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 22:59:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.77 0.32 0.73 0.75
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.524 0.511 0.537- 38 2.00 40 2.07 2 2.21 41 2.38
2 0.584 0.609 0.444- 7 1.52 6 1.53 3 1.53 1 2.21
3 0.582 0.701 0.489- 13 1.10 12 1.10 2 1.53 4 1.54
4 0.663 0.704 0.553- 14 1.10 15 1.10 3 1.54 5 1.55
5 0.728 0.631 0.519- 16 1.10 17 1.10 6 1.53 4 1.55
6 0.685 0.594 0.434- 18 1.09 19 1.10 2 1.53 5 1.53
7 0.531 0.603 0.358- 22 1.10 21 1.10 20 1.10 2 1.52
8 0.498 0.531 0.737- 26 1.10 28 1.10 27 1.11 40 1.45
9 0.621 0.438 0.695- 30 1.10 29 1.10 31 1.11 40 1.45
10 0.609 0.332 0.442- 32 1.09 34 1.10 33 1.10 41 1.45
11 0.474 0.296 0.518- 36 1.09 35 1.10 37 1.11 41 1.45
12 0.591 0.750 0.434- 3 1.10
13 0.519 0.717 0.520- 3 1.10
14 0.694 0.770 0.553- 4 1.10
15 0.642 0.690 0.621- 4 1.10
16 0.795 0.657 0.507- 5 1.10
17 0.735 0.578 0.570- 5 1.10
18 0.704 0.525 0.420- 6 1.09
19 0.706 0.634 0.376- 6 1.10
20 0.557 0.652 0.311- 7 1.10
21 0.460 0.617 0.368- 7 1.10
22 0.536 0.537 0.327- 7 1.10
23 0.369 0.551 0.600- 38 0.98
24 0.304 0.416 0.403- 39 0.98
25 0.343 0.459 0.475- 39 1.01
26 0.457 0.589 0.717- 8 1.10
27 0.453 0.475 0.755- 8 1.11
28 0.533 0.551 0.799- 8 1.10
29 0.659 0.457 0.755- 9 1.10
30 0.670 0.424 0.642- 9 1.10
31 0.585 0.375 0.710- 9 1.11
32 0.645 0.384 0.406- 10 1.09
33 0.651 0.304 0.494- 10 1.10
34 0.597 0.278 0.393- 10 1.10
35 0.461 0.241 0.472- 11 1.10
36 0.409 0.322 0.539- 11 1.09
37 0.506 0.267 0.578- 11 1.11
38 0.398 0.555 0.542- 23 0.98 1 2.00
39 0.280 0.443 0.457- 24 0.98 25 1.01
40 0.563 0.511 0.669- 8 1.45 9 1.45 1 2.07
41 0.524 0.366 0.474- 10 1.45 11 1.45 1 2.38
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)
0.523765820 0.511380030 0.536713450
0.584411580 0.608877620 0.444424520
0.582309470 0.701103330 0.488512390
0.662568420 0.704185780 0.552577580
0.727666630 0.631149910 0.519212370
0.684773570 0.593873480 0.434188240
0.531189330 0.602857400 0.358199510
0.498106710 0.531430830 0.737238780
0.620858970 0.437861030 0.694647130
0.608561660 0.332355960 0.441652640
0.473747640 0.296273430 0.518407000
0.590994040 0.750241520 0.434396620
0.518601380 0.717073370 0.520428050
0.693543040 0.770467720 0.553326840
0.641595610 0.689664700 0.621198080
0.795100720 0.656690310 0.506821410
0.734581880 0.578464150 0.569714210
0.703886380 0.524959910 0.420022650
0.705908500 0.633509980 0.375982430
0.557128530 0.652295160 0.310546620
0.460145490 0.617207570 0.367944660
0.536338250 0.537170450 0.326588900
0.368816130 0.551284670 0.599826580
0.303723690 0.415956320 0.402549460
0.343069340 0.458604610 0.474962720
0.457003990 0.588577980 0.717407990
0.452925160 0.475492210 0.754761490
0.533246420 0.550908790 0.798876270
0.658940020 0.456651610 0.754622280
0.669692600 0.423544360 0.642074830
0.584810070 0.375261180 0.710152350
0.645042530 0.384465450 0.406091100
0.651163820 0.304262930 0.494487610
0.597335400 0.278295660 0.393375970
0.460915230 0.240846330 0.471813830
0.408639720 0.321570960 0.538694010
0.505874190 0.266602150 0.577732860
0.398094070 0.555292500 0.541912890
0.279832640 0.442801770 0.457255000
0.562796580 0.510539030 0.668756110
0.524051140 0.365861050 0.473706980
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 10 26 2 2
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 102.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.509938 0.963642 3.538008 0.260036
Thomas-Fermi vector in A = 1.522693
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 21
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.52376582 0.51138003 0.53671345
0.58441158 0.60887762 0.44442452
0.58230947 0.70110333 0.48851239
0.66256842 0.70418578 0.55257758
0.72766663 0.63114991 0.51921237
0.68477357 0.59387348 0.43418824
0.53118933 0.60285740 0.35819951
0.49810671 0.53143083 0.73723878
0.62085897 0.43786103 0.69464713
0.60856166 0.33235596 0.44165264
0.47374764 0.29627343 0.51840700
0.59099404 0.75024152 0.43439662
0.51860138 0.71707337 0.52042805
0.69354304 0.77046772 0.55332684
0.64159561 0.68966470 0.62119808
0.79510072 0.65669031 0.50682141
0.73458188 0.57846415 0.56971421
0.70388638 0.52495991 0.42002265
0.70590850 0.63350998 0.37598243
0.55712853 0.65229516 0.31054662
0.46014549 0.61720757 0.36794466
0.53633825 0.53717045 0.32658890
0.36881613 0.55128467 0.59982658
0.30372369 0.41595632 0.40254946
0.34306934 0.45860461 0.47496272
0.45700399 0.58857798 0.71740799
0.45292516 0.47549221 0.75476149
0.53324642 0.55090879 0.79887627
0.65894002 0.45665161 0.75462228
0.66969260 0.42354436 0.64207483
0.58481007 0.37526118 0.71015235
0.64504253 0.38446545 0.40609110
0.65116382 0.30426293 0.49448761
0.59733540 0.27829566 0.39337597
0.46091523 0.24084633 0.47181383
0.40863972 0.32157096 0.53869401
0.50587419 0.26660215 0.57773286
0.39809407 0.55529250 0.54191289
0.27983264 0.44280177 0.45725500
0.56279658 0.51053903 0.66875611
0.52405114 0.36586105 0.47370698
position of ions in cartesian coordinates (Angst):
7.85648730 7.67070045 8.05070175
8.76617370 9.13316430 6.66636780
8.73464205 10.51654995 7.32768585
9.93852630 10.56278670 8.28866370
10.91499945 9.46724865 7.78818555
10.27160355 8.90810220 6.51282360
7.96783995 9.04286100 5.37299265
7.47160065 7.97146245 11.05858170
9.31288455 6.56791545 10.41970695
9.12842490 4.98533940 6.62478960
7.10621460 4.44410145 7.77610500
8.86491060 11.25362280 6.51594930
7.77902070 10.75610055 7.80642075
10.40314560 11.55701580 8.29990260
9.62393415 10.34497050 9.31797120
11.92651080 9.85035465 7.60232115
11.01872820 8.67696225 8.54571315
10.55829570 7.87439865 6.30033975
10.58862750 9.50264970 5.63973645
8.35692795 9.78442740 4.65819930
6.90218235 9.25811355 5.51916990
8.04507375 8.05755675 4.89883350
5.53224195 8.26927005 8.99739870
4.55585535 6.23934480 6.03824190
5.14604010 6.87906915 7.12444080
6.85505985 8.82866970 10.76111985
6.79387740 7.13238315 11.32142235
7.99869630 8.26363185 11.98314405
9.88410030 6.84977415 11.31933420
10.04538900 6.35316540 9.63112245
8.77215105 5.62891770 10.65228525
9.67563795 5.76698175 6.09136650
9.76745730 4.56394395 7.41731415
8.96003100 4.17443490 5.90063955
6.91372845 3.61269495 7.07720745
6.12959580 4.82356440 8.08041015
7.58811285 3.99903225 8.66599290
5.97141105 8.32938750 8.12869335
4.19748960 6.64202655 6.85882500
8.44194870 7.65808545 10.03134165
7.86076710 5.48791575 7.10560470
--------------------------------------------------------------------------------------------------------
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 240724. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5252. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 102.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2766
Maximum index for augmentation-charges 2173 (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) : 0.6169795E+03 (-0.2981840E+04)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11545.92996726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51001316
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01869299
eigenvalues EBANDS = -888.50911802
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 616.97953841 eV
energy without entropy = 616.96084542 energy(sigma->0) = 616.97330741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.6310715E+03 (-0.6033103E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11545.92996726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51001316
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1519.57349725
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.09193800 eV
energy without entropy = -14.10353381 energy(sigma->0) = -14.09580327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2101568E+03 (-0.2083328E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11545.92996726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51001316
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1729.73025311
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.24869387 eV
energy without entropy = -224.26028968 energy(sigma->0) = -224.25255914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1933030E+02 (-0.1925452E+02)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11545.92996726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51001316
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1749.06055692
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.57899713 eV
energy without entropy = -243.59059349 energy(sigma->0) = -243.58286258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4574421E+00 (-0.4571722E+00)
number of electron 101.9999945 magnetization
augmentation part 11.4997135 magnetization
Broyden mixing:
rms(total) = 0.25984E+01 rms(broyden)= 0.25966E+01
rms(prec ) = 0.30765E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11545.92996726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51001316
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1749.51799908
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244.03643921 eV
energy without entropy = -244.04803565 energy(sigma->0) = -244.04030469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2183267E+02 (-0.5218262E+01)
number of electron 101.9999950 magnetization
augmentation part 10.8169019 magnetization
Broyden mixing:
rms(total) = 0.12714E+01 rms(broyden)= 0.12708E+01
rms(prec ) = 0.14262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
1.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11739.92683400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26526063
PAW double counting = 5368.59780897 -5416.86806161
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1545.30868991
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.20377011 eV
energy without entropy = -222.21536592 energy(sigma->0) = -222.20763538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2881116E+01 (-0.9195010E+00)
number of electron 101.9999950 magnetization
augmentation part 10.6969743 magnetization
Broyden mixing:
rms(total) = 0.69719E+00 rms(broyden)= 0.69706E+00
rms(prec ) = 0.76257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
1.1881 1.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11832.62550454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.39456284
PAW double counting = 6883.41561192 -6933.73561270
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -1452.80845718
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.32265380 eV
energy without entropy = -219.33424965 energy(sigma->0) = -219.32651908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8429752E+00 (-0.1432817E+00)
number of electron 101.9999950 magnetization
augmentation part 10.6920216 magnetization
Broyden mixing:
rms(total) = 0.17449E+00 rms(broyden)= 0.17441E+00
rms(prec ) = 0.22300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
2.2754 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11890.67831665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68146714
PAW double counting = 8142.09583423 -8194.64852422
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1394.96688491
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.47967859 eV
energy without entropy = -218.49127440 energy(sigma->0) = -218.48354386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1323568E+00 (-0.2477870E-01)
number of electron 101.9999950 magnetization
augmentation part 10.6637797 magnetization
Broyden mixing:
rms(total) = 0.67868E-01 rms(broyden)= 0.67820E-01
rms(prec ) = 0.11171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.2152 1.7173 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11918.84226673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86007348
PAW double counting = 8447.98428649 -8500.74921117
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1367.63694965
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.34732176 eV
energy without entropy = -218.35891758 energy(sigma->0) = -218.35118704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2927724E-01 (-0.5425429E-02)
number of electron 101.9999950 magnetization
augmentation part 10.6626296 magnetization
Broyden mixing:
rms(total) = 0.37494E-01 rms(broyden)= 0.37479E-01
rms(prec ) = 0.75814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1269 1.8425 1.0297 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11931.47074672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.05085354
PAW double counting = 8460.87005247 -8513.60832352
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1355.19662613
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.31804453 eV
energy without entropy = -218.32964034 energy(sigma->0) = -218.32190980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1250228E-01 (-0.2223272E-02)
number of electron 101.9999950 magnetization
augmentation part 10.6697622 magnetization
Broyden mixing:
rms(total) = 0.23830E-01 rms(broyden)= 0.23819E-01
rms(prec ) = 0.53011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
2.5157 2.5157 1.1434 1.1434 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11944.01208122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.22231020
PAW double counting = 8438.68875753 -8491.34572107
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1342.89555350
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.30554225 eV
energy without entropy = -218.31713806 energy(sigma->0) = -218.30940752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5979965E-02 (-0.1474495E-02)
number of electron 101.9999950 magnetization
augmentation part 10.6680300 magnetization
Broyden mixing:
rms(total) = 0.14937E-01 rms(broyden)= 0.14931E-01
rms(prec ) = 0.31072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6088
3.0211 2.5580 1.3265 1.0977 1.0977 1.0804 1.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11959.00896000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.43558195
PAW double counting = 8411.43322692 -8463.93777234
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1328.25838463
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.29956228 eV
energy without entropy = -218.31115809 energy(sigma->0) = -218.30342755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5914374E-02 (-0.1344289E-02)
number of electron 101.9999950 magnetization
augmentation part 10.6624281 magnetization
Broyden mixing:
rms(total) = 0.13940E-01 rms(broyden)= 0.13929E-01
rms(prec ) = 0.21294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
3.5698 2.5229 1.8315 1.3442 1.0010 1.0010 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11968.96612221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.56296959
PAW double counting = 8400.71933706 -8453.15100346
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1318.50740344
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.30547666 eV
energy without entropy = -218.31707247 energy(sigma->0) = -218.30934193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8071501E-02 (-0.2984835E-03)
number of electron 101.9999950 magnetization
augmentation part 10.6654855 magnetization
Broyden mixing:
rms(total) = 0.54695E-02 rms(broyden)= 0.54621E-02
rms(prec ) = 0.11176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
4.8310 2.4399 2.3692 1.3550 1.0818 0.9734 0.9734 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11971.70577690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.54715556
PAW double counting = 8398.86487385 -8451.29344996
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1315.76309653
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.31354816 eV
energy without entropy = -218.32514397 energy(sigma->0) = -218.31741343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7978251E-02 (-0.1053526E-03)
number of electron 101.9999950 magnetization
augmentation part 10.6658590 magnetization
Broyden mixing:
rms(total) = 0.36353E-02 rms(broyden)= 0.36340E-02
rms(prec ) = 0.69343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8926
5.9256 2.7694 2.2424 1.7632 0.9968 0.9968 1.1470 1.1470 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11974.18805451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.55070519
PAW double counting = 8400.71950983 -8453.13725304
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1313.30317969
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.32152641 eV
energy without entropy = -218.33312222 energy(sigma->0) = -218.32539168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7719810E-02 (-0.7588400E-04)
number of electron 101.9999950 magnetization
augmentation part 10.6658039 magnetization
Broyden mixing:
rms(total) = 0.19130E-02 rms(broyden)= 0.19121E-02
rms(prec ) = 0.37677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9469
6.5024 3.1412 2.3520 2.0584 0.9993 0.9993 1.2862 1.0636 1.0636 0.9747
0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11974.83884121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52838351
PAW double counting = 8402.09285935 -8454.51849525
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.62989843
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.32924622 eV
energy without entropy = -218.34084203 energy(sigma->0) = -218.33311149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3682332E-02 (-0.3179961E-04)
number of electron 101.9999950 magnetization
augmentation part 10.6656108 magnetization
Broyden mixing:
rms(total) = 0.12161E-02 rms(broyden)= 0.12158E-02
rms(prec ) = 0.22438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
7.2020 3.5743 2.2180 2.2180 1.7581 1.0032 1.0032 1.2699 1.0347 1.0347
0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.19104619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52548161
PAW double counting = 8405.04826720 -8457.48402615
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.26835084
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33292855 eV
energy without entropy = -218.34452436 energy(sigma->0) = -218.33679382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1918781E-02 (-0.1617849E-04)
number of electron 101.9999950 magnetization
augmentation part 10.6656476 magnetization
Broyden mixing:
rms(total) = 0.68121E-03 rms(broyden)= 0.68091E-03
rms(prec ) = 0.12433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0693
7.6263 4.1663 2.4724 2.4724 1.4897 1.4897 1.0019 1.0019 1.0979 1.0979
0.9620 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.24024462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52027975
PAW double counting = 8403.93006180 -8456.36512417
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.21656591
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33484733 eV
energy without entropy = -218.34644314 energy(sigma->0) = -218.33871260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6801043E-03 (-0.4120321E-05)
number of electron 101.9999950 magnetization
augmentation part 10.6655459 magnetization
Broyden mixing:
rms(total) = 0.39252E-03 rms(broyden)= 0.39223E-03
rms(prec ) = 0.74883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1057
7.8639 4.7070 2.5646 2.5646 1.7141 1.7141 1.0010 1.0010 1.2699 1.0084
1.0084 1.0503 1.0503 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.27588011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52060973
PAW double counting = 8404.03944190 -8456.47394949
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.18249528
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33552743 eV
energy without entropy = -218.34712325 energy(sigma->0) = -218.33939270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3601349E-03 (-0.1792782E-05)
number of electron 101.9999950 magnetization
augmentation part 10.6655061 magnetization
Broyden mixing:
rms(total) = 0.32607E-03 rms(broyden)= 0.32595E-03
rms(prec ) = 0.50936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1143
7.9908 5.1976 2.8140 2.5179 2.0540 1.4362 1.4362 1.0050 1.0050 1.1650
1.1650 1.0013 1.0013 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.29115855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52040023
PAW double counting = 8403.67225271 -8456.10527401
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.16885377
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33588757 eV
energy without entropy = -218.34748338 energy(sigma->0) = -218.33975284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1251893E-03 (-0.5691626E-06)
number of electron 101.9999950 magnetization
augmentation part 10.6655244 magnetization
Broyden mixing:
rms(total) = 0.13909E-03 rms(broyden)= 0.13879E-03
rms(prec ) = 0.28198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1181
8.0791 5.5638 3.0655 2.5350 2.1469 1.5723 1.3999 1.3999 1.0043 1.0043
1.0993 1.0993 1.0205 1.0205 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.30783031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52052776
PAW double counting = 8403.53363433 -8455.96626356
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.15282680
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33601276 eV
energy without entropy = -218.34760857 energy(sigma->0) = -218.33987803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.7639586E-04 (-0.3502638E-06)
number of electron 101.9999950 magnetization
augmentation part 10.6655373 magnetization
Broyden mixing:
rms(total) = 0.14213E-03 rms(broyden)= 0.14207E-03
rms(prec ) = 0.21458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1570
8.2098 5.9539 3.4813 2.6245 2.3596 1.8358 1.4459 1.4459 1.1768 1.1768
1.0076 1.0076 0.9987 0.9987 0.9967 0.9967 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.31249752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52019857
PAW double counting = 8403.51751538 -8455.95052308
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.14752832
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33608915 eV
energy without entropy = -218.34768497 energy(sigma->0) = -218.33995442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3558902E-04 (-0.2206380E-06)
number of electron 101.9999950 magnetization
augmentation part 10.6655330 magnetization
Broyden mixing:
rms(total) = 0.61330E-04 rms(broyden)= 0.61258E-04
rms(prec ) = 0.10889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1699
8.2935 6.2967 3.9551 2.7316 2.4123 1.9847 1.6087 1.2658 1.2658 1.0063
1.0063 1.1483 1.1483 1.0148 1.0148 0.9620 0.9620 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.32608984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52016725
PAW double counting = 8403.60459950 -8456.03806934
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.13347812
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33612474 eV
energy without entropy = -218.34772055 energy(sigma->0) = -218.33999001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1108762E-04 (-0.8364009E-07)
number of electron 101.9999950 magnetization
augmentation part 10.6655255 magnetization
Broyden mixing:
rms(total) = 0.36704E-04 rms(broyden)= 0.36657E-04
rms(prec ) = 0.70995E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1865
8.3206 6.6015 4.2635 2.8336 2.3082 2.3082 1.6986 1.3050 1.3050 1.0062
1.0062 1.3138 1.3138 0.9980 0.9980 1.0246 1.0246 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.33333527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52020996
PAW double counting = 8403.61137958 -8456.04477177
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.12636417
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33613583 eV
energy without entropy = -218.34773164 energy(sigma->0) = -218.34000110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8057516E-05 (-0.4365073E-07)
number of electron 101.9999950 magnetization
augmentation part 10.6655255 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7660.48681719
-Hartree energ DENC = -11975.33831586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52019240
PAW double counting = 8403.60575190 -8456.03912372
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1312.12139442
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.33614389 eV
energy without entropy = -218.34773970 energy(sigma->0) = -218.34000916
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-110.8573 2 -58.8443 3 -58.2252 4 -58.0174 5 -58.0799
6 -58.2671 7 -58.1371 8 -58.7162 9 -58.6508 10 -58.3176
11 -58.1905 12 -41.3825 13 -41.4008 14 -41.2116 15 -41.1042
16 -41.2560 17 -41.2289 18 -41.5391 19 -41.4145 20 -41.4491
21 -41.3895 22 -41.4485 23 -43.9605 24 -43.2685 25 -42.6307
26 -41.6781 27 -41.3000 28 -41.4394 29 -41.3619 30 -41.6190
31 -41.2272 32 -41.3643 33 -41.0042 34 -41.1378 35 -41.0495
36 -41.1087 37 -40.8827 38 -79.6599 39 -79.1977 40 -72.5993
41 -72.1196
E-fermi : -3.7600 XC(G=0): -1.3124 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.3888 2.00000
3 -25.2903 2.00000
4 -25.2578 2.00000
5 -25.2244 2.00000
6 -23.8727 2.00000
7 -23.1952 2.00000
8 -21.6770 2.00000
9 -21.1210 2.00000
10 -20.7131 2.00000
11 -18.2106 2.00000
12 -17.2962 2.00000
13 -17.0684 2.00000
14 -16.6195 2.00000
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16 -14.6475 2.00000
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20 -12.2544 2.00000
21 -11.4070 2.00000
22 -11.3175 2.00000
23 -11.1010 2.00000
24 -10.7093 2.00000
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27 -10.4437 2.00000
28 -10.1288 2.00000
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32 -9.5326 2.00000
33 -9.0233 2.00000
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37 -8.5677 2.00000
38 -8.5055 2.00000
39 -8.1243 2.00000
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42 -7.8146 2.00000
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44 -7.2240 2.00000
45 -7.1748 2.00000
46 -6.9971 2.00000
47 -6.6583 2.00000
48 -5.8846 2.00000
49 -5.7673 2.00000
50 -4.7013 2.00000
51 -3.9284 2.00000
52 -1.7971 -0.00000
53 -0.5244 -0.00000
54 -0.3409 -0.00000
55 0.0492 -0.00000
56 0.0973 -0.00000
57 0.3052 -0.00000
58 0.4584 -0.00000
59 0.4932 -0.00000
60 0.5816 -0.00000
61 0.6480 -0.00000
62 0.7324 -0.00000
63 0.8188 -0.00000
64 0.9478 -0.00000
65 1.0006 -0.00000
66 1.0408 -0.00000
67 1.2025 -0.00000
68 1.2292 -0.00000
69 1.2481 -0.00000
70 1.2981 -0.00000
71 1.3289 -0.00000
72 1.4223 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 2667.09641 2831.33634 2162.04739 600.55608 -31.04898 23.11580
Hartree 4037.79322 4360.93212 3576.61322 616.63591 -64.24691 86.88038
E(xc) -404.05746 -404.81550 -404.26941 -0.24099 0.15039 -0.38130
Local -7813.18310 -8333.50709 -6849.09318 -1224.02147 102.15635 -134.72645
n-local -121.61389 -125.20685 -120.79239 -2.18728 -0.93915 -2.02274
augment 195.64409 198.21261 195.13344 0.00579 0.22156 1.51421
Kinetic 1422.40549 1452.48288 1424.89637 9.28129 -7.36099 26.55649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6744584 -7.3247144 -2.2237762 0.0293300 -1.0677336 0.9363920
in kB -1.2696168 -3.4771826 -1.0556693 0.0139235 -0.5068736 0.4445233
external PRESSURE = -1.9341562 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.371E+02 0.102E+03 0.181E+02 -.318E+02 -.102E+03 -.197E+02 -.479E+01 -.185E+01 0.111E+01 -.565E-04 0.146E-03 -.143E-05
-.127E+02 -.770E+02 0.139E+03 0.130E+02 0.772E+02 -.140E+03 -.282E+00 -.352E+00 0.157E+00 0.227E-04 0.214E-04 -.213E-04
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-.172E+03 0.175E+03 0.127E+03 0.174E+03 -.176E+03 -.127E+03 -.213E+01 0.131E+01 0.535E+00 -.155E-03 0.747E-04 0.323E-05
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0.642E+02 -.723E+02 -.250E+02 -.693E+02 0.736E+02 0.275E+02 0.490E+01 -.127E+01 -.241E+01 0.301E-04 -.347E-04 -.125E-04
-.444E+02 -.905E+02 -.159E+02 0.468E+02 0.956E+02 0.160E+02 -.235E+01 -.502E+01 -.108E+00 -.631E-05 -.121E-04 -.164E-05
-.706E+01 -.362E+02 -.842E+02 0.547E+01 0.351E+02 0.895E+02 0.157E+01 0.110E+01 -.524E+01 -.167E-04 -.250E-04 0.124E-04
-.966E+02 -.324E+02 0.689E+01 0.102E+03 0.343E+02 -.782E+01 -.513E+01 -.191E+01 0.901E+00 -.148E-04 -.716E-05 -.511E-05
-.647E+02 0.317E+02 -.523E+02 0.653E+02 -.356E+02 0.562E+02 -.585E+00 0.391E+01 -.382E+01 -.249E-04 -.120E-04 0.525E-05
-.638E+02 0.578E+02 0.443E+02 0.653E+02 -.633E+02 -.455E+02 -.152E+01 0.526E+01 0.113E+01 -.308E-04 0.334E-04 0.908E-05
-.571E+02 -.389E+02 0.830E+02 0.588E+02 0.418E+02 -.874E+02 -.160E+01 -.287E+01 0.431E+01 -.342E-04 -.203E-04 0.359E-04
-.950E+01 -.541E+02 0.855E+02 0.114E+02 0.578E+02 -.892E+02 -.187E+01 -.363E+01 0.356E+01 -.260E-06 -.268E-04 0.398E-04
0.773E+02 -.340E+02 0.452E+02 -.828E+02 0.351E+02 -.445E+02 0.545E+01 -.110E+01 -.679E+00 0.448E-04 -.789E-05 0.140E-04
0.463E+01 0.438E+02 0.831E+02 -.425E+01 -.490E+02 -.856E+02 -.344E+00 0.498E+01 0.247E+01 0.129E-04 0.217E-04 0.311E-04
0.961E+02 -.151E+02 -.947E+02 -.999E+02 0.146E+02 0.102E+03 0.385E+01 0.372E+00 -.711E+01 0.141E-04 0.351E-05 0.762E-05
0.931E+01 0.482E+02 0.951E+02 -.757E+01 -.518E+02 -.102E+03 -.286E+01 0.323E+01 0.660E+01 0.289E-04 -.263E-05 -.902E-05
-.126E+02 0.157E+01 0.158E+01 0.177E+02 0.835E+00 0.119E+01 -.658E+01 -.175E+01 -.192E+01 0.325E-04 -.388E-05 -.340E-05
0.554E+02 -.651E+02 -.402E+02 -.586E+02 0.696E+02 0.388E+02 0.312E+01 -.441E+01 0.142E+01 0.279E-04 -.211E-04 0.122E-04
0.591E+02 0.445E+02 -.626E+02 -.624E+02 -.486E+02 0.639E+02 0.326E+01 0.401E+01 -.130E+01 0.314E-04 0.309E-04 -.143E-04
-.156E+02 -.269E+02 -.932E+02 0.182E+02 0.284E+02 0.979E+02 -.258E+01 -.148E+01 -.458E+01 -.125E-04 -.610E-05 -.430E-04
-.594E+02 0.506E+01 -.814E+02 0.623E+02 -.366E+01 0.860E+02 -.287E+01 -.139E+01 -.445E+01 -.220E-04 0.912E-06 -.276E-04
-.802E+02 0.417E+02 0.337E+01 0.841E+02 -.429E+02 -.738E+01 -.379E+01 0.115E+01 0.392E+01 -.296E-04 0.196E-04 0.227E-04
0.669E+01 0.816E+02 -.513E+02 -.928E+01 -.863E+02 0.525E+02 0.259E+01 0.457E+01 -.113E+01 0.105E-04 0.399E-04 -.688E-05
-.609E+02 -.118E+01 0.600E+02 0.639E+02 0.529E+01 -.628E+02 -.280E+01 -.395E+01 0.281E+01 -.356E-04 -.131E-04 0.991E-05
-.668E+02 0.593E+02 -.269E+02 0.703E+02 -.615E+02 0.310E+02 -.312E+01 0.210E+01 -.389E+01 -.397E-04 0.316E-04 -.259E-04
-.135E+02 0.728E+02 0.642E+02 0.126E+02 -.771E+02 -.680E+02 0.802E+00 0.402E+01 0.363E+01 -.927E-05 0.428E-04 0.129E-04
0.286E+02 0.839E+02 0.377E+02 -.296E+02 -.881E+02 -.412E+02 0.101E+01 0.410E+01 0.341E+01 0.151E-04 0.408E-04 -.205E-05
0.765E+02 0.312E+02 -.253E+02 -.820E+02 -.292E+02 0.269E+02 0.515E+01 -.192E+01 -.155E+01 0.275E-04 0.157E-04 -.109E-04
-.106E+02 0.701E+02 -.587E+02 0.131E+02 -.724E+02 0.632E+02 -.228E+01 0.218E+01 -.431E+01 -.204E-05 0.299E-04 -.163E-04
0.418E+03 -.189E+03 -.136E+02 -.423E+03 0.201E+03 -.207E+02 0.475E+01 -.125E+02 0.342E+02 0.165E-03 0.493E-04 -.216E-03
0.324E+03 0.596E+02 0.603E+02 -.367E+03 -.514E+02 -.389E+02 0.448E+02 -.849E+01 -.220E+02 0.162E-03 -.115E-05 -.488E-05
-.860E+02 -.458E+02 -.239E+03 0.945E+02 0.610E+02 0.231E+03 -.843E+01 -.152E+02 0.867E+01 -.451E-04 -.374E-04 0.172E-03
0.436E+02 0.150E+03 0.134E+03 -.551E+02 -.134E+03 -.146E+03 0.111E+02 -.140E+02 0.125E+02 0.918E-04 -.648E-04 -.221E-04
-----------------------------------------------------------------------------------------------
-.369E+02 0.409E+02 -.246E+02 0.490E-12 0.171E-12 -.853E-13 0.369E+02 -.409E+02 0.246E+02 0.341E-04 0.186E-03 -.338E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.85649 7.67070 8.05070 0.462070 -1.748501 -0.467571
8.76617 9.13316 6.66637 0.019180 -0.072639 -0.026318
8.73464 10.51655 7.32769 -0.045298 0.030197 0.085633
9.93853 10.56279 8.28866 -0.012366 0.030605 0.043960
10.91500 9.46725 7.78819 0.015319 -0.011406 0.021439
10.27160 8.90810 6.51282 0.070331 -0.053179 -0.067790
7.96784 9.04286 5.37299 -0.005021 -0.004550 -0.027675
7.47160 7.97146 11.05858 -0.076259 0.031487 0.042216
9.31288 6.56792 10.41971 0.095084 -0.071618 0.063469
9.12842 4.98534 6.62479 -0.091713 0.274625 0.115450
7.10621 4.44410 7.77611 -0.028828 0.361270 0.097447
8.86491 11.25362 6.51595 0.020418 0.074354 -0.077851
7.77902 10.75610 7.80642 -0.144078 0.055618 0.083968
10.40315 11.55702 8.29990 0.006861 0.054823 -0.006658
9.62393 10.34497 9.31797 -0.023935 -0.001741 0.052929
11.92651 9.85035 7.60232 0.037773 0.026557 -0.025883
11.01873 8.67696 8.54571 -0.007655 -0.045581 0.050366
10.55830 7.87440 6.30034 0.056648 -0.198865 -0.053690
10.58863 9.50265 5.63974 0.071136 0.092518 -0.124763
8.35693 9.78443 4.65820 0.061631 0.110810 -0.100063
6.90218 9.25811 5.51917 -0.101108 0.033791 0.064864
8.04507 8.05756 4.89883 0.032677 -0.138006 -0.042116
5.53224 8.26927 8.99740 0.067762 -0.123048 -0.110930
4.55586 6.23934 6.03824 -1.107158 -0.374998 -0.408104
5.14604 6.87907 7.12444 -1.478975 0.646352 0.853728
6.85506 8.82867 10.76112 -0.087506 0.113198 -0.017694
6.79388 7.13238 11.32142 -0.010418 -0.055724 0.020715
7.99870 8.26363 11.98314 0.031209 0.015203 0.109103
9.88410 6.84977 11.31933 0.071236 0.011071 0.144934
10.04539 6.35317 9.63112 0.067221 -0.072397 -0.098019
8.77215 5.62892 10.65229 0.001804 -0.081982 0.011286
9.67564 5.76698 6.09137 0.221184 0.162267 -0.053471
9.76746 4.56394 7.41731 0.317820 -0.078176 0.188937
8.96003 4.17443 5.90064 -0.128979 -0.228140 -0.174069
6.91373 3.61269 7.07721 0.037110 -0.101753 -0.182257
6.12960 4.82356 8.08041 -0.311708 0.081003 0.130840
7.58811 3.99903 8.66599 0.212353 -0.052151 0.166753
5.97141 8.32939 8.12869 -0.126792 0.104517 -0.029531
4.19749 6.64203 6.85883 2.183437 -0.330787 -0.569077
8.44195 7.65809 10.03134 0.050774 0.057586 -0.019692
7.86077 5.48792 7.10560 -0.423243 1.477393 0.335185
-----------------------------------------------------------------------------------
total drift: 0.010682 -0.028826 -0.011578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -218.3361438886 eV
energy without entropy= -218.3477396997 energy(sigma->0) = -218.34000916
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.958 0.941 10.032 11.931
2 0.670 1.403 0.030 2.103
3 0.673 1.484 0.030 2.187
4 0.669 1.484 0.029 2.181
5 0.669 1.484 0.029 2.182
6 0.674 1.488 0.031 2.193
7 0.674 1.506 0.027 2.206
8 0.670 1.482 0.036 2.188
9 0.671 1.482 0.036 2.189
10 0.673 1.486 0.037 2.195
11 0.672 1.483 0.036 2.191
12 0.165 0.002 0.000 0.168
13 0.166 0.002 0.000 0.169
14 0.167 0.002 0.000 0.169
15 0.166 0.002 0.000 0.169
16 0.166 0.002 0.000 0.169
17 0.167 0.002 0.000 0.169
18 0.168 0.002 0.000 0.170
19 0.166 0.002 0.000 0.168
20 0.164 0.002 0.000 0.167
21 0.165 0.002 0.000 0.167
22 0.166 0.002 0.000 0.168
23 0.155 0.006 0.000 0.161
24 0.157 0.005 0.000 0.163
25 0.145 0.005 0.000 0.151
26 0.167 0.002 0.000 0.169
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 0.167 0.002 0.000 0.169
31 0.166 0.002 0.000 0.168
32 0.168 0.002 0.000 0.171
33 0.167 0.002 0.000 0.170
34 0.166 0.002 0.000 0.169
35 0.166 0.002 0.000 0.168
36 0.168 0.002 0.000 0.170
37 0.167 0.002 0.000 0.169
38 1.256 2.879 0.009 4.144
39 1.265 2.889 0.016 4.169
40 0.966 2.144 0.022 3.132
41 0.973 2.085 0.021 3.079
--------------------------------------------------
tot 16.41 25.78 10.42 52.62
total amount of memory used by VASP MPI-rank0 240724. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5252. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 75.290
User time (sec): 66.450
System time (sec): 8.840
Elapsed time (sec): 75.764
Maximum memory used (kb): 808192.
Average memory used (kb): N/A
Minor page faults: 247676
Major page faults: 0
Voluntary context switches: 5770