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 0.545 0.535 0.514- 4 2.06 3 2.06 7 2.21 2 2.49
2 0.554 0.673 0.422- 5 1.41 6 1.44 1 2.49
3 0.412 0.501 0.523- 11 1.45 10 1.45 1 2.06
4 0.594 0.422 0.455- 12 1.45 13 1.45 1 2.06
5 0.619 0.736 0.445- 15 1.07 14 1.08 16 1.09 2 1.41
6 0.557 0.657 0.328- 18 1.07 19 1.08 17 1.10 2 1.44
7 0.609 0.568 0.642- 28 1.10 8 1.53 9 1.53 1 2.21
8 0.707 0.593 0.635- 23 1.10 22 1.10 24 1.10 7 1.53
9 0.594 0.492 0.709- 27 1.10 26 1.10 25 1.10 7 1.53
10 0.388 0.411 0.550- 29 1.10 31 1.11 30 1.11 3 1.45
11 0.349 0.567 0.557- 33 1.10 32 1.11 34 1.11 3 1.45
12 0.687 0.396 0.464- 35 1.10 36 1.11 37 1.11 4 1.45
13 0.554 0.389 0.373- 39 1.10 40 1.11 38 1.11 4 1.45
14 0.617 0.749 0.516- 5 1.08
15 0.686 0.717 0.427- 5 1.07
16 0.607 0.798 0.409- 5 1.09
17 0.546 0.718 0.289- 6 1.10
18 0.506 0.610 0.311- 6 1.07
19 0.620 0.631 0.305- 6 1.08
20 0.368 0.719 0.390- 41 0.94
21 0.466 0.718 0.425- 41 0.95
22 0.749 0.537 0.613- 8 1.10
23 0.719 0.648 0.588- 8 1.10
24 0.733 0.615 0.701- 8 1.10
25 0.620 0.511 0.775- 9 1.10
26 0.628 0.431 0.689- 9 1.10
27 0.523 0.476 0.717- 9 1.10
28 0.571 0.626 0.663- 7 1.10
29 0.438 0.363 0.526- 10 1.10
30 0.383 0.404 0.624- 10 1.11
31 0.323 0.393 0.522- 10 1.11
32 0.281 0.553 0.532- 11 1.11
33 0.367 0.634 0.535- 11 1.10
34 0.345 0.567 0.631- 11 1.11
35 0.714 0.418 0.528- 12 1.10
36 0.692 0.322 0.462- 12 1.11
37 0.730 0.422 0.410- 12 1.11
38 0.589 0.413 0.312- 13 1.11
39 0.484 0.409 0.369- 13 1.10
40 0.557 0.315 0.371- 13 1.11
41 0.409 0.744 0.429- 20 0.94 21 0.95
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)
0.544906260 0.534846560 0.514368600
0.554135280 0.672509400 0.422067840
0.411742370 0.501185070 0.522732960
0.594251140 0.421618640 0.454881410
0.619411160 0.736317190 0.444880980
0.557216080 0.656616140 0.327683800
0.609344690 0.567602140 0.642447050
0.707424270 0.593302660 0.634884980
0.593784120 0.492386370 0.709201850
0.388340760 0.411269810 0.550312570
0.349310690 0.566879770 0.557050640
0.686663270 0.395610710 0.463934140
0.554376770 0.388918030 0.372958950
0.616545530 0.748503890 0.515848670
0.685930730 0.716759250 0.426860630
0.607124860 0.798276170 0.409135690
0.545616610 0.717579670 0.289199190
0.506250020 0.609965030 0.310624750
0.620042050 0.630591410 0.304569180
0.367517070 0.718733290 0.389538670
0.465846210 0.718438750 0.424863210
0.749175600 0.536979180 0.613441810
0.718730420 0.648248320 0.588075580
0.732618340 0.614824690 0.700503680
0.619678150 0.511418920 0.775327170
0.628415900 0.430867780 0.689291550
0.522817670 0.476351880 0.717356250
0.570732490 0.626490670 0.663472390
0.437930220 0.363018800 0.526374460
0.382801540 0.403642240 0.623841270
0.322691990 0.392576770 0.522156850
0.281443730 0.552657860 0.531662470
0.367120230 0.634463960 0.535088880
0.344579640 0.566788370 0.630994640
0.714169160 0.418168710 0.527957530
0.692415730 0.322094420 0.462251680
0.730158480 0.421542600 0.410174380
0.588658980 0.413005130 0.312039540
0.484081490 0.408859370 0.368693920
0.556692380 0.315178560 0.371094300
0.408580690 0.744481410 0.429131980
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)
0.54490626 0.53484656 0.51436860
0.55413528 0.67250940 0.42206784
0.41174237 0.50118507 0.52273296
0.59425114 0.42161864 0.45488141
0.61941116 0.73631719 0.44488098
0.55721608 0.65661614 0.32768380
0.60934469 0.56760214 0.64244705
0.70742427 0.59330266 0.63488498
0.59378412 0.49238637 0.70920185
0.38834076 0.41126981 0.55031257
0.34931069 0.56687977 0.55705064
0.68666327 0.39561071 0.46393414
0.55437677 0.38891803 0.37295895
0.61654553 0.74850389 0.51584867
0.68593073 0.71675925 0.42686063
0.60712486 0.79827617 0.40913569
0.54561661 0.71757967 0.28919919
0.50625002 0.60996503 0.31062475
0.62004205 0.63059141 0.30456918
0.36751707 0.71873329 0.38953867
0.46584621 0.71843875 0.42486321
0.74917560 0.53697918 0.61344181
0.71873042 0.64824832 0.58807558
0.73261834 0.61482469 0.70050368
0.61967815 0.51141892 0.77532717
0.62841590 0.43086778 0.68929155
0.52281767 0.47635188 0.71735625
0.57073249 0.62649067 0.66347239
0.43793022 0.36301880 0.52637446
0.38280154 0.40364224 0.62384127
0.32269199 0.39257677 0.52215685
0.28144373 0.55265786 0.53166247
0.36712023 0.63446396 0.53508888
0.34457964 0.56678837 0.63099464
0.71416916 0.41816871 0.52795753
0.69241573 0.32209442 0.46225168
0.73015848 0.42154260 0.41017438
0.58865898 0.41300513 0.31203954
0.48408149 0.40885937 0.36869392
0.55669238 0.31517856 0.37109430
0.40858069 0.74448141 0.42913198
position of ions in cartesian coordinates (Angst):
8.17359390 8.02269840 7.71552900
8.31202920 10.08764100 6.33101760
6.17613555 7.51777605 7.84099440
8.91376710 6.32427960 6.82322115
9.29116740 11.04475785 6.67321470
8.35824120 9.84924210 4.91525700
9.14017035 8.51403210 9.63670575
10.61136405 8.89953990 9.52327470
8.90676180 7.38579555 10.63802775
5.82511140 6.16904715 8.25468855
5.23966035 8.50319655 8.35575960
10.29994905 5.93416065 6.95901210
8.31565155 5.83377045 5.59438425
9.24818295 11.22755835 7.73773005
10.28896095 10.75138875 6.40290945
9.10687290 11.97414255 6.13703535
8.18424915 10.76369505 4.33798785
7.59375030 9.14947545 4.65937125
9.30063075 9.45887115 4.56853770
5.51275605 10.78099935 5.84308005
6.98769315 10.77658125 6.37294815
11.23763400 8.05468770 9.20162715
10.78095630 9.72372480 8.82113370
10.98927510 9.22237035 10.50755520
9.29517225 7.67128380 11.62990755
9.42623850 6.46301670 10.33937325
7.84226505 7.14527820 10.76034375
8.56098735 9.39736005 9.95208585
6.56895330 5.44528200 7.89561690
5.74202310 6.05463360 9.35761905
4.84037985 5.88865155 7.83235275
4.22165595 8.28986790 7.97493705
5.50680345 9.51695940 8.02633320
5.16869460 8.50182555 9.46491960
10.71253740 6.27253065 7.91936295
10.38623595 4.83141630 6.93377520
10.95237720 6.32313900 6.15261570
8.82988470 6.19507695 4.68059310
7.26122235 6.13289055 5.53040880
8.35038570 4.72767840 5.56641450
6.12871035 11.16722115 6.43697970
--------------------------------------------------------------------------------------------------------
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 240757. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5286. 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 2767
Maximum index for augmentation-charges 2174 (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) : 0.5605553E+03 (-0.2864228E+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 = 7131.84519784
-Hartree energ DENC = -10754.95104205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.24069502
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = -0.04230293
eigenvalues EBANDS = -886.58017928
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 560.55532103 eV
energy without entropy = 560.59762396 energy(sigma->0) = 560.56942201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5879742E+03 (-0.5622521E+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 = 7131.84519784
-Hartree energ DENC = -10754.95104205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.24069502
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -1474.60832483
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.41892573 eV
energy without entropy = -27.43052158 energy(sigma->0) = -27.42279101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1933209E+03 (-0.1915841E+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 = 7131.84519784
-Hartree energ DENC = -10754.95104205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.24069502
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02573154
eigenvalues EBANDS = -1667.94335609
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.73982131 eV
energy without entropy = -220.76555285 energy(sigma->0) = -220.74839849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1869122E+02 (-0.1861002E+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 = 7131.84519784
-Hartree energ DENC = -10754.95104205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.24069502
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02521634
eigenvalues EBANDS = -1686.63405719
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.43103761 eV
energy without entropy = -239.45625394 energy(sigma->0) = -239.43944305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4933073E+00 (-0.4928699E+00)
number of electron 98.0000043 magnetization
augmentation part 11.0128674 magnetization
Broyden mixing:
rms(total) = 0.26184E+01 rms(broyden)= 0.26164E+01
rms(prec ) = 0.30979E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -10754.95104205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.24069502
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02530388
eigenvalues EBANDS = -1687.12745203
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.92434491 eV
energy without entropy = -239.94964878 energy(sigma->0) = -239.93277953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2250144E+02 (-0.4798037E+01)
number of electron 98.0000035 magnetization
augmentation part 10.4445756 magnetization
Broyden mixing:
rms(total) = 0.12750E+01 rms(broyden)= 0.12745E+01
rms(prec ) = 0.14300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
1.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -10942.24485684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79754782
PAW double counting = 5085.93475858 -5132.91266035
entropy T*S EENTRO = 0.02003382
eigenvalues EBANDS = -1488.87289319
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.42290201 eV
energy without entropy = -217.44293583 energy(sigma->0) = -217.42957995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2932288E+01 (-0.1063062E+01)
number of electron 98.0000033 magnetization
augmentation part 10.2721376 magnetization
Broyden mixing:
rms(total) = 0.69199E+00 rms(broyden)= 0.69178E+00
rms(prec ) = 0.75526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
1.3168 2.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11043.89514999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61448132
PAW double counting = 6707.40098243 -6756.80012594
entropy T*S EENTRO = 0.02363813
eigenvalues EBANDS = -1387.68960808
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.49061398 eV
energy without entropy = -214.51425211 energy(sigma->0) = -214.49849336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8325725E+00 (-0.1478798E+00)
number of electron 98.0000034 magnetization
augmentation part 10.2841370 magnetization
Broyden mixing:
rms(total) = 0.13832E+00 rms(broyden)= 0.13825E+00
rms(prec ) = 0.19671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.3036 1.1455 1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11095.98859614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60291006
PAW double counting = 7958.34389842 -8010.33703470
entropy T*S EENTRO = 0.01579441
eigenvalues EBANDS = -1335.15018165
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.65804145 eV
energy without entropy = -213.67383586 energy(sigma->0) = -213.66330625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1329518E+00 (-0.2976320E-01)
number of electron 98.0000034 magnetization
augmentation part 10.2563293 magnetization
Broyden mixing:
rms(total) = 0.68873E-01 rms(broyden)= 0.68798E-01
rms(prec ) = 0.11621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.1673 1.0540 1.0540 1.7327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11122.63074472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.74355037
PAW double counting = 8195.41130959 -8247.39626416
entropy T*S EENTRO = 0.02401974
eigenvalues EBANDS = -1309.53212865
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.52508968 eV
energy without entropy = -213.54910942 energy(sigma->0) = -213.53309626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2749115E-01 (-0.1797508E-01)
number of electron 98.0000033 magnetization
augmentation part 10.2591805 magnetization
Broyden mixing:
rms(total) = 0.85276E-01 rms(broyden)= 0.85073E-01
rms(prec ) = 0.12415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
2.1603 1.6945 1.0054 1.0054 0.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11135.89988732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.89957473
PAW double counting = 8166.11831978 -8217.99651751
entropy T*S EENTRO = 0.02554958
eigenvalues EBANDS = -1296.49980594
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.49759853 eV
energy without entropy = -213.52314811 energy(sigma->0) = -213.50611506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1342035E-01 (-0.9402777E-02)
number of electron 98.0000034 magnetization
augmentation part 10.2556476 magnetization
Broyden mixing:
rms(total) = 0.35070E-01 rms(broyden)= 0.34828E-01
rms(prec ) = 0.71860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
2.0104 2.0104 1.1216 1.1216 0.9199 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11138.52123502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.96505919
PAW double counting = 8162.62970180 -8214.47149186
entropy T*S EENTRO = 0.02543213
eigenvalues EBANDS = -1293.96681257
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.48417818 eV
energy without entropy = -213.50961032 energy(sigma->0) = -213.49265556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1081002E-01 (-0.1905662E-02)
number of electron 98.0000034 magnetization
augmentation part 10.2595685 magnetization
Broyden mixing:
rms(total) = 0.19885E-01 rms(broyden)= 0.19874E-01
rms(prec ) = 0.49302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.6109 2.6109 1.1924 1.0213 1.0213 0.9946 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11149.67939407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13452341
PAW double counting = 8147.87854933 -8199.65506071
entropy T*S EENTRO = 0.02502935
eigenvalues EBANDS = -1283.03218362
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.47336816 eV
energy without entropy = -213.49839751 energy(sigma->0) = -213.48171128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5322416E-02 (-0.1982418E-02)
number of electron 98.0000034 magnetization
augmentation part 10.2593796 magnetization
Broyden mixing:
rms(total) = 0.26227E-01 rms(broyden)= 0.26186E-01
rms(prec ) = 0.40560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
3.1178 2.5118 1.3293 1.3293 1.0901 1.0901 0.8256 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11164.72445827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.34805954
PAW double counting = 8110.12456812 -8161.73848496
entropy T*S EENTRO = 0.02449602
eigenvalues EBANDS = -1268.35739435
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.46804575 eV
energy without entropy = -213.49254177 energy(sigma->0) = -213.47621109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7278488E-02 (-0.1958991E-02)
number of electron 98.0000034 magnetization
augmentation part 10.2552268 magnetization
Broyden mixing:
rms(total) = 0.14766E-01 rms(broyden)= 0.14661E-01
rms(prec ) = 0.22753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5973
3.9416 2.5573 2.2134 1.3095 1.0602 1.0602 1.0809 0.7504 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11172.14954022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43289682
PAW double counting = 8108.99510941 -8160.57014263
entropy T*S EENTRO = 0.02546696
eigenvalues EBANDS = -1261.06428270
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.47532423 eV
energy without entropy = -213.50079119 energy(sigma->0) = -213.48381322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1188671E-01 (-0.3107726E-03)
number of electron 98.0000034 magnetization
augmentation part 10.2560343 magnetization
Broyden mixing:
rms(total) = 0.13208E-01 rms(broyden)= 0.13198E-01
rms(prec ) = 0.18007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
4.7321 2.5725 2.3449 1.0882 1.0882 1.1602 1.1602 0.9209 0.9209 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11176.03383686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42905100
PAW double counting = 8108.38348384 -8159.94777603
entropy T*S EENTRO = 0.02554278
eigenvalues EBANDS = -1257.19884381
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.48721094 eV
energy without entropy = -213.51275372 energy(sigma->0) = -213.49572520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5597461E-02 (-0.1259061E-03)
number of electron 98.0000034 magnetization
augmentation part 10.2564322 magnetization
Broyden mixing:
rms(total) = 0.54031E-02 rms(broyden)= 0.53891E-02
rms(prec ) = 0.83162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7317
5.8181 2.6926 2.2030 1.3721 1.3721 1.0478 1.0478 1.1434 1.1434 0.8069
0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11177.21657099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42389987
PAW double counting = 8107.69559802 -8159.25239371
entropy T*S EENTRO = 0.02521976
eigenvalues EBANDS = -1256.02372950
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.49280840 eV
energy without entropy = -213.51802816 energy(sigma->0) = -213.50121499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6279922E-02 (-0.9158704E-04)
number of electron 98.0000034 magnetization
augmentation part 10.2568368 magnetization
Broyden mixing:
rms(total) = 0.33478E-02 rms(broyden)= 0.33174E-02
rms(prec ) = 0.51109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8008
6.4976 3.0466 2.3405 1.4698 1.4698 1.2568 1.2568 1.0649 1.0649 0.9539
0.7871 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11177.64011573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40385771
PAW double counting = 8107.32168917 -8158.87831341
entropy T*S EENTRO = 0.02498301
eigenvalues EBANDS = -1255.58635723
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.49908832 eV
energy without entropy = -213.52407134 energy(sigma->0) = -213.50741599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3581877E-02 (-0.2850186E-04)
number of electron 98.0000034 magnetization
augmentation part 10.2566746 magnetization
Broyden mixing:
rms(total) = 0.20883E-02 rms(broyden)= 0.20877E-02
rms(prec ) = 0.30902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
7.0828 3.2910 2.3145 2.3145 1.4166 1.4166 1.0416 1.0416 1.1106 1.1106
0.8564 0.8564 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11177.91164478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39931388
PAW double counting = 8110.12259203 -8161.68922349
entropy T*S EENTRO = 0.02503938
eigenvalues EBANDS = -1255.30391537
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50267020 eV
energy without entropy = -213.52770958 energy(sigma->0) = -213.51101666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2127739E-02 (-0.1930407E-04)
number of electron 98.0000034 magnetization
augmentation part 10.2566282 magnetization
Broyden mixing:
rms(total) = 0.15475E-02 rms(broyden)= 0.15473E-02
rms(prec ) = 0.22285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.4850 3.9017 2.4073 2.4073 0.4012 1.3984 1.3984 1.2308 1.2308 1.0611
1.0611 0.9117 0.9117 0.8023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11177.92522767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39369584
PAW double counting = 8110.03013134 -8161.60039538
entropy T*S EENTRO = 0.02501657
eigenvalues EBANDS = -1255.28318679
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50479794 eV
energy without entropy = -213.52981451 energy(sigma->0) = -213.51313680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6966116E-03 (-0.6382309E-05)
number of electron 98.0000034 magnetization
augmentation part 10.2565601 magnetization
Broyden mixing:
rms(total) = 0.63570E-03 rms(broyden)= 0.63023E-03
rms(prec ) = 0.10032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9419
7.7677 4.3984 2.4717 2.4717 1.6165 1.6165 0.4012 1.4184 1.0423 1.0423
1.0576 1.0576 0.8017 0.9823 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11177.98960643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39445069
PAW double counting = 8110.38929290 -8161.95990582
entropy T*S EENTRO = 0.02506335
eigenvalues EBANDS = -1255.21995738
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50549455 eV
energy without entropy = -213.53055790 energy(sigma->0) = -213.51384900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4664984E-03 (-0.2194153E-05)
number of electron 98.0000034 magnetization
augmentation part 10.2565469 magnetization
Broyden mixing:
rms(total) = 0.38032E-03 rms(broyden)= 0.37995E-03
rms(prec ) = 0.59740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9694
8.0337 4.9722 2.6072 2.6072 1.7756 1.6757 0.4012 1.3119 1.0390 1.0390
1.1347 1.1347 1.0390 1.0390 0.8196 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11177.98233684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39363242
PAW double counting = 8109.75124518 -8161.31998724
entropy T*S EENTRO = 0.02506878
eigenvalues EBANDS = -1255.22875149
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50596105 eV
energy without entropy = -213.53102983 energy(sigma->0) = -213.51431731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1629161E-03 (-0.7065626E-06)
number of electron 98.0000034 magnetization
augmentation part 10.2565090 magnetization
Broyden mixing:
rms(total) = 0.43831E-03 rms(broyden)= 0.43776E-03
rms(prec ) = 0.60495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
7.9966 5.4991 2.9121 2.4808 1.9579 1.6661 1.6661 0.4012 1.3068 1.3068
1.0213 1.0213 1.0635 1.0635 0.7999 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11177.99850347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39420706
PAW double counting = 8109.77346199 -8161.34187417
entropy T*S EENTRO = 0.02507795
eigenvalues EBANDS = -1255.21366147
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50612396 eV
energy without entropy = -213.53120192 energy(sigma->0) = -213.51448328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1038593E-03 (-0.5687859E-06)
number of electron 98.0000034 magnetization
augmentation part 10.2564884 magnetization
Broyden mixing:
rms(total) = 0.18434E-03 rms(broyden)= 0.18384E-03
rms(prec ) = 0.26207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
8.1877 5.9329 3.3431 2.5445 2.3163 1.6930 1.6930 0.4012 1.2680 1.1504
1.1504 1.0079 1.0079 1.0682 1.0682 0.8020 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11178.00037107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39398160
PAW double counting = 8109.72123993 -8161.28966678
entropy T*S EENTRO = 0.02506676
eigenvalues EBANDS = -1255.21164642
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50622782 eV
energy without entropy = -213.53129459 energy(sigma->0) = -213.51458341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2996795E-04 (-0.2444448E-06)
number of electron 98.0000034 magnetization
augmentation part 10.2565103 magnetization
Broyden mixing:
rms(total) = 0.19283E-03 rms(broyden)= 0.19195E-03
rms(prec ) = 0.24799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
8.2134 6.0865 3.3727 2.7380 2.4348 1.7638 1.7638 0.4012 1.2637 1.2637
1.3164 1.0111 1.0111 1.0476 1.0476 0.9830 0.9830 0.8097 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11178.00122427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39371270
PAW double counting = 8109.69504913 -8161.26358274
entropy T*S EENTRO = 0.02506025
eigenvalues EBANDS = -1255.21044101
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50625779 eV
energy without entropy = -213.53131804 energy(sigma->0) = -213.51461121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1647632E-04 (-0.1110965E-06)
number of electron 98.0000034 magnetization
augmentation part 10.2565277 magnetization
Broyden mixing:
rms(total) = 0.12871E-03 rms(broyden)= 0.12869E-03
rms(prec ) = 0.17156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0652
8.3970 6.5499 4.0544 2.7045 2.3616 2.0311 2.0311 0.4012 1.2467 1.2467
1.2471 1.2471 1.0125 1.0125 1.1046 1.1046 0.8027 0.9296 0.9296 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11178.00877354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39371834
PAW double counting = 8109.75477273 -8161.32350802
entropy T*S EENTRO = 0.02506091
eigenvalues EBANDS = -1255.20271283
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50627427 eV
energy without entropy = -213.53133518 energy(sigma->0) = -213.51462791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7857040E-05 (-0.6819382E-07)
number of electron 98.0000034 magnetization
augmentation part 10.2565277 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7131.84519784
-Hartree energ DENC = -11178.01333152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39373212
PAW double counting = 8109.74870329 -8161.31740849
entropy T*S EENTRO = 0.02506289
eigenvalues EBANDS = -1255.19820855
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50628213 eV
energy without entropy = -213.53134501 energy(sigma->0) = -213.51463642
--------------------------------------------------------------------------------------------------------
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)
1-110.7901 2 -72.2878 3 -72.2818 4 -72.6413 5 -58.2652
6 -58.2558 7 -58.7386 8 -58.2618 9 -58.2916 10 -58.3436
11 -58.0974 12 -58.6977 13 -58.5662 14 -41.4078 15 -41.3289
16 -41.2974 17 -41.2523 18 -41.5068 19 -41.3090 20 -43.3154
21 -42.2721 22 -41.5650 23 -41.5599 24 -41.4952 25 -41.5286
26 -41.5401 27 -41.5669 28 -41.7093 29 -41.2051 30 -40.9300
31 -41.0119 32 -40.8431 33 -40.7955 34 -40.7640 35 -41.6705
36 -41.3680 37 -41.2540 38 -41.1649 39 -41.4264 40 -41.2616
41 -78.4180
E-fermi : -3.9432 XC(G=0): -1.2981 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3763 2.00000
2 -25.3103 2.00000
3 -25.2313 2.00000
4 -25.2007 2.00000
5 -25.1350 2.00000
6 -23.5509 2.00000
7 -21.7355 2.00000
8 -21.6398 2.00000
9 -21.2047 2.00000
10 -19.2874 2.00000
11 -17.0113 2.00000
12 -16.9093 2.00000
13 -16.7725 2.00000
14 -16.5605 2.00000
15 -14.7400 2.00000
16 -14.3019 2.00000
17 -14.1375 2.00000
18 -13.9616 2.00000
19 -12.1659 2.00000
20 -12.0518 2.00000
21 -11.0864 2.00000
22 -10.8145 2.00000
23 -10.6860 2.00000
24 -10.6095 2.00000
25 -10.4400 2.00000
26 -10.3822 2.00000
27 -10.3130 2.00000
28 -10.2146 2.00000
29 -10.0640 2.00000
30 -10.0135 2.00000
31 -9.7110 2.00000
32 -9.1759 2.00000
33 -8.9530 2.00000
34 -8.9011 2.00000
35 -8.7649 2.00000
36 -8.5648 2.00000
37 -8.4970 2.00000
38 -8.2518 2.00000
39 -8.1163 2.00000
40 -8.0739 2.00000
41 -8.0232 2.00000
42 -7.2520 2.00000
43 -7.0497 2.00000
44 -6.7803 2.00000
45 -6.2184 2.00000
46 -5.3482 2.00000
47 -4.7623 2.00000
48 -4.1567 2.06154
49 -4.0888 1.93845
50 -1.7661 -0.00000
51 -0.4717 -0.00000
52 -0.0981 -0.00000
53 0.0071 -0.00000
54 0.1669 -0.00000
55 0.3125 -0.00000
56 0.4060 -0.00000
57 0.4606 -0.00000
58 0.5900 -0.00000
59 0.6515 -0.00000
60 0.7028 -0.00000
61 0.8198 -0.00000
62 0.8528 -0.00000
63 1.0679 -0.00000
64 1.1065 -0.00000
65 1.1347 -0.00000
66 1.1714 -0.00000
67 1.2837 -0.00000
68 1.3313 -0.00000
69 1.3833 0.00000
70 1.4134 0.00000
71 1.4335 0.00000
72 1.5119 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
-24.899 -0.006 -0.024 0.038 0.009 7.494 0.003 0.011
-0.006 -24.913 0.022 0.021 -0.031 0.003 7.500 -0.010
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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 2611.47331 2724.16834 1796.19725 -64.60366 -204.79997 165.74337
Hartree 3835.48136 4099.01674 3243.51800 -78.09522 -280.24109 107.78921
E(xc) -384.31049 -385.06463 -385.32683 -0.06365 0.37771 0.15008
Local -7486.02453 -7885.57311 -6112.31812 138.33500 502.80057 -260.36518
n-local -111.48119 -113.94929 -114.76830 1.81678 4.08691 1.31175
augment 190.34961 192.75642 191.83524 -0.09756 -1.54378 -1.05710
Kinetic 1338.05072 1353.74646 1366.31854 0.41199 -16.26695 -12.25876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.6879887 -2.7498667 -2.3950200 -2.2963216 4.4134119 1.3133632
in kB 2.7001975 -1.3054146 -1.1369620 -1.0901080 2.0951314 0.6234788
external PRESSURE = 0.0859403 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
-----------------------------------------------------------------------------------------------
-.659E+02 -.709E+02 -.477E+02 0.681E+02 0.716E+02 0.514E+02 -.219E+01 0.292E+00 -.450E+01 -.271E-02 -.169E-02 0.132E-02
-.348E+01 -.115E+03 0.556E+02 -.156E+02 0.110E+03 -.431E+02 0.190E+02 0.241E+01 -.121E+02 0.221E-04 -.324E-03 -.878E-04
0.232E+03 0.617E+02 0.368E+02 -.228E+03 -.598E+02 -.535E+02 -.335E+01 -.175E+01 0.166E+02 -.403E-03 -.276E-03 0.587E-04
-.786E+02 0.215E+03 0.621E+02 0.693E+02 -.216E+03 -.489E+02 0.919E+01 0.846E+00 -.131E+02 -.200E-03 -.197E-03 -.561E-04
-.167E+03 -.231E+03 -.583E+01 0.169E+03 0.233E+03 0.679E+01 -.189E+01 -.196E+01 -.235E+00 0.492E-03 0.439E-03 0.342E-03
-.264E+02 -.411E+02 0.278E+03 0.266E+02 0.408E+02 -.281E+03 -.282E+00 0.141E+00 0.254E+01 -.186E-03 -.306E-03 -.748E-03
-.498E+02 -.783E+02 -.174E+03 0.499E+02 0.781E+02 0.173E+03 -.108E+00 0.343E+00 0.559E+00 0.156E-04 -.238E-03 0.236E-03
-.216E+03 -.793E+02 -.101E+03 0.216E+03 0.795E+02 0.101E+03 -.150E+00 -.201E+00 -.242E-01 0.195E-03 0.398E-04 0.133E-03
-.176E+02 0.975E+02 -.235E+03 0.176E+02 -.976E+02 0.235E+03 -.254E-01 0.576E-01 -.317E+00 -.184E-03 -.237E-03 0.109E-03
0.169E+03 0.229E+03 -.683E+02 -.170E+03 -.232E+03 0.692E+02 0.966E+00 0.289E+01 -.904E+00 0.756E-04 0.672E-03 -.615E-04
0.247E+03 -.100E+03 -.925E+02 -.249E+03 0.103E+03 0.934E+02 0.200E+01 -.291E+01 -.854E+00 0.356E-03 -.641E-03 -.975E-04
-.242E+03 0.154E+03 0.233E+02 0.245E+03 -.155E+03 -.235E+02 -.292E+01 0.106E+01 0.231E+00 0.169E-03 -.131E-03 0.642E-04
0.422E+02 0.173E+03 0.228E+03 -.435E+02 -.174E+03 -.230E+03 0.123E+01 0.118E+01 0.289E+01 -.280E-03 0.118E-05 -.964E-04
-.220E+02 -.612E+02 -.627E+02 0.219E+02 0.626E+02 0.690E+02 0.275E+00 -.100E+01 -.572E+01 0.535E-04 0.464E-04 0.114E-03
-.913E+02 -.218E+02 0.232E+02 0.979E+02 0.199E+02 -.249E+02 -.540E+01 0.156E+01 0.149E+01 0.933E-04 0.312E-04 0.263E-04
-.151E+02 -.928E+02 0.329E+02 0.140E+02 0.983E+02 -.358E+02 0.925E+00 -.486E+01 0.276E+01 0.634E-04 0.626E-04 0.187E-04
0.548E+01 -.627E+02 0.785E+02 -.654E+01 0.678E+02 -.816E+02 0.896E+00 -.459E+01 0.301E+01 -.238E-04 -.512E-04 -.928E-04
0.469E+02 0.301E+02 0.720E+02 -.521E+02 -.348E+02 -.739E+02 0.433E+01 0.394E+01 0.146E+01 -.685E-04 -.671E-04 -.710E-04
-.662E+02 0.112E+02 0.689E+02 0.722E+02 -.137E+02 -.711E+02 -.504E+01 0.210E+01 0.190E+01 -.128E-04 -.396E-04 -.830E-04
0.968E+02 0.736E+01 0.749E+02 -.104E+03 -.117E+02 -.817E+02 0.626E+01 0.360E+01 0.572E+01 -.165E-03 -.144E-03 -.116E-03
-.214E+02 -.216E+02 0.142E+02 0.314E+02 0.168E+02 -.146E+02 -.756E+01 0.318E+01 0.292E+00 -.816E-04 -.544E-04 0.367E-05
-.809E+02 0.347E+02 -.471E+01 0.841E+02 -.388E+02 0.313E+01 -.319E+01 0.415E+01 0.158E+01 -.572E-04 0.648E-04 0.475E-04
-.554E+02 -.621E+02 0.124E+02 0.563E+02 0.664E+02 -.160E+02 -.923E+00 -.420E+01 0.355E+01 0.739E-05 -.577E-04 0.111E-03
-.537E+02 -.322E+02 -.723E+02 0.556E+02 0.338E+02 0.772E+02 -.190E+01 -.160E+01 -.481E+01 -.384E-04 -.318E-05 -.725E-04
-.239E+02 -.253E+01 -.909E+02 0.258E+02 0.392E+01 0.958E+02 -.188E+01 -.135E+01 -.489E+01 -.653E-04 -.404E-04 -.922E-04
-.383E+02 0.749E+02 -.316E+02 0.409E+02 -.796E+02 0.302E+02 -.257E+01 0.463E+01 0.143E+01 -.816E-04 0.578E-04 0.321E-04
0.549E+02 0.296E+02 -.602E+02 -.603E+02 -.309E+02 0.609E+02 0.535E+01 0.125E+01 -.676E+00 0.417E-04 0.265E-05 -.387E-04
0.263E+02 -.745E+02 -.624E+02 -.292E+02 0.789E+02 0.640E+02 0.286E+01 -.440E+01 -.160E+01 -.799E-04 0.580E-04 0.699E-04
-.142E+01 0.887E+02 0.525E+01 0.521E+01 -.925E+02 -.708E+01 -.379E+01 0.374E+01 0.183E+01 -.101E-03 0.200E-03 0.482E-04
0.352E+02 0.438E+02 -.786E+02 -.356E+02 -.444E+02 0.839E+02 0.418E+00 0.588E+00 -.522E+01 0.348E-04 0.105E-03 -.150E-03
0.835E+02 0.497E+02 0.177E+02 -.883E+02 -.511E+02 -.198E+02 0.478E+01 0.139E+01 0.206E+01 0.167E-03 0.145E-03 0.330E-04
0.968E+02 0.734E-01 0.117E+02 -.102E+03 -.105E+01 -.135E+02 0.494E+01 0.973E+00 0.185E+01 0.188E-03 -.616E-04 0.475E-05
0.398E+02 -.688E+02 -.643E+01 -.385E+02 0.741E+02 0.463E+01 -.128E+01 -.532E+01 0.175E+01 -.119E-04 -.228E-03 0.469E-04
0.463E+02 -.158E+02 -.837E+02 -.467E+02 0.158E+02 0.890E+02 0.381E+00 -.481E-01 -.525E+01 0.748E-04 -.823E-04 -.134E-03
-.703E+02 0.189E+02 -.473E+02 0.725E+02 -.173E+02 0.521E+02 -.216E+01 -.163E+01 -.484E+01 -.237E-04 -.346E-04 -.224E-04
-.395E+02 0.893E+02 0.344E+01 0.399E+02 -.947E+02 -.353E+01 -.455E+00 0.540E+01 0.105E+00 0.259E-05 0.566E-04 0.164E-04
-.777E+02 0.234E+01 0.554E+02 0.810E+02 -.436E+00 -.593E+02 -.318E+01 -.187E+01 0.390E+01 -.154E-04 -.397E-04 0.361E-04
-.270E+02 0.884E+01 0.910E+02 0.295E+02 -.709E+01 -.954E+02 -.245E+01 -.173E+01 0.443E+01 -.615E-04 -.239E-04 0.495E-04
0.687E+02 0.227E+02 0.530E+02 -.742E+02 -.212E+02 -.534E+02 0.543E+01 -.148E+01 0.374E+00 -.213E-04 0.195E-04 0.388E-04
0.399E+01 0.920E+02 0.336E+02 -.386E+01 -.974E+02 -.337E+02 -.124E+00 0.540E+01 0.168E+00 -.269E-04 0.988E-04 0.802E-05
0.237E+03 -.283E+03 0.233E+02 -.243E+03 0.316E+03 0.637E+01 0.283E+01 -.299E+02 -.282E+02 -.685E-03 -.309E-03 -.624E-05
-----------------------------------------------------------------------------------------------
-.193E+02 0.197E+02 0.307E+02 -.341E-12 0.398E-12 0.113E-12 0.193E+02 -.197E+02 -.307E+02 -.353E-02 -.317E-02 0.946E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.17359 8.02270 7.71553 0.039247 1.039437 -0.849349
8.31203 10.08764 6.33102 -0.062199 -2.041092 0.454427
6.17614 7.51778 7.84099 0.176921 0.178375 -0.125580
8.91377 6.32428 6.82322 -0.146865 0.025883 0.034559
9.29117 11.04476 6.67321 0.177053 0.164347 0.724191
8.35824 9.84924 4.91526 -0.025201 -0.180345 0.083989
9.14017 8.51403 9.63671 0.045780 0.125783 0.095287
10.61136 8.89954 9.52327 0.030303 -0.024647 -0.022664
8.90676 7.38580 10.63803 -0.035974 -0.087054 -0.058192
5.82511 6.16905 8.25469 0.080886 -0.045959 -0.019004
5.23966 8.50320 8.35576 -0.059777 0.106199 0.045906
10.29995 5.93416 6.95901 0.118293 0.046794 0.016519
8.31565 5.83377 5.59438 -0.037539 0.014257 -0.052727
9.24818 11.22756 7.73773 0.144525 0.394730 0.627008
10.28896 10.75139 6.40291 1.243424 -0.294452 -0.180861
9.10687 11.97414 6.13704 -0.240526 0.637484 -0.191369
8.18425 10.76370 4.33799 -0.160034 0.470941 -0.024525
7.59375 9.14948 4.65937 -0.815998 -0.756881 -0.493367
9.30063 9.45887 4.56854 0.967250 -0.434025 -0.340437
5.51276 10.78100 5.84308 -0.923697 -0.733379 -1.116155
6.98769 10.77658 6.37295 2.486080 -1.664818 -0.116756
11.23763 8.05469 9.20163 0.014623 -0.027278 0.002998
10.78096 9.72372 8.82113 0.014799 0.069277 -0.059923
10.98928 9.22237 10.50756 0.027298 0.008897 0.059056
9.29517 7.67128 11.62991 0.031873 0.029772 0.041965
9.42624 6.46302 10.33937 0.012104 -0.038451 0.010727
7.84227 7.14528 10.76034 -0.066022 -0.021364 0.004322
8.56099 9.39736 9.95209 -0.018419 0.029281 -0.014696
6.56895 5.44528 7.89562 0.002362 -0.055430 -0.006809
5.74202 6.05463 9.35762 0.006583 0.014442 0.028586
4.84038 5.88865 7.83235 0.012292 0.005938 -0.030726
4.22166 8.28987 7.97494 0.003048 -0.006693 -0.016451
5.50680 9.51696 8.02633 0.001712 0.056077 -0.051369
5.16869 8.50183 9.46492 -0.001439 -0.027244 0.051520
10.71254 6.27253 7.91936 0.031439 0.000694 0.033443
10.38624 4.83142 6.93378 -0.012079 -0.046250 0.017922
10.95238 6.32314 6.15262 0.063955 0.036270 -0.067630
8.82988 6.19508 4.68059 0.036136 0.021541 -0.021556
7.26122 6.13289 5.53041 -0.072275 0.028333 -0.002502
8.35039 4.72768 5.56641 0.009361 -0.027369 0.030809
6.12871 11.16722 6.43698 -3.099303 3.007977 1.499414
-----------------------------------------------------------------------------------
total drift: 0.000986 0.013700 -0.002029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.5062821252 eV
energy without entropy= -213.5313450135 energy(sigma->0) = -213.51463642
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.949 0.966 10.016 11.930
2 0.982 2.128 0.025 3.135
3 0.957 2.145 0.021 3.123
4 0.958 2.150 0.021 3.130
5 0.680 1.529 0.041 2.249
6 0.679 1.521 0.038 2.238
7 0.665 1.422 0.026 2.113
8 0.672 1.501 0.027 2.199
9 0.672 1.499 0.026 2.197
10 0.670 1.475 0.036 2.180
11 0.670 1.479 0.035 2.184
12 0.670 1.480 0.036 2.186
13 0.670 1.479 0.035 2.184
14 0.171 0.002 0.000 0.173
15 0.173 0.002 0.000 0.176
16 0.168 0.002 0.000 0.170
17 0.167 0.002 0.000 0.169
18 0.174 0.002 0.000 0.176
19 0.172 0.002 0.000 0.175
20 0.168 0.007 0.001 0.176
21 0.159 0.009 0.001 0.169
22 0.166 0.002 0.000 0.168
23 0.166 0.002 0.000 0.168
24 0.164 0.002 0.000 0.167
25 0.164 0.002 0.000 0.166
26 0.165 0.002 0.000 0.167
27 0.165 0.002 0.000 0.167
28 0.165 0.002 0.000 0.168
29 0.166 0.002 0.000 0.168
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 0.164 0.002 0.000 0.166
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 0.168
39 0.166 0.002 0.000 0.168
40 0.165 0.002 0.000 0.167
41 1.246 2.998 0.016 4.260
--------------------------------------------------
tot 15.63 23.84 10.40 49.88
total amount of memory used by VASP MPI-rank0 240757. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5286. 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): 47.205
User time (sec): 39.963
System time (sec): 7.242
Elapsed time (sec): 48.454
Maximum memory used (kb): 800680.
Average memory used (kb): N/A
Minor page faults: 250974
Major page faults: 0
Voluntary context switches: 6153