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 2024.01.30 22:41:39
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 0.531 0.490 0.525- 4 2.07 3 2.10 7 2.21 2 2.42
2 0.536 0.617 0.425- 5 1.43 6 1.44 1 2.42
3 0.394 0.465 0.541- 11 1.46 10 1.46 1 2.10
4 0.574 0.366 0.482- 12 1.45 13 1.46 1 2.07
5 0.608 0.678 0.427- 14 1.09 16 1.09 15 1.09 2 1.43
6 0.508 0.600 0.334- 18 1.08 17 1.10 19 1.10 2 1.44
7 0.597 0.535 0.649- 28 1.10 8 1.53 9 1.53 1 2.21
8 0.695 0.557 0.637- 23 1.10 22 1.10 24 1.10 7 1.53
9 0.581 0.468 0.724- 27 1.10 26 1.10 25 1.10 7 1.53
10 0.370 0.385 0.592- 29 1.10 31 1.10 30 1.11 3 1.46
11 0.341 0.542 0.566- 33 1.10 32 1.11 34 1.11 3 1.46
12 0.666 0.341 0.497- 35 1.10 36 1.11 37 1.11 4 1.45
13 0.540 0.331 0.399- 39 1.10 40 1.11 38 1.11 4 1.46
14 0.626 0.693 0.495- 5 1.09
15 0.667 0.656 0.390- 5 1.09
16 0.588 0.741 0.395- 5 1.09
17 0.486 0.662 0.302- 6 1.10
18 0.452 0.555 0.334- 6 1.08
19 0.559 0.572 0.290- 6 1.10
20 0.296 0.468 0.370- 41 0.96
21 0.378 0.476 0.432- 41 0.99
22 0.735 0.497 0.621- 8 1.10
23 0.707 0.606 0.585- 8 1.10
24 0.722 0.585 0.700- 8 1.10
25 0.609 0.494 0.787- 9 1.10
26 0.612 0.404 0.711- 9 1.10
27 0.509 0.456 0.736- 9 1.10
28 0.560 0.597 0.663- 7 1.10
29 0.414 0.330 0.575- 10 1.10
30 0.372 0.396 0.665- 10 1.11
31 0.301 0.365 0.575- 10 1.10
32 0.270 0.530 0.551- 11 1.11
33 0.362 0.601 0.527- 11 1.10
34 0.345 0.558 0.638- 11 1.11
35 0.689 0.366 0.562- 12 1.10
36 0.671 0.268 0.498- 12 1.11
37 0.712 0.366 0.446- 12 1.11
38 0.579 0.353 0.340- 13 1.11
39 0.470 0.349 0.388- 13 1.10
40 0.543 0.257 0.399- 13 1.11
41 0.349 0.438 0.387- 20 0.96 21 0.99
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)
0.530832950 0.490077210 0.524834450
0.535648610 0.616732130 0.425091250
0.394405440 0.464895550 0.541178640
0.573631920 0.366252720 0.482308260
0.608170020 0.678428880 0.426862340
0.507813780 0.600236630 0.334371550
0.596503390 0.534782800 0.648606380
0.695125670 0.556918150 0.637162240
0.580580690 0.468348410 0.724121710
0.369707460 0.385368540 0.591696340
0.340809840 0.541890220 0.565853050
0.665672420 0.341262990 0.497429040
0.539946230 0.330791770 0.398512790
0.626343300 0.693423030 0.495422800
0.666813270 0.656372490 0.389586600
0.587756290 0.740568140 0.394922110
0.485810930 0.662004930 0.302255170
0.451648680 0.555117070 0.333962980
0.559276970 0.572492110 0.290264100
0.295615670 0.467850710 0.369943760
0.377887430 0.476438510 0.432460690
0.734943810 0.497471950 0.621350820
0.707287890 0.606193890 0.584502840
0.721800900 0.584617900 0.699927130
0.609324690 0.493997650 0.786851790
0.612300300 0.403623020 0.710708780
0.509450160 0.455965140 0.736113020
0.559906460 0.596733830 0.663354610
0.414118910 0.329615060 0.575202270
0.372376960 0.396194070 0.664854700
0.300802330 0.365168590 0.575416450
0.269610440 0.529675520 0.551316030
0.361631670 0.600703330 0.527362630
0.345388720 0.557975060 0.637668520
0.689211450 0.365570730 0.562341850
0.671490570 0.267774840 0.497898910
0.712210910 0.365889320 0.445695360
0.578588950 0.353349340 0.339768040
0.470097550 0.349321720 0.388053020
0.543420420 0.257157750 0.399457260
0.349391120 0.437797650 0.387313560
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)
0.53083295 0.49007721 0.52483445
0.53564861 0.61673213 0.42509125
0.39440544 0.46489555 0.54117864
0.57363192 0.36625272 0.48230826
0.60817002 0.67842888 0.42686234
0.50781378 0.60023663 0.33437155
0.59650339 0.53478280 0.64860638
0.69512567 0.55691815 0.63716224
0.58058069 0.46834841 0.72412171
0.36970746 0.38536854 0.59169634
0.34080984 0.54189022 0.56585305
0.66567242 0.34126299 0.49742904
0.53994623 0.33079177 0.39851279
0.62634330 0.69342303 0.49542280
0.66681327 0.65637249 0.38958660
0.58775629 0.74056814 0.39492211
0.48581093 0.66200493 0.30225517
0.45164868 0.55511707 0.33396298
0.55927697 0.57249211 0.29026410
0.29561567 0.46785071 0.36994376
0.37788743 0.47643851 0.43246069
0.73494381 0.49747195 0.62135082
0.70728789 0.60619389 0.58450284
0.72180090 0.58461790 0.69992713
0.60932469 0.49399765 0.78685179
0.61230030 0.40362302 0.71070878
0.50945016 0.45596514 0.73611302
0.55990646 0.59673383 0.66335461
0.41411891 0.32961506 0.57520227
0.37237696 0.39619407 0.66485470
0.30080233 0.36516859 0.57541645
0.26961044 0.52967552 0.55131603
0.36163167 0.60070333 0.52736263
0.34538872 0.55797506 0.63766852
0.68921145 0.36557073 0.56234185
0.67149057 0.26777484 0.49789891
0.71221091 0.36588932 0.44569536
0.57858895 0.35334934 0.33976804
0.47009755 0.34932172 0.38805302
0.54342042 0.25715775 0.39945726
0.34939112 0.43779765 0.38731356
position of ions in cartesian coordinates (Angst):
7.96249425 7.35115815 7.87251675
8.03472915 9.25098195 6.37636875
5.91608160 6.97343325 8.11767960
8.60447880 5.49379080 7.23462390
9.12255030 10.17643320 6.40293510
7.61720670 9.00354945 5.01557325
8.94755085 8.02174200 9.72909570
10.42688505 8.35377225 9.55743360
8.70871035 7.02522615 10.86182565
5.54561190 5.78052810 8.87544510
5.11214760 8.12835330 8.48779575
9.98508630 5.11894485 7.46143560
8.09919345 4.96187655 5.97769185
9.39514950 10.40134545 7.43134200
10.00219905 9.84558735 5.84379900
8.81634435 11.10852210 5.92383165
7.28716395 9.93007395 4.53382755
6.77473020 8.32675605 5.00944470
8.38915455 8.58738165 4.35396150
4.43423505 7.01776065 5.54915640
5.66831145 7.14657765 6.48691035
11.02415715 7.46207925 9.32026230
10.60931835 9.09290835 8.76754260
10.82701350 8.76926850 10.49890695
9.13987035 7.40996475 11.80277685
9.18450450 6.05434530 10.66063170
7.64175240 6.83947710 11.04169530
8.39859690 8.95100745 9.95031915
6.21178365 4.94422590 8.62803405
5.58565440 5.94291105 9.97282050
4.51203495 5.47752885 8.63124675
4.04415660 7.94513280 8.26974045
5.42447505 9.01054995 7.91043945
5.18083080 8.36962590 9.56502780
10.33817175 5.48356095 8.43512775
10.07235855 4.01662260 7.46848365
10.68316365 5.48833980 6.68543040
8.67883425 5.30024010 5.09652060
7.05146325 5.23982580 5.82079530
8.15130630 3.85736625 5.99185890
5.24086680 6.56696475 5.80970340
--------------------------------------------------------------------------------------------------------
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 2763
Maximum index for augmentation-charges 2187 (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) : 0.5570143E+03 (-0.2860565E+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 = 7290.85715165
-Hartree energ DENC = -10921.23672459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.93909299
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = -0.03206390
eigenvalues EBANDS = -882.55606045
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 557.01434814 eV
energy without entropy = 557.04641203 energy(sigma->0) = 557.02503610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.5928616E+03 (-0.5685805E+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 = 7290.85715165
-Hartree energ DENC = -10921.23672459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.93909299
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1475.46135789
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.84728960 eV
energy without entropy = -35.85888541 energy(sigma->0) = -35.85115487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1878371E+03 (-0.1864585E+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 = 7290.85715165
-Hartree energ DENC = -10921.23672459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.93909299
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02272472
eigenvalues EBANDS = -1663.30957419
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.68437698 eV
energy without entropy = -223.70710171 energy(sigma->0) = -223.69195189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1510529E+02 (-0.1505507E+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 = 7290.85715165
-Hartree energ DENC = -10921.23672459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.93909299
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01164975
eigenvalues EBANDS = -1678.40378870
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.78966648 eV
energy without entropy = -238.80131622 energy(sigma->0) = -238.79354973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4012523E+00 (-0.4010075E+00)
number of electron 97.9999911 magnetization
augmentation part 10.9728423 magnetization
Broyden mixing:
rms(total) = 0.25971E+01 rms(broyden)= 0.25952E+01
rms(prec ) = 0.30753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -10921.23672459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.93909299
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01164139
eigenvalues EBANDS = -1678.80503267
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.19091880 eV
energy without entropy = -239.20256018 energy(sigma->0) = -239.19479926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2193197E+02 (-0.4869116E+01)
number of electron 97.9999921 magnetization
augmentation part 10.3896575 magnetization
Broyden mixing:
rms(total) = 0.12709E+01 rms(broyden)= 0.12704E+01
rms(prec ) = 0.14237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
1.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11105.55800227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.33823573
PAW double counting = 5064.64096955 -5111.55481895
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1484.00405076
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.25894892 eV
energy without entropy = -217.27054473 energy(sigma->0) = -217.26281419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2831530E+01 (-0.9970557E+00)
number of electron 97.9999923 magnetization
augmentation part 10.2388808 magnetization
Broyden mixing:
rms(total) = 0.68926E+00 rms(broyden)= 0.68910E+00
rms(prec ) = 0.75403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
1.2694 2.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11203.13852775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88136120
PAW double counting = 6628.87444823 -6678.23263973
entropy T*S EENTRO = 0.01162197
eigenvalues EBANDS = -1386.69080438
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.42741852 eV
energy without entropy = -214.43904048 energy(sigma->0) = -214.43129251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8603238E+00 (-0.1313567E+00)
number of electron 97.9999922 magnetization
augmentation part 10.2418005 magnetization
Broyden mixing:
rms(total) = 0.14103E+00 rms(broyden)= 0.14097E+00
rms(prec ) = 0.19747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.2892 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11258.40126216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99612896
PAW double counting = 7853.80176332 -7905.63332163
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -1331.20912123
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.56709469 eV
energy without entropy = -213.57869077 energy(sigma->0) = -213.57096005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1296858E+00 (-0.2386545E-01)
number of electron 97.9999923 magnetization
augmentation part 10.2197828 magnetization
Broyden mixing:
rms(total) = 0.64107E-01 rms(broyden)= 0.64065E-01
rms(prec ) = 0.11234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
1.0562 1.0562 2.1463 1.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11285.13119739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09370368
PAW double counting = 8098.44829144 -8150.32812249
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1305.39880240
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43740885 eV
energy without entropy = -213.44900520 energy(sigma->0) = -213.44127430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3934753E-01 (-0.5048602E-02)
number of electron 97.9999923 magnetization
augmentation part 10.2187163 magnetization
Broyden mixing:
rms(total) = 0.34787E-01 rms(broyden)= 0.34768E-01
rms(prec ) = 0.75524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
2.0459 2.0459 1.0389 1.1424 1.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11299.62759288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29415621
PAW double counting = 8079.30538464 -8131.07873306
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -1291.16999572
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.39806132 eV
energy without entropy = -213.40965884 energy(sigma->0) = -213.40192716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1862630E-01 (-0.1498680E-02)
number of electron 97.9999923 magnetization
augmentation part 10.2209541 magnetization
Broyden mixing:
rms(total) = 0.20408E-01 rms(broyden)= 0.20400E-01
rms(prec ) = 0.52455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
2.5433 2.5433 1.1918 1.1918 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11312.48722133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50116426
PAW double counting = 8057.59095354 -8109.26149972
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1278.60155007
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.37943502 eV
energy without entropy = -213.39103137 energy(sigma->0) = -213.38330047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1107285E-01 (-0.1463953E-02)
number of electron 97.9999923 magnetization
augmentation part 10.2218967 magnetization
Broyden mixing:
rms(total) = 0.15241E-01 rms(broyden)= 0.15234E-01
rms(prec ) = 0.31417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
3.2230 2.5008 1.3773 1.1875 1.1875 0.9636 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11328.18012505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.71549246
PAW double counting = 8027.75947291 -8079.28852143
entropy T*S EENTRO = 0.01159679
eigenvalues EBANDS = -1263.25339980
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.36836217 eV
energy without entropy = -213.37995896 energy(sigma->0) = -213.37222777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3657977E-02 (-0.1095279E-02)
number of electron 97.9999923 magnetization
augmentation part 10.2175140 magnetization
Broyden mixing:
rms(total) = 0.11762E-01 rms(broyden)= 0.11753E-01
rms(prec ) = 0.19812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7356
4.0279 2.4878 2.0587 1.3626 1.0383 1.0383 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11337.97607276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84102083
PAW double counting = 8016.40782064 -8067.84846530
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1253.67504194
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.37202015 eV
energy without entropy = -213.38361656 energy(sigma->0) = -213.37588562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1285050E-01 (-0.3274897E-03)
number of electron 97.9999923 magnetization
augmentation part 10.2194900 magnetization
Broyden mixing:
rms(total) = 0.56022E-02 rms(broyden)= 0.55972E-02
rms(prec ) = 0.10462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
5.0286 2.5597 2.3734 1.2339 1.2339 1.0385 1.0385 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11341.19735034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.81834716
PAW double counting = 8018.44026453 -8069.88989294
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1250.43495735
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.38487065 eV
energy without entropy = -213.39646698 energy(sigma->0) = -213.38873609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8399968E-02 (-0.1023394E-03)
number of electron 97.9999923 magnetization
augmentation part 10.2198850 magnetization
Broyden mixing:
rms(total) = 0.35211E-02 rms(broyden)= 0.35195E-02
rms(prec ) = 0.65240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
6.0273 2.8503 2.2610 1.5914 1.2017 1.2017 0.9920 0.9920 0.9525 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11342.99697324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.81645866
PAW double counting = 8020.38755023 -8071.83047611
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1248.64854856
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.39327062 eV
energy without entropy = -213.40486706 energy(sigma->0) = -213.39713610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6941887E-02 (-0.6321399E-04)
number of electron 97.9999923 magnetization
augmentation part 10.2197146 magnetization
Broyden mixing:
rms(total) = 0.21124E-02 rms(broyden)= 0.21120E-02
rms(prec ) = 0.39027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9653
6.5936 3.0348 2.2690 2.2690 1.2187 1.2187 1.0144 1.0144 1.0232 0.9814
0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.39923746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79556016
PAW double counting = 8020.69007357 -8072.13825404
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1248.22707312
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40021250 eV
energy without entropy = -213.41180891 energy(sigma->0) = -213.40407797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4233879E-02 (-0.4203224E-04)
number of electron 97.9999923 magnetization
augmentation part 10.2194546 magnetization
Broyden mixing:
rms(total) = 0.11713E-02 rms(broyden)= 0.11710E-02
rms(prec ) = 0.22062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0420
7.2972 3.7015 2.2698 2.2698 1.6122 1.0220 1.0220 1.1781 1.1781 1.0498
0.9519 0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.69018981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79230436
PAW double counting = 8023.26852945 -8074.72827846
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1247.92553031
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40444638 eV
energy without entropy = -213.41604280 energy(sigma->0) = -213.40831185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1843058E-02 (-0.1459449E-04)
number of electron 97.9999923 magnetization
augmentation part 10.2194104 magnetization
Broyden mixing:
rms(total) = 0.68038E-03 rms(broyden)= 0.68022E-03
rms(prec ) = 0.12662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1067
7.7742 4.2767 2.5028 2.5028 1.5481 1.5481 1.0252 1.0252 1.1410 1.1410
0.9499 0.9763 0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.69970010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78726093
PAW double counting = 8022.66080627 -8074.12129613
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1247.91207880
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40628944 eV
energy without entropy = -213.41788587 energy(sigma->0) = -213.41015492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8262350E-03 (-0.5514121E-05)
number of electron 97.9999923 magnetization
augmentation part 10.2194279 magnetization
Broyden mixing:
rms(total) = 0.35755E-03 rms(broyden)= 0.35729E-03
rms(prec ) = 0.70434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1513
7.9178 4.9695 2.8212 2.4746 1.7936 1.7936 1.0320 1.0320 1.2063 1.1128
1.1128 0.9648 0.9648 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.69898514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78633286
PAW double counting = 8022.17643637 -8073.63490470
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1247.91471344
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40711567 eV
energy without entropy = -213.41871208 energy(sigma->0) = -213.41098114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3629375E-03 (-0.1550683E-05)
number of electron 97.9999923 magnetization
augmentation part 10.2193782 magnetization
Broyden mixing:
rms(total) = 0.22256E-03 rms(broyden)= 0.22247E-03
rms(prec ) = 0.39623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1479
7.9863 5.4306 2.9046 2.4993 2.1696 1.4789 1.4789 1.0301 1.0301 1.0069
1.0069 1.1070 1.1070 0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.72350153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78694102
PAW double counting = 8021.93476301 -8073.39203919
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1247.89236029
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40747861 eV
energy without entropy = -213.41907502 energy(sigma->0) = -213.41134408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1080645E-03 (-0.4246899E-06)
number of electron 97.9999923 magnetization
augmentation part 10.2193700 magnetization
Broyden mixing:
rms(total) = 0.12914E-03 rms(broyden)= 0.12909E-03
rms(prec ) = 0.24801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1863
8.0187 5.9503 3.2520 2.5706 2.2152 1.7740 1.7740 1.0285 1.0285 1.0913
1.0913 1.1918 0.9825 0.9825 0.9415 1.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.73532264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78691478
PAW double counting = 8021.98911368 -8073.44668063
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1247.88033023
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40758668 eV
energy without entropy = -213.41918309 energy(sigma->0) = -213.41145215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.7047170E-04 (-0.3812116E-06)
number of electron 97.9999923 magnetization
augmentation part 10.2193787 magnetization
Broyden mixing:
rms(total) = 0.65044E-04 rms(broyden)= 0.65004E-04
rms(prec ) = 0.12909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2304
8.1807 6.4328 3.8546 2.6926 2.3744 2.0764 1.4502 1.4502 1.0278 1.0278
1.2160 1.1025 1.1025 0.9839 0.9839 0.9262 1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.75168815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78672476
PAW double counting = 8021.97079258 -8073.42860394
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1247.86360077
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40765715 eV
energy without entropy = -213.41925356 energy(sigma->0) = -213.41152262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1878529E-04 (-0.1657388E-06)
number of electron 97.9999923 magnetization
augmentation part 10.2193780 magnetization
Broyden mixing:
rms(total) = 0.43183E-04 rms(broyden)= 0.43158E-04
rms(prec ) = 0.83189E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2306
8.2642 6.6845 4.1700 2.7696 2.4195 1.8501 1.6424 1.6424 1.5161 1.0279
1.0279 1.1379 1.1379 0.9818 0.9818 1.0404 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.75954848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78664718
PAW double counting = 8022.02153991 -8073.47951583
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1247.85551708
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40767593 eV
energy without entropy = -213.41927234 energy(sigma->0) = -213.41154140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8536303E-05 (-0.6752295E-07)
number of electron 97.9999923 magnetization
augmentation part 10.2193780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7290.85715165
-Hartree energ DENC = -11343.76371369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78664914
PAW double counting = 8022.02410502 -8073.48210358
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1247.85133972
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40768447 eV
energy without entropy = -213.41928088 energy(sigma->0) = -213.41154994
--------------------------------------------------------------------------------------------------------
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)
1-110.6714 2 -71.8927 3 -72.5771 4 -72.4714 5 -58.0926
6 -57.8638 7 -58.5836 8 -58.1601 9 -58.2032 10 -58.4869
11 -58.5869 12 -58.5447 13 -58.1431 14 -41.2009 15 -40.8635
16 -41.0627 17 -40.8636 18 -40.8972 19 -40.6695 20 -43.5188
21 -42.7003 22 -41.4617 23 -41.4590 24 -41.3874 25 -41.4173
26 -41.4628 27 -41.5092 28 -41.5976 29 -41.2771 30 -41.1721
31 -41.1563 32 -41.3179 33 -41.4528 34 -41.2444 35 -41.5334
36 -41.2500 37 -41.1269 38 -40.8331 39 -40.8696 40 -40.9538
41 -79.0787
E-fermi : -3.4985 XC(G=0): -1.2953 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2512 2.00000
2 -25.1933 2.00000
3 -25.1024 2.00000
4 -25.0921 2.00000
5 -25.0261 2.00000
6 -23.9029 2.00000
7 -21.6353 2.00000
8 -21.3624 2.00000
9 -21.0433 2.00000
10 -19.1732 2.00000
11 -16.9207 2.00000
12 -16.7331 2.00000
13 -16.6766 2.00000
14 -16.4449 2.00000
15 -14.7243 2.00000
16 -14.2569 2.00000
17 -13.9370 2.00000
18 -13.7759 2.00000
19 -12.2236 2.00000
20 -11.8928 2.00000
21 -11.0179 2.00000
22 -10.6819 2.00000
23 -10.5748 2.00000
24 -10.4258 2.00000
25 -10.3173 2.00000
26 -10.2577 2.00000
27 -10.1501 2.00000
28 -10.1149 2.00000
29 -9.9715 2.00000
30 -9.8739 2.00000
31 -9.5905 2.00000
32 -9.0764 2.00000
33 -8.9326 2.00000
34 -8.8696 2.00000
35 -8.6671 2.00000
36 -8.3981 2.00000
37 -8.3642 2.00000
38 -8.3315 2.00000
39 -8.1432 2.00000
40 -8.0419 2.00000
41 -7.8231 2.00000
42 -7.6138 2.00000
43 -7.0539 2.00000
44 -6.7430 2.00000
45 -6.0958 2.00000
46 -5.8714 2.00000
47 -4.6275 2.00000
48 -4.2614 2.00000
49 -3.6669 2.00000
50 -1.5846 -0.00000
51 -0.4217 -0.00000
52 -0.0949 -0.00000
53 0.0361 -0.00000
54 0.2138 -0.00000
55 0.3579 -0.00000
56 0.4290 -0.00000
57 0.5005 -0.00000
58 0.5915 -0.00000
59 0.6832 -0.00000
60 0.7503 -0.00000
61 0.8520 -0.00000
62 0.8829 -0.00000
63 1.0661 -0.00000
64 1.0997 -0.00000
65 1.1477 -0.00000
66 1.2284 -0.00000
67 1.2871 -0.00000
68 1.3346 -0.00000
69 1.3780 -0.00000
70 1.3990 -0.00000
71 1.4879 -0.00000
72 1.5264 -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
-24.801 -0.008 -0.011 0.032 0.009 7.441 0.004 0.005
-0.008 -24.798 0.017 0.013 -0.024 0.004 7.440 -0.008
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0.032 0.013 0.002 -24.798 -0.005 -0.015 -0.006 -0.000
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0.004 7.440 -0.008 -0.006 0.011 -0.000 2.467 0.004
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0.000 0.001 0.006 -0.008 -0.011 -0.006 -0.002 -0.003
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 2884.25760 1960.03425 2446.55891 330.73909 -28.09859 620.72141
Hartree 4143.02082 3366.47296 3834.27413 293.42313 -66.91922 484.42316
E(xc) -384.08223 -384.40046 -384.26483 0.08639 0.18833 0.44258
Local -8077.37758 -6383.25240 -7351.09887 -630.27488 103.37352 -1084.51517
n-local -110.08772 -111.06357 -113.84754 1.09609 2.11107 1.97320
augment 190.56710 192.03842 191.84079 0.24912 -1.21840 -1.42935
Kinetic 1341.69912 1342.73202 1363.04569 4.14664 -4.95126 -18.53742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1463204 -5.2895838 -1.3425319 -0.5344168 4.4854478 3.0784156
in kB 0.0694611 -2.5110670 -0.6373257 -0.2536979 2.1293282 1.4613830
external PRESSURE = -1.0263105 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
-----------------------------------------------------------------------------------------------
-.145E+03 -.137E+03 -.464E+02 0.150E+03 0.139E+03 0.489E+02 -.399E+01 -.487E+00 -.347E+01 -.159E-03 -.300E-03 -.919E-04
0.243E+02 -.183E+03 0.536E+02 -.405E+02 0.183E+03 -.372E+02 0.152E+02 -.136E+01 -.155E+02 -.117E-03 -.451E-04 0.173E-03
0.212E+03 0.371E+02 -.435E+02 -.209E+03 -.402E+02 0.264E+02 -.254E+01 0.387E+01 0.182E+02 0.157E-03 -.404E-04 -.761E-04
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-.154E+03 -.220E+03 0.470E+02 0.157E+03 0.222E+03 -.469E+02 -.196E+01 -.158E+01 0.394E+00 -.413E-04 -.667E-04 0.101E-03
0.416E+02 -.766E+02 0.254E+03 -.424E+02 0.756E+02 -.256E+03 0.757E+00 0.659E+00 0.243E+01 -.740E-04 -.294E-04 0.134E-03
-.562E+02 -.106E+03 -.161E+03 0.562E+02 0.105E+03 0.160E+03 0.238E-01 0.481E+00 0.763E+00 0.427E-04 -.623E-04 0.296E-04
-.219E+03 -.917E+02 -.853E+02 0.219E+03 0.918E+02 0.853E+02 -.845E-01 -.154E+00 0.195E-01 -.191E-03 -.293E-04 0.614E-04
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0.168E+03 0.206E+03 -.151E+03 -.169E+03 -.209E+03 0.152E+03 0.110E+01 0.312E+01 -.162E+01 0.876E-04 -.919E-04 0.328E-04
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-.242E+03 0.163E+03 -.387E+01 0.245E+03 -.164E+03 0.382E+01 -.276E+01 0.991E+00 0.975E-01 -.119E-03 0.152E-04 0.487E-04
0.937E+01 0.198E+03 0.211E+03 -.113E+02 -.199E+03 -.215E+03 0.188E+01 0.980E+00 0.319E+01 0.235E-04 0.920E-04 0.156E-03
-.385E+02 -.614E+02 -.464E+02 0.401E+02 0.629E+02 0.521E+02 -.137E+01 -.122E+01 -.538E+01 -.933E-05 -.616E-05 0.406E-04
-.795E+02 -.161E+02 0.466E+02 0.846E+02 0.143E+02 -.496E+02 -.442E+01 0.166E+01 0.286E+01 0.131E-04 -.187E-04 0.106E-04
-.230E+01 -.897E+02 0.349E+02 0.509E+00 0.950E+02 -.375E+02 0.153E+01 -.477E+01 0.244E+01 -.136E-04 -.117E-04 0.255E-04
0.285E+02 -.692E+02 0.647E+02 -.303E+02 0.743E+02 -.672E+02 0.171E+01 -.461E+01 0.248E+01 -.370E-04 0.666E-06 0.253E-04
0.535E+02 0.101E+02 0.570E+02 -.586E+02 -.143E+02 -.572E+02 0.461E+01 0.369E+01 0.909E-01 -.400E-04 -.128E-04 0.313E-04
-.436E+02 0.988E+01 0.826E+02 0.478E+02 -.122E+02 -.861E+02 -.377E+01 0.207E+01 0.331E+01 0.693E-05 -.150E-04 0.248E-04
0.112E+03 -.346E+02 0.569E+02 -.120E+03 0.387E+02 -.597E+02 0.724E+01 -.383E+01 0.242E+01 0.385E-05 0.107E-04 -.732E-05
0.155E+02 -.435E+02 0.356E+01 -.126E+02 0.471E+02 0.202E+01 -.338E+01 -.424E+01 -.513E+01 0.534E-05 -.549E-06 -.212E-04
-.803E+02 0.345E+02 -.676E+01 0.834E+02 -.390E+02 0.558E+01 -.304E+01 0.440E+01 0.118E+01 -.425E-04 0.542E-05 0.126E-04
-.557E+02 -.606E+02 0.213E+02 0.567E+02 0.644E+02 -.254E+02 -.986E+00 -.374E+01 0.398E+01 -.251E-04 -.222E-05 0.242E-04
-.552E+02 -.395E+02 -.672E+02 0.573E+02 0.415E+02 0.717E+02 -.199E+01 -.204E+01 -.457E+01 -.327E-04 0.626E-05 -.159E-04
-.270E+02 -.134E+02 -.893E+02 0.291E+02 0.152E+02 0.939E+02 -.209E+01 -.184E+01 -.462E+01 -.351E-05 -.557E-05 -.586E-04
-.368E+02 0.715E+02 -.400E+02 0.392E+02 -.764E+02 0.391E+02 -.235E+01 0.487E+01 0.938E+00 -.647E-05 0.138E-05 -.143E-04
0.530E+02 0.189E+02 -.652E+02 -.584E+02 -.199E+02 0.662E+02 0.535E+01 0.968E+00 -.969E+00 0.255E-04 -.249E-05 -.317E-04
0.231E+02 -.846E+02 -.524E+02 -.258E+02 0.893E+02 0.535E+02 0.271E+01 -.463E+01 -.112E+01 0.195E-04 -.244E-04 -.566E-05
0.130E+00 0.927E+02 -.152E+02 0.330E+01 -.971E+02 0.139E+02 -.341E+01 0.435E+01 0.128E+01 0.200E-04 -.205E-04 0.133E-04
0.305E+02 0.233E+02 -.908E+02 -.303E+02 -.226E+02 0.960E+02 -.163E+00 -.713E+00 -.526E+01 0.218E-04 -.242E-04 0.986E-05
0.882E+02 0.499E+02 -.879E+01 -.934E+02 -.515E+02 0.745E+01 0.509E+01 0.156E+01 0.123E+01 0.129E-04 -.238E-04 0.123E-05
0.996E+02 -.148E+02 -.268E+01 -.105E+03 0.139E+02 0.159E+01 0.526E+01 0.846E+00 0.105E+01 -.127E-04 0.314E-04 -.156E-04
0.325E+02 -.871E+02 0.152E+02 -.309E+02 0.918E+02 -.181E+02 -.154E+01 -.456E+01 0.293E+01 0.279E-05 0.473E-04 -.976E-05
0.373E+02 -.421E+02 -.822E+02 -.370E+02 0.434E+02 0.875E+02 -.311E+00 -.119E+01 -.524E+01 0.973E-05 0.456E-04 0.217E-04
-.660E+02 0.204E+02 -.545E+02 0.679E+02 -.186E+02 0.595E+02 -.185E+01 -.176E+01 -.492E+01 -.210E-04 -.243E-05 0.294E-04
-.394E+02 0.908E+02 -.301E+01 0.399E+02 -.962E+02 0.308E+01 -.451E+00 0.541E+01 -.490E-01 -.124E-04 -.876E-05 0.238E-04
-.817E+02 0.540E+01 0.502E+02 0.852E+02 -.359E+01 -.541E+02 -.340E+01 -.177E+01 0.376E+01 -.249E-05 0.506E-05 -.985E-05
-.377E+02 0.136E+02 0.888E+02 0.406E+02 -.120E+02 -.932E+02 -.274E+01 -.163E+01 0.430E+01 0.152E-04 0.134E-04 0.190E-04
0.531E+02 0.366E+02 0.518E+02 -.588E+02 -.352E+02 -.528E+02 0.557E+01 -.141E+01 0.925E+00 -.169E-04 0.255E-04 0.293E-04
-.604E+00 0.963E+02 0.283E+02 0.829E+00 -.102E+03 -.282E+02 -.183E+00 0.539E+01 -.208E-01 0.603E-05 0.103E-04 0.307E-04
0.240E+03 0.131E+03 0.273E+03 -.222E+03 -.171E+03 -.284E+03 -.178E+02 0.391E+02 0.914E+01 0.275E-04 0.625E-04 -.126E-04
-----------------------------------------------------------------------------------------------
-.479E+01 -.360E+02 0.336E+01 -.341E-12 0.284E-13 0.284E-12 0.480E+01 0.360E+02 -.335E+01 -.456E-03 -.153E-03 0.656E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.96249 7.35116 7.87252 0.587941 1.359448 -0.937333
8.03473 9.25098 6.37637 -1.016617 -1.391806 1.011366
5.91608 6.97343 8.11768 0.791010 0.706850 1.106451
8.60448 5.49379 7.23462 -0.142504 0.011024 0.039292
9.12255 10.17643 6.40294 0.104601 -0.317467 0.404918
7.61721 9.00355 5.01557 0.009558 -0.255656 0.256302
8.94755 8.02174 9.72910 0.026756 0.060184 0.077175
10.42689 8.35377 9.55743 0.035171 0.004995 0.008901
8.70871 7.02523 10.86183 -0.014217 -0.032379 0.001141
5.54561 5.78053 8.87545 0.102810 0.054729 -0.125180
5.11215 8.12835 8.48780 0.020131 0.120709 0.202470
9.98509 5.11894 7.46144 0.089691 0.016984 0.042932
8.09919 4.96188 5.97769 -0.046366 -0.053867 -0.060505
9.39515 10.40135 7.43134 0.281058 0.194388 0.335402
10.00220 9.84559 5.84380 0.651232 -0.198158 -0.183245
8.81634 11.10852 5.92383 -0.257131 0.532048 -0.159788
7.28716 9.93007 4.53383 -0.114242 0.505177 -0.057012
6.77473 8.32676 5.00944 -0.467606 -0.440440 -0.182757
8.38915 8.58738 4.35396 0.410537 -0.213583 -0.207456
4.43424 7.01776 5.54916 -0.522914 0.250038 -0.370899
5.66831 7.14658 6.48691 -0.439264 -0.706983 0.444596
11.02416 7.46208 9.32026 0.034775 -0.036777 0.000979
10.60932 9.09291 8.76754 0.007175 0.035189 -0.041185
10.82701 8.76927 10.49891 0.021994 0.003135 0.017388
9.13987 7.40996 11.80278 0.011844 0.006481 0.015050
9.18450 6.05435 10.66063 0.025495 -0.046085 0.007445
7.64175 6.83948 11.04170 -0.067068 -0.012325 0.017014
8.39860 8.95101 9.95032 -0.033880 0.042750 -0.016734
6.21178 4.94423 8.62803 0.025445 -0.031173 -0.039940
5.58565 5.94291 9.97282 0.002657 0.015870 0.003372
4.51203 5.47753 8.63125 -0.039155 0.033693 -0.111987
4.04416 7.94513 8.26974 -0.059866 -0.084915 -0.045283
5.42448 9.01055 7.91044 0.024140 0.082671 0.018899
5.18083 8.36963 9.56503 -0.055773 0.117183 0.127414
10.33817 5.48356 8.43513 0.041191 0.002105 0.071055
10.07236 4.01662 7.46848 -0.006532 -0.049018 0.022190
10.68316 5.48834 6.68543 0.084111 0.032960 -0.090877
8.67883 5.30024 5.09652 0.057992 0.023028 -0.052116
7.05146 5.23983 5.82080 -0.091270 0.039690 -0.027313
8.15131 3.85737 5.99186 0.041271 -0.053898 0.046491
5.24087 6.56696 5.80970 -0.114179 -0.326799 -1.568635
-----------------------------------------------------------------------------------
total drift: 0.010926 -0.002088 0.011090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.4076844704 eV
energy without entropy= -213.4192808791 energy(sigma->0) = -213.41154994
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.950 0.965 10.014 11.930
2 0.972 2.095 0.022 3.090
3 0.966 2.146 0.022 3.134
4 0.964 2.137 0.021 3.123
5 0.676 1.502 0.039 2.217
6 0.674 1.499 0.037 2.211
7 0.664 1.424 0.026 2.114
8 0.672 1.499 0.027 2.198
9 0.672 1.498 0.027 2.196
10 0.670 1.476 0.034 2.180
11 0.671 1.482 0.036 2.188
12 0.671 1.480 0.036 2.187
13 0.670 1.484 0.035 2.189
14 0.170 0.002 0.000 0.172
15 0.169 0.002 0.000 0.172
16 0.168 0.002 0.000 0.170
17 0.168 0.002 0.000 0.170
18 0.170 0.002 0.000 0.172
19 0.168 0.002 0.000 0.170
20 0.162 0.006 0.000 0.169
21 0.149 0.006 0.000 0.156
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 0.166
25 0.164 0.002 0.000 0.166
26 0.165 0.002 0.000 0.168
27 0.166 0.002 0.000 0.168
28 0.166 0.002 0.000 0.168
29 0.165 0.002 0.000 0.168
30 0.165 0.002 0.000 0.168
31 0.165 0.002 0.000 0.167
32 0.165 0.002 0.000 0.168
33 0.165 0.002 0.000 0.168
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 0.166 0.002 0.000 0.168
39 0.165 0.002 0.000 0.167
40 0.165 0.002 0.000 0.168
41 1.255 2.946 0.015 4.216
--------------------------------------------------
tot 15.61 23.70 10.39 49.71
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): 53.698
User time (sec): 46.194
System time (sec): 7.504
Elapsed time (sec): 54.215
Maximum memory used (kb): 803588.
Average memory used (kb): N/A
Minor page faults: 238258
Major page faults: 0
Voluntary context switches: 5337