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 20:39:56
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 0.77 0.32 0.73 0.75
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 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
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
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
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
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!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.506 0.524 0.548- 38 2.02 40 2.12 2 2.24 39 2.26
2 0.581 0.609 0.451- 7 1.52 6 1.53 3 1.54 1 2.24
3 0.586 0.706 0.485- 13 1.10 12 1.11 4 1.54 2 1.54
4 0.664 0.708 0.552- 14 1.10 15 1.10 3 1.54 5 1.55
5 0.726 0.630 0.526- 16 1.10 17 1.10 6 1.54 4 1.55
6 0.680 0.584 0.446- 18 1.10 19 1.11 2 1.53 5 1.54
7 0.529 0.598 0.365- 22 1.10 21 1.10 20 1.11 2 1.52
8 0.508 0.523 0.754- 26 1.10 27 1.11 28 1.11 40 1.46
9 0.623 0.432 0.687- 30 1.10 29 1.11 31 1.11 40 1.46
10 0.606 0.307 0.437- 32 1.11 34 1.13 33 1.13 41 1.43
11 0.485 0.242 0.514- 36 1.10 37 1.12 35 1.13 41 1.42
12 0.602 0.747 0.425- 3 1.11
13 0.523 0.731 0.512- 3 1.10
14 0.698 0.773 0.551- 4 1.10
15 0.639 0.699 0.620- 4 1.10
16 0.793 0.652 0.508- 5 1.10
17 0.733 0.584 0.582- 5 1.10
18 0.692 0.511 0.444- 6 1.10
19 0.704 0.612 0.383- 6 1.11
20 0.562 0.639 0.313- 7 1.11
21 0.460 0.620 0.371- 7 1.10
22 0.528 0.528 0.342- 7 1.10
23 0.362 0.577 0.619- 38 0.97
24 0.360 0.474 0.454- 39 0.93
25 0.465 0.360 0.444- 41 1.05
26 0.466 0.582 0.744- 8 1.10
27 0.464 0.465 0.770- 8 1.11
28 0.551 0.535 0.813- 8 1.11
29 0.668 0.443 0.745- 9 1.11
30 0.665 0.423 0.628- 9 1.10
31 0.586 0.369 0.699- 9 1.11
32 0.632 0.366 0.400- 10 1.11
33 0.651 0.294 0.496- 10 1.13
34 0.615 0.246 0.393- 10 1.13
35 0.487 0.180 0.473- 11 1.13
36 0.415 0.255 0.533- 11 1.10
37 0.525 0.228 0.576- 11 1.12
38 0.402 0.604 0.576- 23 0.97 1 2.02
39 0.406 0.438 0.474- 24 0.93 1 2.26
40 0.565 0.509 0.676- 9 1.46 8 1.46 1 2.12
41 0.517 0.318 0.467- 25 1.05 11 1.42 10 1.43
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)
0.506096600 0.523625440 0.548373230
0.581105330 0.608996640 0.451409860
0.585987700 0.705748160 0.485230340
0.663547310 0.708400980 0.552134510
0.725648480 0.629789510 0.525914650
0.679787140 0.583623250 0.446405430
0.529380170 0.597828010 0.364984560
0.507891750 0.522879920 0.753833860
0.623002460 0.431687220 0.687208860
0.606281800 0.307223670 0.436615600
0.484913960 0.242031040 0.514303810
0.602219940 0.746533390 0.425436940
0.522730690 0.731399790 0.511813280
0.698253940 0.772886250 0.550632940
0.638789370 0.698946850 0.620471570
0.793020080 0.652347530 0.507948290
0.733282080 0.583584830 0.582378150
0.691958500 0.511427630 0.443766700
0.704448880 0.611988960 0.382855390
0.561630050 0.638669600 0.312680580
0.459566510 0.620321150 0.370647570
0.528356640 0.528138250 0.341905690
0.361842380 0.576658270 0.618973060
0.359605200 0.474076800 0.453974210
0.465330880 0.360037700 0.444247760
0.465960380 0.582237110 0.743943140
0.464292770 0.465405990 0.770271420
0.551069120 0.535458610 0.812607300
0.668038340 0.442746260 0.744676920
0.664888140 0.422557400 0.627524050
0.585538820 0.369125320 0.699263110
0.632306900 0.365640640 0.399517080
0.651304910 0.293988160 0.495768300
0.614688820 0.245910190 0.393409610
0.487204360 0.179583520 0.472698000
0.415491020 0.255008100 0.533369770
0.524609550 0.227624120 0.575783070
0.402260230 0.604266930 0.576452300
0.406417860 0.438233140 0.473991680
0.564626770 0.508733110 0.675919600
0.516772080 0.318218990 0.467455720
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 10 26 2 2
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 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 102.0000 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 = 0.509938 0.963642 3.538008 0.260036
Thomas-Fermi vector in A = 1.522693
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 21
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)
0.50609660 0.52362544 0.54837323
0.58110533 0.60899664 0.45140986
0.58598770 0.70574816 0.48523034
0.66354731 0.70840098 0.55213451
0.72564848 0.62978951 0.52591465
0.67978714 0.58362325 0.44640543
0.52938017 0.59782801 0.36498456
0.50789175 0.52287992 0.75383386
0.62300246 0.43168722 0.68720886
0.60628180 0.30722367 0.43661560
0.48491396 0.24203104 0.51430381
0.60221994 0.74653339 0.42543694
0.52273069 0.73139979 0.51181328
0.69825394 0.77288625 0.55063294
0.63878937 0.69894685 0.62047157
0.79302008 0.65234753 0.50794829
0.73328208 0.58358483 0.58237815
0.69195850 0.51142763 0.44376670
0.70444888 0.61198896 0.38285539
0.56163005 0.63866960 0.31268058
0.45956651 0.62032115 0.37064757
0.52835664 0.52813825 0.34190569
0.36184238 0.57665827 0.61897306
0.35960520 0.47407680 0.45397421
0.46533088 0.36003770 0.44424776
0.46596038 0.58223711 0.74394314
0.46429277 0.46540599 0.77027142
0.55106912 0.53545861 0.81260730
0.66803834 0.44274626 0.74467692
0.66488814 0.42255740 0.62752405
0.58553882 0.36912532 0.69926311
0.63230690 0.36564064 0.39951708
0.65130491 0.29398816 0.49576830
0.61468882 0.24591019 0.39340961
0.48720436 0.17958352 0.47269800
0.41549102 0.25500810 0.53336977
0.52460955 0.22762412 0.57578307
0.40226023 0.60426693 0.57645230
0.40641786 0.43823314 0.47399168
0.56462677 0.50873311 0.67591960
0.51677208 0.31821899 0.46745572
position of ions in cartesian coordinates (Angst):
7.59144900 7.85438160 8.22559845
8.71657995 9.13494960 6.77114790
8.78981550 10.58622240 7.27845510
9.95320965 10.62601470 8.28201765
10.88472720 9.44684265 7.88871975
10.19680710 8.75434875 6.69608145
7.94070255 8.96742015 5.47476840
7.61837625 7.84319880 11.30750790
9.34503690 6.47530830 10.30813290
9.09422700 4.60835505 6.54923400
7.27370940 3.63046560 7.71455715
9.03329910 11.19800085 6.38155410
7.84096035 10.97099685 7.67719920
10.47380910 11.59329375 8.25949410
9.58184055 10.48420275 9.30707355
11.89530120 9.78521295 7.61922435
10.99923120 8.75377245 8.73567225
10.37937750 7.67141445 6.65650050
10.56673320 9.17983440 5.74283085
8.42445075 9.58004400 4.69020870
6.89349765 9.30481725 5.55971355
7.92534960 7.92207375 5.12858535
5.42763570 8.64987405 9.28459590
5.39407800 7.11115200 6.80961315
6.97996320 5.40056550 6.66371640
6.98940570 8.73355665 11.15914710
6.96439155 6.98108985 11.55407130
8.26603680 8.03187915 12.18910950
10.02057510 6.64119390 11.17015380
9.97332210 6.33836100 9.41286075
8.78308230 5.53687980 10.48894665
9.48460350 5.48460960 5.99275620
9.76957365 4.40982240 7.43652450
9.22033230 3.68865285 5.90114415
7.30806540 2.69375280 7.09047000
6.23236530 3.82512150 8.00054655
7.86914325 3.41436180 8.63674605
6.03390345 9.06400395 8.64678450
6.09626790 6.57349710 7.10987520
8.46940155 7.63099665 10.13879400
7.75158120 4.77328485 7.01183580
--------------------------------------------------------------------------------------------------------
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 240717. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5245. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. 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 102.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2761
Maximum index for augmentation-charges 2177 (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) : 0.6188411E+03 (-0.2975266E+04)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11560.55430480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40988134
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = -0.01308367
eigenvalues EBANDS = -883.05092135
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 618.84109248 eV
energy without entropy = 618.85417615 energy(sigma->0) = 618.84545370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6210568E+03 (-0.5911254E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11560.55430480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40988134
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -1504.13236955
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.21567533 eV
energy without entropy = -2.22727205 energy(sigma->0) = -2.21954090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2236582E+03 (-0.2221689E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11560.55430480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40988134
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01161256
eigenvalues EBANDS = -1727.79057609
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.87386603 eV
energy without entropy = -225.88547858 energy(sigma->0) = -225.87773688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1755793E+02 (-0.1748971E+02)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11560.55430480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40988134
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.02554116
eigenvalues EBANDS = -1745.36243255
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.43179388 eV
energy without entropy = -243.45733504 energy(sigma->0) = -243.44030760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6093606E+00 (-0.6089267E+00)
number of electron 101.9999942 magnetization
augmentation part 11.5481736 magnetization
Broyden mixing:
rms(total) = 0.25892E+01 rms(broyden)= 0.25875E+01
rms(prec ) = 0.30658E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11560.55430480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40988134
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.02580554
eigenvalues EBANDS = -1745.97205753
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244.04115449 eV
energy without entropy = -244.06696003 energy(sigma->0) = -244.04975634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2162147E+02 (-0.5134983E+01)
number of electron 101.9999949 magnetization
augmentation part 10.8357208 magnetization
Broyden mixing:
rms(total) = 0.12660E+01 rms(broyden)= 0.12655E+01
rms(prec ) = 0.14211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
1.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11756.76855268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.13982785
PAW double counting = 5341.37581066 -5389.35471388
entropy T*S EENTRO = 0.01164152
eigenvalues EBANDS = -1540.00844901
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.41968210 eV
energy without entropy = -222.43132362 energy(sigma->0) = -222.42356261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2835437E+01 (-0.9068965E+00)
number of electron 101.9999949 magnetization
augmentation part 10.7180396 magnetization
Broyden mixing:
rms(total) = 0.69418E+00 rms(broyden)= 0.69403E+00
rms(prec ) = 0.76339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
1.1696 1.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11849.43595971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.12330858
PAW double counting = 6817.56983118 -6867.46512784
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1447.57264704
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.58424558 eV
energy without entropy = -219.59584139 energy(sigma->0) = -219.58811085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8813364E+00 (-0.1683532E+00)
number of electron 101.9999949 magnetization
augmentation part 10.7185721 magnetization
Broyden mixing:
rms(total) = 0.19954E+00 rms(broyden)= 0.19946E+00
rms(prec ) = 0.24857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.3004 1.0900 1.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11909.06781211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36179158
PAW double counting = 8019.39355601 -8071.32075785
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1388.26603603
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.70290915 eV
energy without entropy = -218.71450496 energy(sigma->0) = -218.70677442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1595354E+00 (-0.2988918E-01)
number of electron 101.9999949 magnetization
augmentation part 10.6913279 magnetization
Broyden mixing:
rms(total) = 0.72226E-01 rms(broyden)= 0.72172E-01
rms(prec ) = 0.11911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.2225 1.6580 0.9856 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11938.62533519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.64212758
PAW double counting = 8367.87859115 -8420.01142399
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1359.62368253
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.54337373 eV
energy without entropy = -218.55496954 energy(sigma->0) = -218.54723900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3601992E-01 (-0.7162361E-02)
number of electron 101.9999949 magnetization
augmentation part 10.6866732 magnetization
Broyden mixing:
rms(total) = 0.42275E-01 rms(broyden)= 0.42252E-01
rms(prec ) = 0.82552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
2.1431 1.8602 0.9683 0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11952.01842481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.84812887
PAW double counting = 8383.02006123 -8435.08013234
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1346.47333601
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.50735381 eV
energy without entropy = -218.51894962 energy(sigma->0) = -218.51121908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1732414E-01 (-0.2272327E-02)
number of electron 101.9999949 magnetization
augmentation part 10.6928990 magnetization
Broyden mixing:
rms(total) = 0.25445E-01 rms(broyden)= 0.25430E-01
rms(prec ) = 0.59002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.4169 2.4169 1.1436 1.1436 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11963.62888838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00581971
PAW double counting = 8367.10316790 -8419.08291956
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1335.08355860
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.49002967 eV
energy without entropy = -218.50162548 energy(sigma->0) = -218.49389494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1210054E-01 (-0.1527044E-02)
number of electron 101.9999949 magnetization
augmentation part 10.6932763 magnetization
Broyden mixing:
rms(total) = 0.17077E-01 rms(broyden)= 0.17074E-01
rms(prec ) = 0.35580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
2.9270 2.5800 1.3813 1.0706 1.0706 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11980.20035969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.22858311
PAW double counting = 8337.71856621 -8389.53661879
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1318.88444922
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.47792913 eV
energy without entropy = -218.48952494 energy(sigma->0) = -218.48179440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1211356E-03 (-0.1210906E-02)
number of electron 101.9999949 magnetization
augmentation part 10.6887984 magnetization
Broyden mixing:
rms(total) = 0.11828E-01 rms(broyden)= 0.11819E-01
rms(prec ) = 0.21500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
3.6922 2.5561 1.8493 1.4314 0.9745 0.9745 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11991.29457157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37573215
PAW double counting = 8324.78679535 -8376.52066935
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1308.02168609
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.47805027 eV
energy without entropy = -218.48964608 energy(sigma->0) = -218.48191554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1129252E-01 (-0.3628642E-03)
number of electron 101.9999949 magnetization
augmentation part 10.6902571 magnetization
Broyden mixing:
rms(total) = 0.60585E-02 rms(broyden)= 0.60532E-02
rms(prec ) = 0.11358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
4.8735 2.4854 2.3105 1.3880 1.0634 0.9970 0.9970 0.9752 0.9752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11996.51192404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37961950
PAW double counting = 8319.01044458 -8370.72565959
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1302.83817248
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.48934279 eV
energy without entropy = -218.50093860 energy(sigma->0) = -218.49320806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6845246E-02 (-0.8693505E-04)
number of electron 101.9999949 magnetization
augmentation part 10.6900434 magnetization
Broyden mixing:
rms(total) = 0.38523E-02 rms(broyden)= 0.38513E-02
rms(prec ) = 0.73280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
5.7533 2.6416 2.2581 1.4244 1.4244 0.9905 0.9905 0.9875 1.0244 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11998.85027393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.39197357
PAW double counting = 8321.20581761 -8372.91668953
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1300.52336500
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.49618803 eV
energy without entropy = -218.50778384 energy(sigma->0) = -218.50005330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8299673E-02 (-0.1069059E-03)
number of electron 101.9999949 magnetization
augmentation part 10.6897504 magnetization
Broyden mixing:
rms(total) = 0.33758E-02 rms(broyden)= 0.33732E-02
rms(prec ) = 0.51174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
6.3159 2.9647 2.3657 2.0025 1.2724 1.0012 1.0012 1.0495 1.0495 0.9658
0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.61927381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37449585
PAW double counting = 8322.38258014 -8374.09903565
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.73960348
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.50448771 eV
energy without entropy = -218.51608352 energy(sigma->0) = -218.50835298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4102074E-02 (-0.3762194E-04)
number of electron 101.9999949 magnetization
augmentation part 10.6899456 magnetization
Broyden mixing:
rms(total) = 0.15721E-02 rms(broyden)= 0.15712E-02
rms(prec ) = 0.27052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
6.9870 3.3907 2.2233 2.2233 1.3184 1.3184 0.9826 0.9826 1.0283 1.0283
0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.80020612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36452929
PAW double counting = 8325.05942187 -8376.78340415
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.54527992
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.50858978 eV
energy without entropy = -218.52018559 energy(sigma->0) = -218.51245505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1844539E-02 (-0.1817285E-04)
number of electron 101.9999949 magnetization
augmentation part 10.6899301 magnetization
Broyden mixing:
rms(total) = 0.14277E-02 rms(broyden)= 0.14262E-02
rms(prec ) = 0.20868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0028
7.4170 3.8626 2.4108 2.4108 1.4637 1.4637 0.9972 0.9972 0.9257 0.9810
0.9810 1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.83722977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35924766
PAW double counting = 8324.66035255 -8376.38513390
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.50402011
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.51043432 eV
energy without entropy = -218.52203013 energy(sigma->0) = -218.51429959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1213933E-02 (-0.1063639E-04)
number of electron 101.9999949 magnetization
augmentation part 10.6898487 magnetization
Broyden mixing:
rms(total) = 0.60597E-03 rms(broyden)= 0.60498E-03
rms(prec ) = 0.10205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
7.6941 4.2519 2.4566 2.4566 1.6439 1.2678 1.2678 0.9853 0.9853 0.9529
0.9880 0.9880 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.87137219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35799940
PAW double counting = 8324.71521767 -8376.44113880
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.46870359
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.51164825 eV
energy without entropy = -218.52324406 energy(sigma->0) = -218.51551352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3354241E-03 (-0.1692375E-05)
number of electron 101.9999949 magnetization
augmentation part 10.6898106 magnetization
Broyden mixing:
rms(total) = 0.48747E-03 rms(broyden)= 0.48713E-03
rms(prec ) = 0.77157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0651
7.9138 5.0672 2.6067 2.6067 1.5782 1.5782 1.5877 1.0084 1.0084 0.9666
0.9666 1.0246 1.0246 1.0190 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.92061884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35856341
PAW double counting = 8324.32639730 -8376.05075117
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.42192362
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.51198368 eV
energy without entropy = -218.52357949 energy(sigma->0) = -218.51584895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3223518E-03 (-0.2165287E-05)
number of electron 101.9999949 magnetization
augmentation part 10.6897586 magnetization
Broyden mixing:
rms(total) = 0.23684E-03 rms(broyden)= 0.23642E-03
rms(prec ) = 0.40235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0584
8.0799 5.3541 2.8649 2.5386 2.0332 1.6634 1.0246 1.0246 1.2394 1.2394
1.0282 1.0282 0.9444 0.9444 0.9632 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.93038681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35851667
PAW double counting = 8324.02529228 -8375.74900656
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.41307087
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.51230603 eV
energy without entropy = -218.52390184 energy(sigma->0) = -218.51617130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9159341E-04 (-0.3922179E-06)
number of electron 101.9999949 magnetization
augmentation part 10.6897699 magnetization
Broyden mixing:
rms(total) = 0.12813E-03 rms(broyden)= 0.12809E-03
rms(prec ) = 0.24706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0923
8.1244 5.8513 3.1951 2.6049 2.3270 1.5509 1.4666 1.4666 1.0186 1.0186
1.0155 1.0155 0.9844 0.9844 0.9629 0.9909 0.9909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.94582648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35845244
PAW double counting = 8323.99759954 -8375.72133085
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.39764153
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.51239762 eV
energy without entropy = -218.52399343 energy(sigma->0) = -218.51626289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5925214E-04 (-0.3361254E-06)
number of electron 101.9999949 magnetization
augmentation part 10.6897822 magnetization
Broyden mixing:
rms(total) = 0.97138E-04 rms(broyden)= 0.97082E-04
rms(prec ) = 0.15648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1258
8.2862 6.2238 3.7639 2.5471 2.5471 1.7699 1.7699 1.0279 1.0279 1.2234
1.2234 1.0229 1.0229 0.9297 0.9850 0.9850 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.95104254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35822290
PAW double counting = 8324.03029547 -8375.75411253
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.39216941
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.51245687 eV
energy without entropy = -218.52405269 energy(sigma->0) = -218.51632215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1806623E-04 (-0.1325310E-06)
number of electron 101.9999949 magnetization
augmentation part 10.6897802 magnetization
Broyden mixing:
rms(total) = 0.65748E-04 rms(broyden)= 0.65731E-04
rms(prec ) = 0.10231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1257
8.3872 6.4348 4.1501 2.6733 2.4083 2.2095 1.5437 1.2922 1.2922 1.0197
1.0197 1.0161 1.0161 1.0125 1.0125 1.0148 1.0148 0.9925 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.96709356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35835451
PAW double counting = 8324.07069529 -8375.79456098
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.37621945
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.51247494 eV
energy without entropy = -218.52407075 energy(sigma->0) = -218.51634021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6897078E-05 (-0.4871410E-07)
number of electron 101.9999949 magnetization
augmentation part 10.6897802 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7671.64642062
-Hartree energ DENC = -11999.97279968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35835392
PAW double counting = 8324.04943289 -8375.77328862
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1299.37052960
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.51248184 eV
energy without entropy = -218.52407765 energy(sigma->0) = -218.51634711
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-110.7898 2 -58.8209 3 -58.1458 4 -57.9483 5 -58.0097
6 -58.2334 7 -58.1061 8 -58.6362 9 -58.6829 10 -58.3969
11 -58.0843 12 -41.2814 13 -41.2017 14 -41.1365 15 -41.0189
16 -41.1724 17 -41.1165 18 -41.4614 19 -41.3331 20 -41.3632
21 -41.3263 22 -41.3345 23 -43.4481 24 -43.5880 25 -41.4610
26 -41.4182 27 -41.2682 28 -41.4128 29 -41.3916 30 -41.5752
31 -41.2495 32 -41.2480 33 -40.8071 34 -40.6430 35 -40.5814
36 -40.9318 37 -40.7249 38 -78.9976 39 -78.7341 40 -72.7857
41 -72.0764
E-fermi : -3.7419 XC(G=0): -1.3116 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5573 2.00000
2 -25.2682 2.00000
3 -25.2369 2.00000
4 -25.1878 2.00000
5 -25.1482 2.00000
6 -22.9210 2.00000
7 -22.5017 2.00000
8 -21.5973 2.00000
9 -21.5528 2.00000
10 -20.5950 2.00000
11 -18.1338 2.00000
12 -17.1916 2.00000
13 -16.9715 2.00000
14 -16.5099 2.00000
15 -15.7849 2.00000
16 -14.5724 2.00000
17 -14.5060 2.00000
18 -13.4952 2.00000
19 -13.0655 2.00000
20 -12.0793 2.00000
21 -11.7307 2.00000
22 -11.2612 2.00000
23 -11.0584 2.00000
24 -10.7363 2.00000
25 -10.5010 2.00000
26 -10.4167 2.00000
27 -10.1244 2.00000
28 -10.0404 2.00000
29 -9.9721 2.00000
30 -9.8197 2.00000
31 -9.7489 2.00000
32 -9.4594 2.00000
33 -9.0134 2.00000
34 -8.7927 2.00000
35 -8.6099 2.00000
36 -8.4764 2.00000
37 -8.2892 2.00000
38 -8.0529 2.00000
39 -7.9994 2.00000
40 -7.8896 2.00000
41 -7.8087 2.00000
42 -7.7236 2.00000
43 -7.4300 2.00000
44 -7.1619 2.00000
45 -7.0594 2.00000
46 -6.5815 2.00000
47 -6.1106 2.00000
48 -5.6987 2.00000
49 -5.5517 2.00000
50 -4.7799 2.00000
51 -3.9103 2.00000
52 -2.3226 -0.00000
53 -0.3927 -0.00000
54 -0.2358 -0.00000
55 0.0975 -0.00000
56 0.1747 -0.00000
57 0.3366 -0.00000
58 0.4328 -0.00000
59 0.5467 -0.00000
60 0.6650 -0.00000
61 0.7636 -0.00000
62 0.8402 -0.00000
63 0.9136 -0.00000
64 0.9909 -0.00000
65 1.0332 -0.00000
66 1.0716 -0.00000
67 1.1961 -0.00000
68 1.2400 -0.00000
69 1.3161 -0.00000
70 1.3326 -0.00000
71 1.4102 -0.00000
72 1.4296 -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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-0.002 -24.918 -0.017 0.010 0.022 0.000 7.500 0.008
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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 13.24078 13.24078 13.24078
Ewald 1879.11817 3686.62678 2105.89477 309.41566 -34.91000 -50.35160
Hartree 3255.51532 5141.32311 3603.13789 384.04745 8.17724 -24.71213
E(xc) -403.69553 -404.28862 -404.47301 -0.65457 -0.26261 -0.16793
Local -6237.15145 -9949.63733 -6841.90741 -712.45173 4.88356 61.06898
n-local -121.40586 -128.38393 -122.65327 -2.03200 -1.56334 -1.15566
augment 195.74799 197.14878 196.76992 0.77801 1.71419 1.24631
Kinetic 1413.85647 1439.08018 1443.14676 17.11169 20.03907 11.38661
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7741121 -4.8902462 -6.8435774 -3.7854822 -1.9218965 -2.6854187
in kB -2.2663627 -2.3214938 -3.2487776 -1.7970411 -0.9123612 -1.2748198
external PRESSURE = -2.6122114 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
-----------------------------------------------------------------------------------------------
0.103E+03 0.967E+02 -.447E+02 -.100E+03 -.935E+02 0.420E+02 -.387E+01 -.363E+01 0.226E+01 0.254E-03 -.177E-04 -.156E-04
-.181E+02 -.689E+02 0.132E+03 0.185E+02 0.693E+02 -.132E+03 -.408E+00 -.540E+00 0.374E-01 0.173E-03 0.496E-04 0.129E-03
0.346E+02 -.268E+03 0.513E+02 -.351E+02 0.269E+03 -.505E+02 0.325E+00 -.634E+00 -.817E+00 0.350E-03 -.278E-03 0.104E-03
-.120E+03 -.221E+03 -.110E+03 0.120E+03 0.221E+03 0.111E+03 -.191E+00 -.181E+00 -.426E+00 0.673E-04 -.385E-03 -.198E-03
-.265E+03 -.448E+02 -.451E+02 0.266E+03 0.450E+02 0.455E+02 -.193E+00 -.281E+00 -.389E+00 -.269E-03 0.766E-04 -.771E-04
-.217E+03 0.417E+02 0.154E+03 0.217E+03 -.419E+02 -.154E+03 -.344E+00 0.136E+00 -.425E+00 0.732E-04 0.245E-03 0.217E-03
0.711E+02 -.553E+02 0.271E+03 -.713E+02 0.552E+02 -.272E+03 0.235E+00 0.951E-01 0.247E+00 -.291E-04 0.146E-05 -.261E-04
0.922E+02 -.284E+02 -.276E+03 -.942E+02 0.289E+02 0.279E+03 0.201E+01 -.450E+00 -.264E+01 0.164E-03 -.436E-04 -.162E-03
-.170E+03 0.168E+03 -.153E+03 0.172E+03 -.170E+03 0.154E+03 -.160E+01 0.274E+01 -.751E+00 -.567E-04 0.180E-03 0.749E-04
-.179E+03 0.125E+03 0.124E+03 0.182E+03 -.126E+03 -.126E+03 -.251E+01 0.492E+00 0.114E+01 -.732E-04 0.161E-04 0.130E-03
0.864E+02 0.236E+03 -.603E+02 -.877E+02 -.239E+03 0.619E+02 0.107E+01 0.229E+01 -.135E+01 0.103E-03 0.208E-03 -.248E-04
-.127E+02 -.821E+02 0.648E+02 0.138E+02 0.850E+02 -.689E+02 -.110E+01 -.295E+01 0.422E+01 0.427E-04 -.710E-04 0.152E-04
0.587E+02 -.785E+02 -.145E+02 -.635E+02 0.804E+02 0.166E+02 0.485E+01 -.197E+01 -.203E+01 0.138E-04 -.617E-04 0.219E-04
-.489E+02 -.876E+02 -.120E+02 0.515E+02 0.925E+02 0.120E+02 -.261E+01 -.486E+01 0.675E-01 0.350E-05 -.922E-04 -.455E-05
-.485E+01 -.397E+02 -.824E+02 0.298E+01 0.390E+02 0.876E+02 0.185E+01 0.699E+00 -.519E+01 0.188E-04 -.555E-04 -.241E-04
-.974E+02 -.285E+02 0.119E+02 0.102E+03 0.301E+02 -.132E+02 -.508E+01 -.168E+01 0.131E+01 -.438E-04 -.210E-04 -.437E-05
-.633E+02 0.264E+02 -.573E+02 0.639E+02 -.299E+02 0.616E+02 -.607E+00 0.343E+01 -.427E+01 -.265E-04 0.130E-04 -.989E-05
-.590E+02 0.641E+02 0.313E+02 0.600E+02 -.696E+02 -.316E+02 -.963E+00 0.542E+01 0.228E+00 0.228E-04 0.860E-05 0.194E-04
-.611E+02 -.233E+02 0.853E+02 0.630E+02 0.253E+02 -.899E+02 -.180E+01 -.201E+01 0.462E+01 0.185E-04 0.121E-04 0.252E-04
-.157E+02 -.440E+02 0.900E+02 0.180E+02 0.469E+02 -.938E+02 -.229E+01 -.294E+01 0.382E+01 -.395E-05 -.157E-04 0.106E-04
0.766E+02 -.386E+02 0.491E+02 -.817E+02 0.402E+02 -.487E+02 0.521E+01 -.167E+01 -.355E+00 -.174E-04 -.185E-04 -.466E-05
0.785E+01 0.466E+02 0.787E+02 -.800E+01 -.518E+02 -.805E+02 0.144E+00 0.521E+01 0.177E+01 -.154E-04 0.415E-05 0.681E-05
0.112E+03 0.116E+02 -.780E+02 -.118E+03 -.149E+02 0.832E+02 0.520E+01 0.328E+01 -.530E+01 -.429E-04 -.276E-04 0.419E-04
0.123E+03 -.355E+02 0.563E+02 -.132E+03 0.423E+02 -.600E+02 0.711E+01 -.528E+01 0.303E+01 -.130E-04 -.204E-04 -.379E-05
0.530E+02 0.148E+02 0.603E+02 -.569E+02 -.112E+02 -.624E+02 0.470E+01 -.372E+01 0.187E+01 -.432E-04 0.354E-04 0.539E-05
0.505E+02 -.596E+02 -.507E+02 -.537E+02 0.642E+02 0.500E+02 0.319E+01 -.457E+01 0.725E+00 0.283E-04 -.370E-04 -.447E-05
0.546E+02 0.492E+02 -.614E+02 -.578E+02 -.534E+02 0.626E+02 0.317E+01 0.413E+01 -.122E+01 0.371E-04 0.436E-04 -.425E-04
-.260E+02 -.173E+02 -.911E+02 0.290E+02 0.182E+02 0.952E+02 -.309E+01 -.952E+00 -.428E+01 -.984E-05 -.586E-05 -.849E-04
-.660E+02 0.136E+02 -.745E+02 0.692E+02 -.128E+02 0.786E+02 -.334E+01 -.783E+00 -.419E+01 -.258E-04 0.811E-05 -.466E-04
-.747E+02 0.387E+02 0.139E+02 0.778E+02 -.395E+02 -.183E+02 -.320E+01 0.746E+00 0.442E+01 -.194E-04 0.248E-04 0.545E-04
0.716E+01 0.819E+02 -.446E+02 -.976E+01 -.866E+02 0.455E+02 0.273E+01 0.457E+01 -.862E+00 0.308E-04 0.754E-04 -.364E-05
-.500E+02 -.114E+02 0.594E+02 0.518E+02 0.154E+02 -.620E+02 -.196E+01 -.421E+01 0.274E+01 0.564E-05 0.414E-05 0.129E-04
-.692E+02 0.406E+02 -.302E+02 0.719E+02 -.413E+02 0.336E+02 -.299E+01 0.922E+00 -.393E+01 -.157E-04 0.246E-04 0.996E-05
-.300E+02 0.677E+02 0.557E+02 0.305E+02 -.713E+02 -.585E+02 -.570E+00 0.407E+01 0.284E+01 -.514E-05 0.495E-04 0.275E-04
0.121E+02 0.814E+02 0.302E+02 -.120E+02 -.854E+02 -.328E+02 -.127E+00 0.422E+01 0.279E+01 0.538E-05 0.105E-03 0.190E-04
0.781E+02 0.340E+02 -.241E+02 -.835E+02 -.331E+02 0.257E+02 0.534E+01 -.104E+01 -.146E+01 0.140E-04 0.478E-04 -.438E-05
-.208E+02 0.536E+02 -.613E+02 0.234E+02 -.546E+02 0.654E+02 -.273E+01 0.102E+01 -.430E+01 -.494E-05 0.650E-04 -.310E-04
0.395E+03 -.300E+03 -.883E+02 -.389E+03 0.330E+03 0.666E+02 -.637E+01 -.297E+02 0.219E+02 -.594E-04 -.472E-04 0.794E-04
0.340E+03 0.169E+03 0.153E+03 -.320E+03 -.198E+03 -.144E+03 -.181E+02 0.285E+02 -.801E+01 -.249E-03 -.379E-04 -.636E-04
-.973E+02 -.288E+02 -.224E+03 0.106E+03 0.466E+02 0.215E+03 -.876E+01 -.180E+02 0.869E+01 0.104E-03 -.226E-03 0.436E-03
0.342E+02 0.131E+03 0.968E+02 -.367E+02 -.120E+03 -.931E+02 0.310E+01 -.110E+02 -.320E+01 0.180E-03 -.209E-03 0.176E-03
-----------------------------------------------------------------------------------------------
0.246E+02 0.311E+02 -.133E+02 0.334E-12 -.114E-12 0.142E-12 -.246E+02 -.311E+02 0.133E+02 0.688E-03 -.373E-03 0.780E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.59145 7.85438 8.22560 -1.272200 -0.425643 -0.443519
8.71658 9.13495 6.77115 -0.072371 -0.136479 0.065205
8.78982 10.58622 7.27846 -0.119046 -0.075510 -0.039950
9.95321 10.62601 8.28202 -0.001262 0.000126 0.013057
10.88473 9.44684 7.88872 0.034342 -0.011710 -0.015664
10.19681 8.75435 6.69608 0.047516 -0.061634 -0.094939
7.94070 8.96742 5.47477 -0.022057 0.015823 -0.209413
7.61838 7.84320 11.30751 0.018465 0.011323 -0.109488
9.34504 6.47531 10.30813 -0.042704 0.014735 -0.027068
9.09423 4.60836 6.54923 0.554462 -0.411669 -0.147257
7.27371 3.63047 7.71456 -0.214625 -0.545957 0.255052
9.03330 11.19800 6.38155 -0.033173 -0.039464 0.118132
7.84096 10.97100 7.67720 -0.020802 0.005589 0.026086
10.47381 11.59329 8.25949 -0.007295 0.018307 0.006733
9.58184 10.48420 9.30707 -0.024599 0.010747 0.020153
11.89530 9.78521 7.61922 0.003875 -0.004410 0.007254
10.99923 8.75377 8.73567 -0.015205 -0.007691 -0.013184
10.37938 7.67141 6.65650 0.056007 -0.023547 -0.056742
10.56673 9.17983 5.74283 0.105848 -0.040018 0.004710
8.42445 9.58004 4.69021 -0.022452 -0.014420 -0.016201
6.89350 9.30482 5.55971 0.106515 -0.023580 0.031951
7.92535 7.92207 5.12859 -0.003807 0.059303 -0.016509
5.42764 8.64987 9.28460 -0.055308 -0.000309 -0.035675
5.39408 7.11115 6.80961 -1.717543 1.505619 -0.635557
6.97996 5.40057 6.66372 0.858109 -0.159607 -0.276247
6.98941 8.73356 11.15915 0.002139 -0.021834 0.006425
6.96439 6.98109 11.55407 0.030032 -0.006224 0.036260
8.26604 8.03188 12.18911 -0.056269 -0.036901 -0.102715
10.02058 6.64119 11.17015 -0.061563 -0.004960 -0.012617
9.97332 6.33836 9.41286 -0.021060 -0.054091 0.034674
8.78308 5.53688 10.48895 0.129568 -0.056864 0.018408
9.48460 5.48461 5.99276 -0.183540 -0.204785 0.152233
9.76957 4.40982 7.43652 -0.253749 0.254087 -0.556937
9.22033 3.68865 5.90114 -0.055658 0.442876 0.092377
7.30807 2.69375 7.09047 -0.048957 0.232952 0.191385
6.23237 3.82512 8.00055 -0.070861 -0.182694 0.134310
7.86914 3.41436 8.63675 -0.166048 0.054256 -0.228709
6.03390 9.06400 8.64678 0.136105 0.267811 0.170872
6.09627 6.57350 7.10988 2.005417 -0.162884 1.372709
8.46940 7.63100 10.13879 -0.124676 -0.163245 -0.261642
7.75158 4.77328 7.01184 0.598432 -0.017423 0.542050
-----------------------------------------------------------------------------------
total drift: 0.003120 0.000348 -0.005720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -218.5124818382 eV
energy without entropy= -218.5240776489 energy(sigma->0) = -218.51634711
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.956 0.877 10.024 11.857
2 0.672 1.394 0.030 2.095
3 0.673 1.477 0.030 2.180
4 0.668 1.482 0.029 2.179
5 0.668 1.479 0.029 2.176
6 0.673 1.481 0.030 2.184
7 0.673 1.499 0.026 2.199
8 0.670 1.474 0.034 2.178
9 0.670 1.474 0.035 2.179
10 0.665 1.461 0.036 2.163
11 0.669 1.481 0.037 2.187
12 0.163 0.002 0.000 0.166
13 0.165 0.002 0.000 0.167
14 0.166 0.002 0.000 0.169
15 0.166 0.002 0.000 0.169
16 0.166 0.002 0.000 0.169
17 0.166 0.002 0.000 0.169
18 0.166 0.002 0.000 0.169
19 0.165 0.002 0.000 0.167
20 0.163 0.002 0.000 0.166
21 0.164 0.002 0.000 0.166
22 0.164 0.002 0.000 0.167
23 0.157 0.006 0.000 0.163
24 0.170 0.007 0.001 0.178
25 0.143 0.005 0.000 0.148
26 0.165 0.002 0.000 0.167
27 0.165 0.002 0.000 0.167
28 0.163 0.002 0.000 0.166
29 0.165 0.002 0.000 0.167
30 0.166 0.002 0.000 0.168
31 0.165 0.002 0.000 0.167
32 0.164 0.002 0.000 0.166
33 0.161 0.002 0.000 0.163
34 0.162 0.002 0.000 0.163
35 0.162 0.002 0.000 0.164
36 0.166 0.002 0.000 0.168
37 0.164 0.002 0.000 0.166
38 1.257 2.873 0.009 4.139
39 1.262 2.879 0.010 4.150
40 0.978 2.099 0.021 3.098
41 0.951 2.237 0.026 3.214
--------------------------------------------------
tot 16.36 25.73 10.41 52.50
total amount of memory used by VASP MPI-rank0 240717. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5245. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 173.648
User time (sec): 157.737
System time (sec): 15.911
Elapsed time (sec): 175.196
Maximum memory used (kb): 806244.
Average memory used (kb): N/A
Minor page faults: 274156
Major page faults: 0
Voluntary context switches: 5999