0.385649510 0.698206980 0.390854220
0.485356700 0.722666950 0.422835700
0.745530150 0.536667700 0.613086770
0.712229440 0.646559350 0.586094160
0.728576920 0.615871380 0.698794240
0.619216100 0.511579140 0.777309440
0.628232230 0.429694390 0.692623150
0.522303260 0.473682650 0.721672000
0.566231970 0.623417960 0.664442220
0.433983190 0.357375950 0.532664230
0.378255110 0.399942790 0.628860870
0.318731860 0.386417790 0.527227050
0.277170060 0.546821630 0.532365500
0.363006340 0.628537220 0.535047910
0.339302110 0.562970450 0.631963560
0.711928400 0.415932370 0.528336310
0.691285600 0.319538090 0.462744120
0.725052440 0.419950900 0.410330920
0.582503590 0.407909510 0.315407270
0.479252880 0.401402610 0.373934410
0.553762940 0.309337850 0.374556270
0.422191290 0.720222190 0.433957940
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
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
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= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 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 3 9 27 1
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
ROPT = -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 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
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 23
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)
0.54046945 0.52915398 0.51737540
0.56171348 0.69172477 0.41583330
0.40749779 0.49520104 0.52586287
0.59055866 0.41621903 0.45807015
0.63123105 0.74634728 0.43596051
0.55735580 0.67966592 0.32250359
0.60573468 0.56501424 0.64391835
0.70293556 0.59246769 0.63410868
0.59272799 0.49082641 0.71202571
0.38415237 0.40594530 0.55526700
0.34475172 0.56152807 0.55815511
0.68366739 0.39276921 0.46491424
0.54991042 0.38292824 0.37678472
0.63259596 0.75534436 0.50656950
0.69267129 0.72101285 0.41372540
0.62452584 0.80898037 0.40163893
0.55009601 0.74149059 0.28540150
0.50227503 0.63917355 0.30831571
0.61465019 0.64907087 0.29543716
0.38564951 0.69820698 0.39085422
0.48535670 0.72266695 0.42283570
0.74553015 0.53666770 0.61308677
0.71222944 0.64655935 0.58609416
0.72857692 0.61587138 0.69879424
0.61921610 0.51157914 0.77730944
0.62823223 0.42969439 0.69262315
0.52230326 0.47368265 0.72167200
0.56623197 0.62341796 0.66444222
0.43398319 0.35737595 0.53266423
0.37825511 0.39994279 0.62886087
0.31873186 0.38641779 0.52722705
0.27717006 0.54682163 0.53236550
0.36300634 0.62853722 0.53504791
0.33930211 0.56297045 0.63196356
0.71192840 0.41593237 0.52833631
0.69128560 0.31953809 0.46274412
0.72505244 0.41995090 0.41033092
0.58250359 0.40790951 0.31540727
0.47925288 0.40140261 0.37393441
0.55376294 0.30933785 0.37455627
0.42219129 0.72022219 0.43395794
position of ions in cartesian coordinates (Angst):
8.10704175 7.93730970 7.76063100
8.42570220 10.37587155 6.23749950
6.11246685 7.42801560 7.88794305
8.85837990 6.24328545 6.87105225
9.46846575 11.19520920 6.53940765
8.36033700 10.19498880 4.83755385
9.08602020 8.47521360 9.65877525
10.54403340 8.88701535 9.51163020
8.89091985 7.36239615 10.68038565
5.76228555 6.08917950 8.32900500
5.17127580 8.42292105 8.37232665
10.25501085 5.89153815 6.97371360
8.24865630 5.74392360 5.65177080
9.48893940 11.33016540 7.59854250
10.39006935 10.81519275 6.20588100
9.36788760 12.13470555 6.02458395
8.25144015 11.12235885 4.28102250
7.53412545 9.58760325 4.62473565
9.21975285 9.73606305 4.43155740
5.78474265 10.47310470 5.86281330
7.28035050 10.84000425 6.34253550
11.18295225 8.05001550 9.19630155
10.68344160 9.69839025 8.79141240
10.92865380 9.23807070 10.48191360
9.28824150 7.67368710 11.65964160
9.42348345 6.44541585 10.38934725
7.83454890 7.10523975 10.82508000
8.49347955 9.35126940 9.96663330
6.50974785 5.36063925 7.98996345
5.67382665 5.99914185 9.43291305
4.78097790 5.79626685 7.90840575
4.15755090 8.20232445 7.98548250
5.44509510 9.42805830 8.02571865
5.08953165 8.44455675 9.47945340
10.67892600 6.23898555 7.92504465
10.36928400 4.79307135 6.94116180
10.87578660 6.29926350 6.15496380
8.73755385 6.11864265 4.73110905
7.18879320 6.02103915 5.60901615
8.30644410 4.64006775 5.61834405
6.33286935 10.80333285 6.50936910
--------------------------------------------------------------------------------------------------------
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 240758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5287. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23694. 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 98.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2763
Maximum index for augmentation-charges 2180 (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 : 198
total energy-change (2. order) : 0.5660870E+03 (-0.2868500E+04)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -10646.17536720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.87557862
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.00155209
eigenvalues EBANDS = -893.11116609
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 566.08703385 eV
energy without entropy = 566.08548176 energy(sigma->0) = 566.08651649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5874012E+03 (-0.5623426E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -10646.17536720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.87557862
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.04093817
eigenvalues EBANDS = -1480.55174328
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.31415726 eV
energy without entropy = -21.35509543 energy(sigma->0) = -21.32780331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2012938E+03 (-0.1999003E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -10646.17536720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.87557862
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02525924
eigenvalues EBANDS = -1681.82981553
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.60790844 eV
energy without entropy = -222.63316768 energy(sigma->0) = -222.61632819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1626185E+02 (-0.1619855E+02)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -10646.17536720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.87557862
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02168431
eigenvalues EBANDS = -1698.08809026
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.86975809 eV
energy without entropy = -238.89144241 energy(sigma->0) = -238.87698620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6222238E+00 (-0.6218339E+00)
number of electron 98.0000080 magnetization
augmentation part 11.0799880 magnetization
Broyden mixing:
rms(total) = 0.26876E+01 rms(broyden)= 0.26856E+01
rms(prec ) = 0.31867E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -10646.17536720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.87557862
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02218234
eigenvalues EBANDS = -1698.71081204
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.49198185 eV
energy without entropy = -239.51416418 energy(sigma->0) = -239.49937596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2399824E+02 (-0.5549557E+01)
number of electron 98.0000072 magnetization
augmentation part 10.4476452 magnetization
Broyden mixing:
rms(total) = 0.12995E+01 rms(broyden)= 0.12988E+01
rms(prec ) = 0.14549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -10840.69985303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72387604
PAW double counting = 5111.49083020 -5158.28392653
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -1492.19972539
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.49374667 eV
energy without entropy = -215.50534441 energy(sigma->0) = -215.49761259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2967665E+01 (-0.1056433E+01)
number of electron 98.0000071 magnetization
augmentation part 10.2811660 magnetization
Broyden mixing:
rms(total) = 0.71464E+00 rms(broyden)= 0.71445E+00
rms(prec ) = 0.78080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
1.2542 1.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -10939.91642313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29691766
PAW double counting = 6720.81806944 -6770.25966719
entropy T*S EENTRO = 0.01160982
eigenvalues EBANDS = -1392.94004249
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.52608159 eV
energy without entropy = -212.53769140 energy(sigma->0) = -212.52995152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9000667E+00 (-0.1429054E+00)
number of electron 98.0000072 magnetization
augmentation part 10.2853929 magnetization
Broyden mixing:
rms(total) = 0.16808E+00 rms(broyden)= 0.16800E+00
rms(prec ) = 0.22242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.2840 1.1228 1.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -10994.74801162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40015770
PAW double counting = 7985.91961676 -8037.82269789
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -1337.85013002
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.62601492 eV
energy without entropy = -211.63761077 energy(sigma->0) = -211.62988020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1508580E+00 (-0.2718137E-01)
number of electron 98.0000071 magnetization
augmentation part 10.2633676 magnetization
Broyden mixing:
rms(total) = 0.65755E-01 rms(broyden)= 0.65697E-01
rms(prec ) = 0.11535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
2.2288 1.5077 1.0039 1.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11022.67776182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60727708
PAW double counting = 8295.48718656 -8347.56944188
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -1310.79746715
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.47515688 eV
energy without entropy = -211.48675291 energy(sigma->0) = -211.47902222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3375587E-01 (-0.5331342E-02)
number of electron 98.0000071 magnetization
augmentation part 10.2575874 magnetization
Broyden mixing:
rms(total) = 0.41142E-01 rms(broyden)= 0.41126E-01
rms(prec ) = 0.83467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
2.0243 2.0243 1.0814 1.0814 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11034.41350245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.81102510
PAW double counting = 8293.26386475 -8345.24162044
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -1299.33621820
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.44140101 eV
energy without entropy = -211.45299693 energy(sigma->0) = -211.44526632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2003192E-01 (-0.1544055E-02)
number of electron 98.0000071 magnetization
augmentation part 10.2647054 magnetization
Broyden mixing:
rms(total) = 0.23945E-01 rms(broyden)= 0.23933E-01
rms(prec ) = 0.58556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
2.5158 2.5158 1.3385 0.8793 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11046.17309527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96400650
PAW double counting = 8265.53589801 -8317.41556707
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -1287.80766151
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.42136908 eV
energy without entropy = -211.43296504 energy(sigma->0) = -211.42523440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1207007E-01 (-0.2682857E-02)
number of electron 98.0000071 magnetization
augmentation part 10.2605845 magnetization
Broyden mixing:
rms(total) = 0.15937E-01 rms(broyden)= 0.15920E-01
rms(prec ) = 0.32488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.8137 2.6206 1.2474 1.2474 1.0224 1.0224 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11064.81279853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.27119588
PAW double counting = 8227.96796575 -8279.62071940
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -1269.68999288
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.40929901 eV
energy without entropy = -211.42089488 energy(sigma->0) = -211.41316430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4545944E-02 (-0.7222154E-03)
number of electron 98.0000071 magnetization
augmentation part 10.2617974 magnetization
Broyden mixing:
rms(total) = 0.12312E-01 rms(broyden)= 0.12298E-01
rms(prec ) = 0.23190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
3.5161 2.4685 1.5966 1.4115 1.0547 0.9669 0.9669 0.7315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11070.49292147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31490366
PAW double counting = 8221.36979918 -8273.01272011
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -1264.06795646
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.41384496 eV
energy without entropy = -211.42544088 energy(sigma->0) = -211.41771027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1002220E-01 (-0.3612042E-03)
number of electron 98.0000071 magnetization
augmentation part 10.2607963 magnetization
Broyden mixing:
rms(total) = 0.69965E-02 rms(broyden)= 0.69852E-02
rms(prec ) = 0.13461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
4.8931 2.6054 2.3605 1.3787 1.0716 1.0716 0.9801 0.9801 0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11075.70405614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.34712294
PAW double counting = 8218.07100191 -8269.66653924
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -1258.94644679
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.42386715 eV
energy without entropy = -211.43546303 energy(sigma->0) = -211.42773245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1169656E-01 (-0.2131698E-03)
number of electron 98.0000071 magnetization
augmentation part 10.2618389 magnetization
Broyden mixing:
rms(total) = 0.43516E-02 rms(broyden)= 0.43473E-02
rms(prec ) = 0.74281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8135
5.5838 2.6864 2.2065 1.6445 1.3244 0.9846 0.9846 1.0190 1.0190 0.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11078.51415532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.33332420
PAW double counting = 8220.49682551 -8272.09702596
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1256.12958234
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.43556371 eV
energy without entropy = -211.44715960 energy(sigma->0) = -211.43942901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6602457E-02 (-0.8101005E-04)
number of electron 98.0000071 magnetization
augmentation part 10.2610320 magnetization
Broyden mixing:
rms(total) = 0.23555E-02 rms(broyden)= 0.23535E-02
rms(prec ) = 0.45372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
6.6003 2.9888 2.2353 2.2353 1.2496 1.2496 0.9758 0.9758 0.9713 0.9713
0.6813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.20523048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.32520009
PAW double counting = 8220.96072452 -8272.56485763
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.43305287
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.44216617 eV
energy without entropy = -211.45376206 energy(sigma->0) = -211.44603147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5010607E-02 (-0.5527896E-04)
number of electron 98.0000071 magnetization
augmentation part 10.2612042 magnetization
Broyden mixing:
rms(total) = 0.12896E-02 rms(broyden)= 0.12891E-02
rms(prec ) = 0.24781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
7.2492 3.5358 2.3229 2.2154 1.5594 1.2832 0.9812 0.9812 1.0309 0.9445
0.9445 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.35562617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31005228
PAW double counting = 8223.42115288 -8275.03746917
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.26033681
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.44717678 eV
energy without entropy = -211.45877267 energy(sigma->0) = -211.45104207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1875701E-02 (-0.1932892E-04)
number of electron 98.0000071 magnetization
augmentation part 10.2612620 magnetization
Broyden mixing:
rms(total) = 0.85631E-03 rms(broyden)= 0.85600E-03
rms(prec ) = 0.15717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
7.5820 3.9882 2.3733 2.3733 1.6938 1.2713 1.2713 0.9735 0.9735 1.0031
1.0031 0.9420 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.41069473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30785905
PAW double counting = 8223.96663642 -8275.58496985
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.20293357
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.44905248 eV
energy without entropy = -211.46064837 energy(sigma->0) = -211.45291777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1032053E-02 (-0.6988224E-05)
number of electron 98.0000071 magnetization
augmentation part 10.2612172 magnetization
Broyden mixing:
rms(total) = 0.52428E-03 rms(broyden)= 0.52396E-03
rms(prec ) = 0.95183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0209
7.6387 4.5131 2.5148 2.5148 1.6383 1.6383 1.2286 0.9766 0.9766 1.0041
1.0041 1.0096 0.9556 0.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.38961252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30583768
PAW double counting = 8222.98715155 -8274.60234182
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.22616961
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.45008453 eV
energy without entropy = -211.46168042 energy(sigma->0) = -211.45394983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4047045E-03 (-0.1846081E-05)
number of electron 98.0000071 magnetization
augmentation part 10.2611307 magnetization
Broyden mixing:
rms(total) = 0.30951E-03 rms(broyden)= 0.30923E-03
rms(prec ) = 0.58874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0755
7.8509 5.3112 2.8516 2.5478 1.9782 1.5871 1.1986 1.0998 1.0998 0.9810
0.9810 1.0323 1.0323 0.9014 0.6798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.43594063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30695345
PAW double counting = 8222.84955442 -8274.46327956
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.18282711
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.45048923 eV
energy without entropy = -211.46208513 energy(sigma->0) = -211.45435453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2241414E-03 (-0.1102978E-05)
number of electron 98.0000071 magnetization
augmentation part 10.2611116 magnetization
Broyden mixing:
rms(total) = 0.17887E-03 rms(broyden)= 0.17869E-03
rms(prec ) = 0.34632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0832
8.0751 5.5244 3.0713 2.4281 2.2073 1.7188 1.3180 1.3180 1.0800 1.0800
0.9734 0.9734 0.6799 1.0141 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.42556909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30636798
PAW double counting = 8222.70060060 -8274.31453847
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.19262460
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.45071338 eV
energy without entropy = -211.46230927 energy(sigma->0) = -211.45457867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9457242E-04 (-0.4095847E-06)
number of electron 98.0000071 magnetization
augmentation part 10.2611302 magnetization
Broyden mixing:
rms(total) = 0.11952E-03 rms(broyden)= 0.11946E-03
rms(prec ) = 0.21625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1381
8.2062 6.0251 3.5828 2.5157 2.5157 1.9130 1.6032 1.1068 1.1068 1.1719
1.1719 0.9770 0.9770 0.6798 0.9498 0.9498 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.43696881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30630019
PAW double counting = 8222.83011165 -8274.44469287
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.18060830
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.45080795 eV
energy without entropy = -211.46240384 energy(sigma->0) = -211.45467325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4568743E-04 (-0.3871043E-06)
number of electron 98.0000071 magnetization
augmentation part 10.2611220 magnetization
Broyden mixing:
rms(total) = 0.62998E-04 rms(broyden)= 0.62888E-04
rms(prec ) = 0.11855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1415
8.2518 6.3996 3.9657 2.6864 2.4068 1.8707 1.8707 1.2328 1.2328 1.1075
1.1075 0.9778 0.9778 0.6799 0.9870 0.9870 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.44962693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30626063
PAW double counting = 8222.83318289 -8274.44800953
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.16771089
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.45085364 eV
energy without entropy = -211.46244953 energy(sigma->0) = -211.45471893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1256362E-04 (-0.1222535E-06)
number of electron 98.0000071 magnetization
augmentation part 10.2611246 magnetization
Broyden mixing:
rms(total) = 0.42835E-04 rms(broyden)= 0.42812E-04
rms(prec ) = 0.82414E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1471
8.3138 6.7070 4.2410 2.7198 2.4306 2.2201 1.7874 1.1330 1.1330 1.3180
1.3180 0.9760 0.9760 1.1537 0.6799 0.9756 0.9756 0.8682 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.45325481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30622331
PAW double counting = 8222.80464026 -8274.41929067
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.16423449
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.45086620 eV
energy without entropy = -211.46246209 energy(sigma->0) = -211.45473150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8326000E-05 (-0.5651936E-07)
number of electron 98.0000071 magnetization
augmentation part 10.2611246 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7034.45348400
-Hartree energ DENC = -11079.45447623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30613433
PAW double counting = 8222.81098193 -8274.42573934
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1255.16282542
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.45087453 eV
energy without entropy = -211.46247042 energy(sigma->0) = -211.45473982
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8640 2 -71.9210 3 -72.3994 4 -72.9003 5 -57.9675
6 -57.9607 7 -58.8128 8 -58.2882 9 -58.3640 10 -58.4273
11 -58.0114 12 -58.8313 13 -58.6872 14 -41.2735 15 -41.3466
16 -41.3388 17 -41.2251 18 -41.4444 19 -41.3493 20 -43.3236
21 -41.8956 22 -41.6095 23 -41.5790 24 -41.5520 25 -41.6228
26 -41.6242 27 -41.6530 28 -41.7554 29 -41.3098 30 -41.0320
31 -41.0881 32 -40.8092 33 -40.6016 34 -40.7501 35 -41.7970
36 -41.5410 37 -41.4219 38 -41.3159 39 -41.5325 40 -41.4127
41 -77.7352
E-fermi : -3.4204 XC(G=0): -1.3069 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4478 2.00000
2 -25.3841 2.00000
3 -25.3023 2.00000
4 -25.2744 2.00000
5 -25.1914 2.00000
6 -23.4002 2.00000
7 -21.8749 2.00000
8 -21.7425 2.00000
9 -21.2902 2.00000
10 -19.3763 2.00000
11 -17.1614 2.00000
12 -16.9185 2.00000
13 -16.8383 2.00000
14 -16.5887 2.00000
15 -14.8349 2.00000
16 -14.3800 2.00000
17 -14.2109 2.00000
18 -14.0084 2.00000
19 -12.2431 2.00000
20 -12.1439 2.00000
21 -11.0961 2.00000
22 -10.8652 2.00000
23 -10.7955 2.00000
24 -10.6801 2.00000
25 -10.5962 2.00000
26 -10.4307 2.00000
27 -10.4082 2.00000
28 -10.1170 2.00000
29 -10.0824 2.00000
30 -10.0273 2.00000
31 -9.7830 2.00000
32 -9.2435 2.00000
33 -9.0698 2.00000
34 -8.9712 2.00000
35 -8.6367 2.00000
36 -8.6101 2.00000
37 -8.5773 2.00000
38 -8.2951 2.00000
39 -8.1750 2.00000
40 -8.0318 2.00000
41 -7.8917 2.00000
42 -7.1605 2.00000
43 -6.6882 2.00000
44 -6.5159 2.00000
45 -5.8391 2.00000
46 -5.0112 2.00000
47 -4.5438 2.00000
48 -4.2381 2.00000
49 -3.5887 2.00000
50 -2.4854 -0.00000
51 -0.5049 -0.00000
52 -0.1695 -0.00000
53 -0.0148 -0.00000
54 0.1535 -0.00000
55 0.2810 -0.00000
56 0.4082 -0.00000
57 0.4236 -0.00000
58 0.5609 -0.00000
59 0.6218 -0.00000
60 0.6663 -0.00000
61 0.8250 -0.00000
62 0.8450 -0.00000
63 1.0491 -0.00000
64 1.0863 -0.00000
65 1.1175 -0.00000
66 1.1813 -0.00000
67 1.2407 -0.00000
68 1.3002 -0.00000
69 1.3702 -0.00000
70 1.3962 -0.00000
71 1.4211 -0.00000
72 1.5053 -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
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-0.007 -24.984 0.030 0.024 -0.047 0.003 7.538 -0.014
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2693.53526 2603.21981 1737.69212 132.44705 -215.48892 98.62071
Hartree 3857.21740 4038.81991 3183.41623 77.56339 -309.08930 51.09052
E(xc) -384.93641 -386.31574 -386.24690 0.14769 0.42656 0.06252
Local -7584.30442 -7710.18004 -5989.14602 -206.60854 540.98643 -137.37404
n-local -112.31864 -114.44058 -115.73048 1.16327 4.43865 1.66594
augment 190.02269 192.45986 191.07603 -0.57658 -1.35798 -1.03836
Kinetic 1347.51674 1363.60517 1368.75443 -4.47803 -14.40116 -12.42577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.8818406 -0.6824085 1.9646013 -0.3417573 5.5142994 0.6015144
in kB 8.9635724 -0.3239524 0.9326340 -0.1622388 2.6177438 0.2855505
external PRESSURE = 3.1907513 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
-----------------------------------------------------------------------------------------------
-.639E+02 -.996E+02 -.105E+02 0.663E+02 0.102E+03 0.129E+02 -.250E+01 -.158E+01 -.332E+01 0.691E-04 -.428E-04 0.232E-03
-.379E+02 -.836E+02 0.273E+02 0.194E+02 0.751E+02 -.109E+02 0.202E+02 0.573E+01 -.168E+02 0.507E-04 -.253E-03 0.111E-03
0.226E+03 0.628E+02 0.393E+02 -.223E+03 -.610E+02 -.555E+02 -.349E+01 -.173E+01 0.163E+02 0.101E-03 0.926E-04 0.341E-05
-.759E+02 0.211E+03 0.607E+02 0.665E+02 -.212E+03 -.472E+02 0.919E+01 0.658E+00 -.136E+02 -.966E-04 0.135E-03 -.443E-05
-.186E+03 -.215E+03 -.128E+02 0.189E+03 0.217E+03 0.142E+02 -.163E+01 -.130E+01 -.259E+00 0.832E-04 -.299E-04 0.129E-03
-.213E+02 -.432E+02 0.275E+03 0.213E+02 0.428E+02 -.277E+03 0.237E+00 0.165E+00 0.205E+01 -.726E-04 -.132E-03 -.999E-04
-.469E+02 -.802E+02 -.168E+03 0.470E+02 0.802E+02 0.168E+03 -.104E+00 0.205E+00 0.586E+00 -.598E-04 -.542E-04 -.141E-03
-.213E+03 -.818E+02 -.961E+02 0.214E+03 0.820E+02 0.960E+02 -.220E+00 -.309E+00 0.441E-01 -.220E-03 -.141E-05 0.424E-04
-.208E+02 0.945E+02 -.234E+03 0.208E+02 -.946E+02 0.234E+03 -.553E-01 0.988E-02 -.353E+00 -.365E-04 0.126E-03 -.129E-03
0.166E+03 0.227E+03 -.718E+02 -.167E+03 -.230E+03 0.728E+02 0.105E+01 0.280E+01 -.101E+01 0.794E-04 0.241E-04 0.263E-04
0.247E+03 -.100E+03 -.876E+02 -.249E+03 0.104E+03 0.883E+02 0.194E+01 -.350E+01 -.611E+00 0.938E-04 0.393E-04 -.799E-05
-.242E+03 0.147E+03 0.273E+02 0.245E+03 -.148E+03 -.275E+02 -.307E+01 0.963E+00 0.282E+00 -.220E-03 0.589E-04 0.335E-04
0.445E+02 0.169E+03 0.225E+03 -.459E+02 -.170E+03 -.228E+03 0.138E+01 0.117E+01 0.300E+01 0.256E-04 0.163E-03 0.194E-03
-.285E+02 -.543E+02 -.636E+02 0.289E+02 0.556E+02 0.707E+02 -.263E-01 -.707E+00 -.594E+01 0.334E-05 -.221E-04 0.213E-04
-.914E+02 -.112E+02 0.268E+02 0.990E+02 0.830E+01 -.293E+02 -.537E+01 0.224E+01 0.199E+01 -.201E-04 -.853E-05 0.258E-04
-.207E+02 -.920E+02 0.314E+02 0.200E+02 0.983E+02 -.345E+02 0.482E+00 -.504E+01 0.277E+01 0.168E-04 -.451E-04 0.318E-04
0.392E+01 -.664E+02 0.756E+02 -.469E+01 0.720E+02 -.787E+02 0.576E+00 -.472E+01 0.300E+01 -.996E-05 -.588E-04 0.800E-06
0.504E+02 0.276E+02 0.700E+02 -.570E+02 -.324E+02 -.720E+02 0.502E+01 0.370E+01 0.125E+01 -.192E-04 -.262E-04 -.234E-05
-.610E+02 0.177E+02 0.713E+02 0.675E+02 -.213E+02 -.745E+02 -.496E+01 0.267E+01 0.238E+01 -.278E-04 -.153E-04 0.488E-05
0.985E+02 0.647E+01 0.852E+02 -.107E+03 -.113E+02 -.949E+02 0.634E+01 0.366E+01 0.704E+01 -.395E-04 -.804E-04 -.523E-04
-.134E+02 -.610E+02 0.144E+02 0.212E+02 0.617E+02 -.152E+02 -.565E+01 -.102E+01 0.771E+00 0.716E-05 -.441E-04 0.136E-04
-.811E+02 0.337E+02 -.410E+01 0.844E+02 -.379E+02 0.255E+01 -.326E+01 0.411E+01 0.156E+01 -.438E-04 -.394E-06 0.392E-05
-.528E+02 -.611E+02 0.136E+02 0.536E+02 0.654E+02 -.174E+02 -.775E+00 -.417E+01 0.368E+01 -.359E-04 -.466E-05 0.251E-04
-.538E+02 -.342E+02 -.711E+02 0.558E+02 0.360E+02 0.760E+02 -.195E+01 -.176E+01 -.476E+01 -.393E-04 0.187E-04 -.583E-05
-.249E+02 -.444E+01 -.902E+02 0.269E+02 0.597E+01 0.951E+02 -.194E+01 -.149E+01 -.485E+01 -.130E-04 0.199E-04 -.838E-05
-.397E+02 0.738E+02 -.317E+02 0.424E+02 -.785E+02 0.303E+02 -.264E+01 0.461E+01 0.139E+01 -.400E-05 -.273E-05 -.221E-04
0.540E+02 0.297E+02 -.608E+02 -.595E+02 -.311E+02 0.616E+02 0.533E+01 0.134E+01 -.797E+00 -.178E-04 0.128E-04 -.168E-04
0.276E+02 -.744E+02 -.608E+02 -.306E+02 0.789E+02 0.623E+02 0.295E+01 -.440E+01 -.157E+01 0.600E-05 -.209E-04 -.141E-04
-.250E+01 0.883E+02 0.349E+01 0.632E+01 -.922E+02 -.523E+01 -.380E+01 0.377E+01 0.173E+01 0.150E-04 0.437E-04 0.732E-05
0.350E+02 0.419E+02 -.793E+02 -.354E+02 -.424E+02 0.846E+02 0.451E+00 0.474E+00 -.525E+01 0.244E-04 0.147E-04 0.184E-05
0.828E+02 0.501E+02 0.171E+02 -.876E+02 -.515E+02 -.192E+02 0.478E+01 0.145E+01 0.205E+01 0.314E-04 0.279E-04 -.651E-05
0.963E+02 0.221E+00 0.129E+02 -.101E+03 -.124E+01 -.148E+02 0.492E+01 0.989E+00 0.189E+01 0.534E-04 -.151E-06 -.126E-04
0.410E+02 -.681E+02 -.527E+01 -.395E+02 0.735E+02 0.328E+01 -.137E+01 -.534E+01 0.189E+01 0.266E-04 -.483E-04 0.546E-05
0.466E+02 -.173E+02 -.828E+02 -.471E+02 0.174E+02 0.881E+02 0.437E+00 -.181E+00 -.525E+01 0.373E-04 -.786E-06 -.193E-04
-.708E+02 0.172E+02 -.462E+02 0.730E+02 -.155E+02 0.511E+02 -.223E+01 -.169E+01 -.481E+01 -.363E-04 0.822E-05 0.102E-04
-.411E+02 0.880E+02 0.434E+01 0.417E+02 -.935E+02 -.446E+01 -.604E+00 0.541E+01 0.144E+00 -.189E-04 0.249E-04 0.122E-04
-.757E+02 0.315E+00 0.570E+02 0.789E+02 0.173E+01 -.611E+02 -.307E+01 -.198E+01 0.400E+01 -.195E-04 0.521E-05 0.216E-05
-.247E+02 0.679E+01 0.909E+02 0.271E+02 -.495E+01 -.954E+02 -.233E+01 -.180E+01 0.450E+01 -.188E-04 0.156E-04 0.399E-04
0.689E+02 0.228E+02 0.514E+02 -.745E+02 -.214E+02 -.517E+02 0.550E+01 -.138E+01 0.272E+00 0.119E-04 0.311E-04 0.157E-04
0.299E+01 0.913E+02 0.333E+02 -.273E+01 -.967E+02 -.335E+02 -.230E+00 0.542E+01 0.204E+00 0.305E-05 0.710E-04 0.237E-04
0.279E+03 -.254E+03 0.184E+01 -.284E+03 0.269E+03 0.365E+02 -.657E+00 -.127E+02 -.343E+02 -.103E-03 -.278E-03 0.125E-03
-----------------------------------------------------------------------------------------------
-.188E+02 0.525E+01 0.387E+02 -.114E-12 0.568E-13 -.107E-12 0.188E+02 -.523E+01 -.387E+02 -.433E-03 -.238E-03 0.601E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.10704 7.93731 7.76063 -0.044338 1.052380 -0.903054
8.42570 10.37587 6.23750 1.678109 -2.711460 -0.329947
6.11247 7.42802 7.88794 0.136213 0.114633 0.009149
8.85838 6.24329 6.87105 -0.185039 -0.013601 0.007051
9.46847 11.19521 6.53941 1.037261 0.741879 1.160551
8.36034 10.19499 4.83755 0.257901 -0.211555 -0.162336
9.08602 8.47521 9.65878 0.076560 0.171291 0.238535
10.54403 8.88702 9.51163 0.036091 -0.043524 -0.052010
8.89092 7.36240 10.68039 -0.047623 -0.145789 -0.067659
5.76229 6.08918 8.32901 0.078420 -0.111884 -0.058261
5.17128 8.42292 8.37233 -0.134743 0.189999 0.051567
10.25501 5.89154 6.97371 0.182292 0.041770 0.052982
8.24866 5.74392 5.65177 -0.064311 -0.014503 -0.063775
9.48894 11.33017 7.59854 0.370853 0.608182 1.142529
10.39007 10.81519 6.20588 2.210326 -0.631303 -0.449503
9.36789 12.13471 6.02458 -0.202711 1.272126 -0.330693
8.25144 11.12236 4.28102 -0.188830 0.864285 -0.102088
7.53413 9.58760 4.62474 -1.539926 -1.115434 -0.692165
9.21975 9.73606 4.43156 1.571844 -0.881976 -0.754457
5.78474 10.47310 5.86281 -2.087895 -1.126686 -2.688964
7.28035 10.84000 6.34254 2.152083 -0.263308 -0.050097
11.18295 8.05002 9.19630 0.030226 -0.045751 0.005585
10.68344 9.69839 8.79141 0.011596 0.115512 -0.106149
10.92865 9.23807 10.48191 0.047567 0.018499 0.096881
9.28824 7.67369 11.65964 0.053301 0.040650 0.079387
9.42348 6.44542 10.38935 0.026003 -0.061196 0.021017
7.83455 7.10524 10.82508 -0.108629 -0.040123 0.016004
8.49348 9.35127 9.96663 -0.038002 0.042057 -0.049741
6.50975 5.36064 7.98996 0.013008 -0.092118 -0.009782
5.67383 5.99914 9.43291 0.011188 0.024727 0.045284
4.78098 5.79627 7.90841 -0.002207 0.003310 -0.035510
4.15755 8.20232 7.98548 -0.002082 -0.032795 -0.018363
5.44510 9.42806 8.02572 0.056050 0.064293 -0.094630
5.08953 8.44456 9.47945 0.001157 -0.071653 0.084342
10.67893 6.23899 7.92504 0.047253 0.001143 0.048407
10.36928 4.79307 6.94116 -0.009371 -0.084911 0.024772
10.87579 6.29926 6.15496 0.080820 0.057519 -0.107250
8.73755 6.11864 4.73111 0.053475 0.037686 -0.017263
7.18879 6.02104 5.60902 -0.112058 0.046560 -0.005345
8.30644 4.64007 5.61834 0.025004 -0.049361 0.046296
6.33287 10.80333 6.50937 -5.476838 2.240427 4.018704
-----------------------------------------------------------------------------------
total drift: -0.021093 0.016639 -0.007986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -211.4508745256 eV
energy without entropy= -211.4624704178 energy(sigma->0) = -211.45473982
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.2 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.973 0.941 10.002 11.916
2 1.003 2.177 0.031 3.212
3 0.959 2.142 0.021 3.122
4 0.963 2.144 0.022 3.128
5 0.690 1.579 0.047 2.316
6 0.686 1.558 0.042 2.286
7 0.667 1.424 0.026 2.117
8 0.672 1.504 0.027 2.203
9 0.672 1.502 0.027 2.200
10 0.670 1.476 0.036 2.182
11 0.670 1.483 0.035 2.188
12 0.671 1.484 0.036 2.191
13 0.670 1.482 0.035 2.188
14 0.175 0.002 0.000 0.177
15 0.179 0.003 0.000 0.182
16 0.171 0.002 0.000 0.173
17 0.168 0.002 0.000 0.171
18 0.179 0.003 0.000 0.182
19 0.177 0.002 0.000 0.180
20 0.179 0.008 0.001 0.187
21 0.159 0.011 0.001 0.170
22 0.166 0.002 0.000 0.168
23 0.166 0.002 0.000 0.168
24 0.165 0.002 0.000 0.167
25 0.164 0.002 0.000 0.166
26 0.165 0.002 0.000 0.168
27 0.166 0.002 0.000 0.168
28 0.165 0.002 0.000 0.167
29 0.166 0.002 0.000 0.169
30 0.165 0.002 0.000 0.167
31 0.165 0.002 0.000 0.167
32 0.165 0.002 0.000 0.167
33 0.163 0.002 0.000 0.165
34 0.166 0.002 0.000 0.168
35 0.167 0.002 0.000 0.169
36 0.165 0.002 0.000 0.167
37 0.166 0.002 0.000 0.168
38 0.165 0.002 0.000 0.167
39 0.166 0.002 0.000 0.168
40 0.165 0.002 0.000 0.167
41 1.251 3.023 0.016 4.289
--------------------------------------------------
tot 15.75 23.99 10.41 50.14
total amount of memory used by VASP MPI-rank0 240758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5287. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23694. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 46.871
User time (sec): 39.869
System time (sec): 7.002
Elapsed time (sec): 48.811
Maximum memory used (kb): 807668.
Average memory used (kb): N/A
Minor page faults: 258722
Major page faults: 0
Voluntary context switches: 5885