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 22:41:40
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 0.525 0.482 0.528- 4 2.06 3 2.09 7 2.20
2 0.540 0.636 0.420- 5 1.41 6 1.43
3 0.389 0.455 0.545- 10 1.44 11 1.45 1 2.09
4 0.570 0.360 0.483- 12 1.44 13 1.45 1 2.06
5 0.618 0.688 0.423- 14 1.08 15 1.08 16 1.08 2 1.41
6 0.513 0.623 0.330- 18 1.07 17 1.09 19 1.09 2 1.43
7 0.591 0.528 0.651- 28 1.10 8 1.52 9 1.52 1 2.20
8 0.689 0.552 0.638- 23 1.10 22 1.10 24 1.10 7 1.52
9 0.578 0.461 0.726- 27 1.10 26 1.10 25 1.10 7 1.52
10 0.365 0.375 0.592- 29 1.10 31 1.11 30 1.11 3 1.44
11 0.334 0.531 0.567- 33 1.10 32 1.10 34 1.11 3 1.45
12 0.662 0.338 0.495- 35 1.10 36 1.10 37 1.10 4 1.44
13 0.534 0.325 0.400- 39 1.09 40 1.10 38 1.11 4 1.45
14 0.637 0.700 0.491- 5 1.08
15 0.673 0.661 0.385- 5 1.08
16 0.605 0.752 0.392- 5 1.08
17 0.497 0.686 0.298- 6 1.09
18 0.453 0.584 0.330- 6 1.07
19 0.560 0.591 0.285- 6 1.09
20 0.320 0.480 0.375- 41 0.97
21 0.405 0.509 0.431- 41 1.00
22 0.730 0.494 0.622- 8 1.10
23 0.699 0.602 0.585- 8 1.10
24 0.716 0.581 0.700- 8 1.10
25 0.607 0.487 0.789- 9 1.10
26 0.611 0.397 0.712- 9 1.10
27 0.507 0.447 0.739- 9 1.10
28 0.553 0.589 0.666- 7 1.10
29 0.410 0.320 0.575- 10 1.10
30 0.366 0.384 0.665- 10 1.11
31 0.297 0.354 0.574- 10 1.11
32 0.264 0.518 0.551- 11 1.10
33 0.355 0.591 0.531- 11 1.10
34 0.336 0.546 0.640- 11 1.11
35 0.687 0.362 0.559- 12 1.10
36 0.670 0.265 0.494- 12 1.10
37 0.706 0.364 0.442- 12 1.10
38 0.570 0.349 0.340- 13 1.11
39 0.464 0.342 0.392- 13 1.09
40 0.539 0.251 0.400- 13 1.10
41 0.376 0.457 0.400- 20 0.97 21 1.00
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)
0.525169480 0.481934270 0.528316070
0.540446490 0.635960790 0.420426620
0.389379730 0.454977160 0.544624830
0.569627520 0.360348540 0.482854280
0.618373090 0.688038920 0.422971620
0.512645490 0.622865880 0.330239890
0.591326430 0.527956400 0.651011370
0.688954820 0.552459640 0.637955030
0.577994740 0.461105930 0.726402120
0.365003700 0.374808530 0.591730940
0.334060690 0.530771000 0.567434810
0.662463570 0.337755480 0.494782430
0.534138030 0.324704760 0.400045550
0.637130310 0.699742680 0.491383230
0.672957800 0.661022930 0.384531350
0.604631420 0.751519710 0.391575620
0.496526780 0.685787490 0.298116330
0.452989120 0.583838130 0.329760660
0.560162150 0.591050770 0.285435800
0.320358690 0.480179570 0.375476920
0.405402220 0.508702180 0.430533210
0.729951460 0.494033380 0.621607270
0.698950170 0.601816940 0.585038200
0.715825840 0.580999130 0.700231830
0.606857790 0.487357160 0.788837560
0.611091590 0.397270450 0.712406470
0.507417190 0.446983760 0.739245350
0.553456150 0.588924570 0.666277650
0.410418030 0.319822780 0.575287800
0.365788820 0.383961960 0.665084690
0.296682570 0.353841960 0.573528300
0.263500030 0.517945900 0.550644210
0.354677540 0.590765360 0.530552300
0.336208540 0.545987420 0.639516720
0.687412160 0.362400480 0.558936300
0.670134650 0.264551390 0.494383430
0.706392320 0.363893450 0.441814460
0.570388580 0.348508580 0.340415820
0.463867250 0.342102750 0.392013700
0.538998740 0.251259970 0.400140210
0.375593470 0.457091200 0.400432860
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)
0.52516948 0.48193427 0.52831607
0.54044649 0.63596079 0.42042662
0.38937973 0.45497716 0.54462483
0.56962752 0.36034854 0.48285428
0.61837309 0.68803892 0.42297162
0.51264549 0.62286588 0.33023989
0.59132643 0.52795640 0.65101137
0.68895482 0.55245964 0.63795503
0.57799474 0.46110593 0.72640212
0.36500370 0.37480853 0.59173094
0.33406069 0.53077100 0.56743481
0.66246357 0.33775548 0.49478243
0.53413803 0.32470476 0.40004555
0.63713031 0.69974268 0.49138323
0.67295780 0.66102293 0.38453135
0.60463142 0.75151971 0.39157562
0.49652678 0.68578749 0.29811633
0.45298912 0.58383813 0.32976066
0.56016215 0.59105077 0.28543580
0.32035869 0.48017957 0.37547692
0.40540222 0.50870218 0.43053321
0.72995146 0.49403338 0.62160727
0.69895017 0.60181694 0.58503820
0.71582584 0.58099913 0.70023183
0.60685779 0.48735716 0.78883756
0.61109159 0.39727045 0.71240647
0.50741719 0.44698376 0.73924535
0.55345615 0.58892457 0.66627765
0.41041803 0.31982278 0.57528780
0.36578882 0.38396196 0.66508469
0.29668257 0.35384196 0.57352830
0.26350003 0.51794590 0.55064421
0.35467754 0.59076536 0.53055230
0.33620854 0.54598742 0.63951672
0.68741216 0.36240048 0.55893630
0.67013465 0.26455139 0.49438343
0.70639232 0.36389345 0.44181446
0.57038858 0.34850858 0.34041582
0.46386725 0.34210275 0.39201370
0.53899874 0.25125997 0.40014021
0.37559347 0.45709120 0.40043286
position of ions in cartesian coordinates (Angst):
7.87754220 7.22901405 7.92474105
8.10669735 9.53941185 6.30639930
5.84069595 6.82465740 8.16937245
8.54441280 5.40522810 7.24281420
9.27559635 10.32058380 6.34457430
7.68968235 9.34298820 4.95359835
8.86989645 7.91934600 9.76517055
10.33432230 8.28689460 9.56932545
8.66992110 6.91658895 10.89603180
5.47505550 5.62212795 8.87596410
5.01091035 7.96156500 8.51152215
9.93695355 5.06633220 7.42173645
8.01207045 4.87057140 6.00068325
9.55695465 10.49614020 7.37074845
10.09436700 9.91534395 5.76797025
9.06947130 11.27279565 5.87363430
7.44790170 10.28681235 4.47174495
6.79483680 8.75757195 4.94640990
8.40243225 8.86576155 4.28153700
4.80538035 7.20269355 5.63215380
6.08103330 7.63053270 6.45799815
10.94927190 7.41050070 9.32410905
10.48425255 9.02725410 8.77557300
10.73738760 8.71498695 10.50347745
9.10286685 7.31035740 11.83256340
9.16637385 5.95905675 10.68609705
7.61125785 6.70475640 11.08868025
8.30184225 8.83386855 9.99416475
6.15627045 4.79734170 8.62931700
5.48683230 5.75942940 9.97627035
4.45023855 5.30762940 8.60292450
3.95250045 7.76918850 8.25966315
5.32016310 8.86148040 7.95828450
5.04312810 8.18981130 9.59275080
10.31118240 5.43600720 8.38404450
10.05201975 3.96827085 7.41575145
10.59588480 5.45840175 6.62721690
8.55582870 5.22762870 5.10623730
6.95800875 5.13154125 5.88020550
8.08498110 3.76889955 6.00210315
5.63390205 6.85636800 6.00649290
--------------------------------------------------------------------------------------------------------
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 240756. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5285. 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 2765
Maximum index for augmentation-charges 2182 (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) : 0.5539713E+03 (-0.2866219E+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 = 7221.05267578
-Hartree energ DENC = -10848.23032506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.10483044
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = -0.03455844
eigenvalues EBANDS = -888.96424136
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 553.97133380 eV
energy without entropy = 554.00589224 energy(sigma->0) = 553.98285328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5834593E+03 (-0.5563959E+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 = 7221.05267578
-Hartree energ DENC = -10848.23032506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.10483044
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.03871306
eigenvalues EBANDS = -1472.49678045
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.48793379 eV
energy without entropy = -29.52664686 energy(sigma->0) = -29.50083815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1908349E+03 (-0.1886912E+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 = 7221.05267578
-Hartree energ DENC = -10848.23032506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.10483044
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1663.30459370
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.32286429 eV
energy without entropy = -220.33446011 energy(sigma->0) = -220.32672956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1708112E+02 (-0.1700359E+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 = 7221.05267578
-Hartree energ DENC = -10848.23032506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.10483044
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02578800
eigenvalues EBANDS = -1680.39990282
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.40398122 eV
energy without entropy = -237.42976922 energy(sigma->0) = -237.41257722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4855504E+00 (-0.4853523E+00)
number of electron 97.9999925 magnetization
augmentation part 10.9853634 magnetization
Broyden mixing:
rms(total) = 0.26356E+01 rms(broyden)= 0.26335E+01
rms(prec ) = 0.31315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -10848.23032506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.10483044
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02436551
eigenvalues EBANDS = -1680.88403075
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.88953164 eV
energy without entropy = -237.91389715 energy(sigma->0) = -237.89765348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2267695E+02 (-0.5720898E+01)
number of electron 97.9999934 magnetization
augmentation part 10.3036466 magnetization
Broyden mixing:
rms(total) = 0.13127E+01 rms(broyden)= 0.13116E+01
rms(prec ) = 0.14707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
1.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11035.91305591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61624733
PAW double counting = 5064.63208084 -5111.33638475
entropy T*S EENTRO = 0.02528340
eigenvalues EBANDS = -1482.29939561
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.21257860 eV
energy without entropy = -215.23786200 energy(sigma->0) = -215.22100640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2675581E+01 (-0.1337392E+01)
number of electron 97.9999935 magnetization
augmentation part 10.2314834 magnetization
Broyden mixing:
rms(total) = 0.76373E+00 rms(broyden)= 0.76326E+00
rms(prec ) = 0.85235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
0.9586 1.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11126.17796397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46139525
PAW double counting = 6529.03440611 -6578.78936545
entropy T*S EENTRO = 0.01223827
eigenvalues EBANDS = -1391.14035371
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.53699740 eV
energy without entropy = -212.54923568 energy(sigma->0) = -212.54107683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8485877E+00 (-0.3890561E+00)
number of electron 97.9999934 magnetization
augmentation part 10.1634896 magnetization
Broyden mixing:
rms(total) = 0.42276E+00 rms(broyden)= 0.42203E+00
rms(prec ) = 0.49397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
2.2761 1.2356 0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11168.85565770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00025097
PAW double counting = 7373.52679232 -7424.56887543
entropy T*S EENTRO = 0.01891679
eigenvalues EBANDS = -1348.87248276
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.68840972 eV
energy without entropy = -211.70732651 energy(sigma->0) = -211.69471532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4043471E+00 (-0.1681639E+00)
number of electron 97.9999934 magnetization
augmentation part 10.1982987 magnetization
Broyden mixing:
rms(total) = 0.97875E-01 rms(broyden)= 0.96871E-01
rms(prec ) = 0.14872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
2.2631 1.2670 1.0935 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11208.98233463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94919569
PAW double counting = 8089.71052469 -8142.13276028
entropy T*S EENTRO = 0.01355596
eigenvalues EBANDS = -1308.90489009
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.28406258 eV
energy without entropy = -211.29761854 energy(sigma->0) = -211.28858123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4891788E-01 (-0.1658154E-01)
number of electron 97.9999934 magnetization
augmentation part 10.1796419 magnetization
Broyden mixing:
rms(total) = 0.55838E-01 rms(broyden)= 0.55798E-01
rms(prec ) = 0.99924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
2.1481 1.6707 1.0268 1.0268 0.5774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11222.77900862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33789799
PAW double counting = 8124.51681144 -8176.59483010
entropy T*S EENTRO = 0.01747482
eigenvalues EBANDS = -1295.79613632
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.23514470 eV
energy without entropy = -211.25261952 energy(sigma->0) = -211.24096964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2497620E-01 (-0.3753070E-02)
number of electron 97.9999934 magnetization
augmentation part 10.1798908 magnetization
Broyden mixing:
rms(total) = 0.35040E-01 rms(broyden)= 0.34985E-01
rms(prec ) = 0.73224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
2.2155 2.2155 0.5841 1.1380 1.1380 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11233.12273409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45032550
PAW double counting = 8107.77112129 -8159.75745234
entropy T*S EENTRO = 0.02290296
eigenvalues EBANDS = -1285.63697792
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.21016850 eV
energy without entropy = -211.23307146 energy(sigma->0) = -211.21780282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1990064E-01 (-0.2342137E-02)
number of electron 97.9999934 magnetization
augmentation part 10.1832908 magnetization
Broyden mixing:
rms(total) = 0.22410E-01 rms(broyden)= 0.22397E-01
rms(prec ) = 0.46831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
2.5536 2.5536 1.2466 0.5805 1.0033 1.0033 0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11249.25768305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68573584
PAW double counting = 8078.07374116 -8129.90252349
entropy T*S EENTRO = 0.02471314
eigenvalues EBANDS = -1269.87689756
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.19026786 eV
energy without entropy = -211.21498100 energy(sigma->0) = -211.19850558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5360184E-02 (-0.1672012E-02)
number of electron 97.9999934 magnetization
augmentation part 10.1801548 magnetization
Broyden mixing:
rms(total) = 0.15239E-01 rms(broyden)= 0.15209E-01
rms(prec ) = 0.30779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
3.0336 2.5548 1.2199 1.2199 0.5797 1.0201 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11259.90776917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84633565
PAW double counting = 8061.08474426 -8112.80444611
entropy T*S EENTRO = 0.02388617
eigenvalues EBANDS = -1259.49030456
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.18490768 eV
energy without entropy = -211.20879384 energy(sigma->0) = -211.19286973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2159192E-02 (-0.5863714E-03)
number of electron 97.9999934 magnetization
augmentation part 10.1796491 magnetization
Broyden mixing:
rms(total) = 0.11073E-01 rms(broyden)= 0.11062E-01
rms(prec ) = 0.20501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
3.6990 2.4426 2.0833 1.3748 0.9596 0.9596 0.5784 0.8863 0.7672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11266.62943600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91765203
PAW double counting = 8053.23969671 -8104.92993056
entropy T*S EENTRO = 0.02460339
eigenvalues EBANDS = -1252.87229854
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.18706687 eV
energy without entropy = -211.21167026 energy(sigma->0) = -211.19526800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1133183E-01 (-0.3393174E-03)
number of electron 97.9999934 magnetization
augmentation part 10.1807435 magnetization
Broyden mixing:
rms(total) = 0.67763E-02 rms(broyden)= 0.67672E-02
rms(prec ) = 0.11892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
4.8186 2.5560 2.0548 1.3646 1.3646 0.9507 0.9507 1.0021 0.5777 0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11271.50316246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.94236359
PAW double counting = 8051.34823245 -8103.03331526
entropy T*S EENTRO = 0.02423078
eigenvalues EBANDS = -1248.03939388
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.19839870 eV
energy without entropy = -211.22262948 energy(sigma->0) = -211.20647562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8437985E-02 (-0.1660182E-03)
number of electron 97.9999934 magnetization
augmentation part 10.1801868 magnetization
Broyden mixing:
rms(total) = 0.41959E-02 rms(broyden)= 0.41878E-02
rms(prec ) = 0.73831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
5.7632 2.7407 1.9889 1.9889 1.1435 1.1435 0.9492 0.9492 0.9371 0.5772
0.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11273.65475396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.93562295
PAW double counting = 8047.54362405 -8099.20652671
entropy T*S EENTRO = 0.02449424
eigenvalues EBANDS = -1245.91194334
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.20683668 eV
energy without entropy = -211.23133092 energy(sigma->0) = -211.21500143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6799555E-02 (-0.1003628E-03)
number of electron 97.9999934 magnetization
augmentation part 10.1804068 magnetization
Broyden mixing:
rms(total) = 0.27181E-02 rms(broyden)= 0.27091E-02
rms(prec ) = 0.45778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
6.6492 3.0410 2.4254 1.7375 1.4247 1.4247 0.9538 0.9538 0.9552 0.9552
0.5770 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.26175524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.92030410
PAW double counting = 8050.46256078 -8102.13789186
entropy T*S EENTRO = 0.02432413
eigenvalues EBANDS = -1245.28382425
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.21363624 eV
energy without entropy = -211.23796037 energy(sigma->0) = -211.22174428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4220207E-02 (-0.5482586E-04)
number of electron 97.9999934 magnetization
augmentation part 10.1801666 magnetization
Broyden mixing:
rms(total) = 0.15431E-02 rms(broyden)= 0.15421E-02
rms(prec ) = 0.25202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
7.1945 3.4954 2.3027 2.0150 1.7304 1.2150 0.9606 0.9606 1.0134 1.0134
0.9095 0.5770 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.49431324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91516866
PAW double counting = 8053.80878002 -8105.49570719
entropy T*S EENTRO = 0.02438798
eigenvalues EBANDS = -1245.03881877
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.21785644 eV
energy without entropy = -211.24224442 energy(sigma->0) = -211.22598577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1795826E-02 (-0.1653810E-04)
number of electron 97.9999934 magnetization
augmentation part 10.1800500 magnetization
Broyden mixing:
rms(total) = 0.87023E-03 rms(broyden)= 0.86962E-03
rms(prec ) = 0.15167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
7.5561 3.9025 2.3929 2.3929 1.4439 1.4439 1.2118 1.2118 0.9614 0.9614
0.8827 0.8827 0.5770 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.48495212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90904959
PAW double counting = 8053.09793213 -8104.78275117
entropy T*S EENTRO = 0.02438031
eigenvalues EBANDS = -1245.04595710
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.21965227 eV
energy without entropy = -211.24403258 energy(sigma->0) = -211.22777904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9059685E-03 (-0.8032070E-05)
number of electron 97.9999934 magnetization
augmentation part 10.1801504 magnetization
Broyden mixing:
rms(total) = 0.69009E-03 rms(broyden)= 0.68952E-03
rms(prec ) = 0.10544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
7.7077 4.3872 2.5124 2.5124 1.6952 1.4214 1.4214 0.9743 0.9743 0.9977
0.9977 0.5770 0.8587 0.8587 0.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.46786196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90635334
PAW double counting = 8052.34488716 -8104.02788339
entropy T*S EENTRO = 0.02441132
eigenvalues EBANDS = -1245.06311081
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.22055824 eV
energy without entropy = -211.24496955 energy(sigma->0) = -211.22869534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3728505E-03 (-0.2072556E-05)
number of electron 97.9999934 magnetization
augmentation part 10.1800734 magnetization
Broyden mixing:
rms(total) = 0.50618E-03 rms(broyden)= 0.50536E-03
rms(prec ) = 0.74677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
7.9663 4.9566 2.6655 2.6655 1.8037 1.8037 1.1604 1.1604 1.1194 1.1194
0.9555 0.9555 0.5770 0.6732 0.8570 0.8570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.49229446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90733654
PAW double counting = 8052.30543342 -8103.98806194
entropy T*S EENTRO = 0.02441697
eigenvalues EBANDS = -1245.04040772
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.22093109 eV
energy without entropy = -211.24534806 energy(sigma->0) = -211.22907008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2550801E-03 (-0.2255727E-05)
number of electron 97.9999934 magnetization
augmentation part 10.1800128 magnetization
Broyden mixing:
rms(total) = 0.39194E-03 rms(broyden)= 0.39094E-03
rms(prec ) = 0.52449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
7.9573 5.4490 2.8734 2.4737 1.9114 1.9114 1.0150 1.0150 1.1603 1.1603
0.9537 0.9537 0.5770 0.9973 0.9310 0.6727 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.48041530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90707086
PAW double counting = 8052.25114981 -8103.93388771
entropy T*S EENTRO = 0.02439685
eigenvalues EBANDS = -1245.05214678
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.22118617 eV
energy without entropy = -211.24558302 energy(sigma->0) = -211.22931845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4601252E-04 (-0.3237935E-06)
number of electron 97.9999934 magnetization
augmentation part 10.1800169 magnetization
Broyden mixing:
rms(total) = 0.20869E-03 rms(broyden)= 0.20854E-03
rms(prec ) = 0.32082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9666
7.9708 5.9075 3.0516 2.5857 2.3093 1.5759 1.5759 1.1586 1.1586 1.1690
1.1690 0.9600 0.9600 0.5770 0.9082 0.9082 0.6740 0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.48923115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90708585
PAW double counting = 8052.33079612 -8104.01367756
entropy T*S EENTRO = 0.02440894
eigenvalues EBANDS = -1245.04326046
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.22123218 eV
energy without entropy = -211.24564112 energy(sigma->0) = -211.22936849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.8293747E-04 (-0.6145540E-06)
number of electron 97.9999934 magnetization
augmentation part 10.1800655 magnetization
Broyden mixing:
rms(total) = 0.21513E-03 rms(broyden)= 0.21485E-03
rms(prec ) = 0.26868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
8.1862 6.1862 3.5784 2.6482 2.3471 1.8669 1.8669 1.0774 1.0774 1.1567
1.1567 0.9578 0.9578 0.5770 0.9592 0.9592 0.9073 0.6742 0.7702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.49945242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90682276
PAW double counting = 8052.24181927 -8103.92512000
entropy T*S EENTRO = 0.02440901
eigenvalues EBANDS = -1245.03243982
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.22131512 eV
energy without entropy = -211.24572413 energy(sigma->0) = -211.22945145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1802734E-04 (-0.1739709E-06)
number of electron 97.9999934 magnetization
augmentation part 10.1800584 magnetization
Broyden mixing:
rms(total) = 0.13379E-03 rms(broyden)= 0.13377E-03
rms(prec ) = 0.17048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9896
8.1862 6.5157 3.8394 2.6415 2.4273 1.9752 1.6963 1.1387 1.1387 1.1909
1.1909 0.9581 0.9581 1.0531 1.0531 0.5770 0.8929 0.8929 0.6740 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.50881053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90691766
PAW double counting = 8052.25213120 -8103.93539280
entropy T*S EENTRO = 0.02440794
eigenvalues EBANDS = -1245.02323271
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.22133315 eV
energy without entropy = -211.24574109 energy(sigma->0) = -211.22946913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8652903E-05 (-0.1032714E-06)
number of electron 97.9999934 magnetization
augmentation part 10.1800584 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7221.05267578
-Hartree energ DENC = -11274.51432611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90703618
PAW double counting = 8052.30309760 -8103.98632590
entropy T*S EENTRO = 0.02440902
eigenvalues EBANDS = -1245.01787868
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.22134180 eV
energy without entropy = -211.24575082 energy(sigma->0) = -211.22947814
--------------------------------------------------------------------------------------------------------
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)
1-110.5758 2 -71.6980 3 -72.1654 4 -72.5506 5 -57.8951
6 -57.7532 7 -58.5299 8 -58.0980 9 -58.1588 10 -58.3401
11 -58.5262 12 -58.5598 13 -58.1523 14 -41.0883 15 -40.8699
16 -41.1517 17 -40.9658 18 -40.9862 19 -40.6929 20 -43.8456
21 -43.7484 22 -41.4222 23 -41.3897 24 -41.3469 25 -41.3890
26 -41.4353 27 -41.4606 28 -41.5449 29 -41.1886 30 -40.9430
31 -41.0413 32 -41.2509 33 -41.5293 34 -41.1323 35 -41.5605
36 -41.2979 37 -41.1830 38 -40.8841 39 -40.9024 40 -41.0058
41 -79.7306
E-fermi : -3.1992 XC(G=0): -1.3071 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1698 2.00000
2 -25.1024 2.00000
3 -25.0351 2.00000
4 -25.0061 2.00000
5 -24.9087 2.00000
6 -24.4569 2.00000
7 -21.5720 2.00000
8 -21.3227 2.00000
9 -21.0934 2.00000
10 -19.1478 2.00000
11 -16.8663 2.00000
12 -16.7735 2.00000
13 -16.6398 2.00000
14 -16.4360 2.00000
15 -14.6565 2.00000
16 -14.2123 2.00000
17 -13.8587 2.00000
18 -13.6614 2.00000
19 -12.7594 2.00000
20 -11.7872 2.00000
21 -10.9353 2.00000
22 -10.6279 2.00000
23 -10.5776 2.00000
24 -10.3564 2.00000
25 -10.3048 2.00000
26 -10.2736 2.00000
27 -10.1510 2.00000
28 -10.1101 2.00000
29 -9.9632 2.00000
30 -9.8597 2.00000
31 -9.5623 2.00000
32 -9.0398 2.00000
33 -8.9644 2.00000
34 -8.8317 2.00000
35 -8.7091 2.00000
36 -8.6400 2.00000
37 -8.2959 2.00000
38 -8.2909 2.00000
39 -8.0903 2.00000
40 -8.0479 2.00000
41 -7.8663 2.00000
42 -7.6113 2.00000
43 -6.9627 2.00000
44 -6.6719 2.00000
45 -6.2586 2.00000
46 -5.5873 2.00000
47 -4.6150 2.00000
48 -3.4882 2.06005
49 -3.3453 1.93995
50 -2.3235 -0.00000
51 -0.4178 -0.00000
52 -0.2077 -0.00000
53 -0.0392 -0.00000
54 0.2432 -0.00000
55 0.3473 -0.00000
56 0.3753 -0.00000
57 0.4496 -0.00000
58 0.5306 -0.00000
59 0.6867 -0.00000
60 0.7265 -0.00000
61 0.8370 -0.00000
62 0.8629 -0.00000
63 1.0617 -0.00000
64 1.0849 -0.00000
65 1.1402 -0.00000
66 1.1964 -0.00000
67 1.2739 -0.00000
68 1.3188 -0.00000
69 1.3599 -0.00000
70 1.3972 -0.00000
71 1.4487 -0.00000
72 1.5186 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.012 -24.734 0.027 0.020 -0.042 0.006 7.405 -0.013
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0.049 0.020 -0.000 -24.707 -0.008 -0.023 -0.010 0.001
0.009 -0.042 -0.015 -0.008 -24.706 -0.004 0.020 0.007
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2820.14884 2038.53662 2362.36104 338.26657 -100.97773 534.82694
Hartree 4040.92756 3465.61234 3767.97405 291.17344 -151.93453 394.70869
E(xc) -384.09228 -384.57887 -384.48190 0.16342 0.20361 0.41207
Local -7908.08237 -6557.25485 -7207.49325 -631.42673 258.97804 -907.62696
n-local -107.35157 -109.53866 -113.39347 1.02173 3.04615 2.38831
augment 189.78827 191.00637 191.56090 0.06776 -0.98403 -1.70303
Kinetic 1338.56025 1340.49321 1377.34422 -1.07336 -6.33066 -20.11441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0479041 -3.5746395 6.0207951 -1.8071675 2.0008595 2.8916087
in kB 0.9721794 -1.6969500 2.8581871 -0.8578971 0.9498464 1.3727022
external PRESSURE = 0.7111388 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
-----------------------------------------------------------------------------------------------
-.162E+03 -.171E+03 -.408E+02 0.167E+03 0.175E+03 0.418E+02 -.355E+01 -.235E+01 -.144E+01 0.463E-03 0.166E-03 -.532E-04
0.309E+02 -.154E+03 0.846E+01 -.506E+02 0.154E+03 0.125E+02 0.178E+02 -.900E+00 -.200E+02 0.471E-04 0.266E-03 -.157E-03
0.218E+03 0.495E+02 -.597E+02 -.214E+03 -.527E+02 0.411E+02 -.263E+01 0.364E+01 0.216E+02 0.119E-03 0.456E-04 0.263E-04
-.801E+02 0.237E+03 0.229E+02 0.687E+02 -.238E+03 -.888E+01 0.112E+02 0.115E+01 -.140E+02 0.902E-05 0.353E-04 -.297E-04
-.167E+03 -.195E+03 0.319E+02 0.169E+03 0.195E+03 -.315E+02 -.200E+01 -.108E+01 0.738E-01 -.120E-03 -.182E-03 0.428E-04
0.406E+02 -.792E+02 0.237E+03 -.410E+02 0.784E+02 -.238E+03 0.345E+00 0.505E+00 0.191E+01 0.400E-04 0.358E-04 0.245E-03
-.530E+02 -.105E+03 -.159E+03 0.529E+02 0.104E+03 0.158E+03 0.874E-01 0.429E+00 0.912E+00 0.646E-04 -.236E-04 -.186E-03
-.216E+03 -.936E+02 -.833E+02 0.216E+03 0.938E+02 0.832E+02 -.688E-01 -.225E+00 0.871E-01 -.559E-04 0.136E-04 -.243E-04
-.256E+02 0.667E+02 -.243E+03 0.256E+02 -.667E+02 0.243E+03 -.631E-01 -.835E-01 -.185E+00 0.891E-04 -.717E-04 -.147E-03
0.172E+03 0.216E+03 -.143E+03 -.173E+03 -.219E+03 0.144E+03 0.940E+00 0.278E+01 -.151E+01 0.544E-04 -.119E-03 0.324E-04
0.241E+03 -.170E+03 -.994E+02 -.242E+03 0.171E+03 0.101E+03 0.183E+01 -.191E+01 -.953E+00 -.113E-04 0.225E-03 0.236E-04
-.246E+03 0.156E+03 0.417E+01 0.249E+03 -.157E+03 -.427E+01 -.283E+01 0.899E+00 0.161E+00 -.118E-03 0.284E-04 -.167E-04
0.141E+02 0.198E+03 0.213E+03 -.162E+02 -.199E+03 -.216E+03 0.208E+01 0.848E+00 0.323E+01 0.755E-04 0.136E-03 0.176E-03
-.407E+02 -.534E+02 -.492E+02 0.426E+02 0.546E+02 0.554E+02 -.142E+01 -.957E+00 -.556E+01 -.219E-04 -.278E-04 0.181E-04
-.783E+02 -.772E+01 0.458E+02 0.837E+02 0.516E+01 -.493E+02 -.427E+01 0.214E+01 0.309E+01 -.382E-04 -.281E-04 0.387E-04
-.102E+02 -.880E+02 0.328E+02 0.885E+01 0.940E+02 -.356E+02 0.105E+01 -.500E+01 0.247E+01 -.216E-04 -.869E-04 0.497E-04
0.233E+02 -.706E+02 0.621E+02 -.247E+02 0.763E+02 -.648E+02 0.130E+01 -.480E+01 0.255E+01 -.200E-04 -.424E-04 0.785E-04
0.578E+02 0.309E+01 0.529E+02 -.636E+02 -.699E+01 -.532E+02 0.501E+01 0.330E+01 0.619E-01 -.229E-04 -.731E-06 0.403E-04
-.406E+02 0.131E+02 0.804E+02 0.448E+02 -.160E+02 -.842E+02 -.357E+01 0.244E+01 0.346E+01 -.102E-04 0.674E-05 0.883E-04
0.113E+03 -.265E+02 0.708E+02 -.120E+03 0.293E+02 -.743E+02 0.705E+01 -.265E+01 0.315E+01 0.227E-03 -.139E-03 0.613E-04
0.876E+01 -.750E+02 0.192E+02 -.652E+01 0.796E+02 -.169E+02 -.340E+01 -.559E+01 -.342E+01 -.984E-04 -.221E-03 -.167E-03
-.808E+02 0.334E+02 -.585E+01 0.840E+02 -.378E+02 0.463E+01 -.314E+01 0.433E+01 0.122E+01 -.263E-04 -.609E-05 -.198E-05
-.530E+02 -.602E+02 0.211E+02 0.538E+02 0.640E+02 -.252E+02 -.818E+00 -.377E+01 0.403E+01 -.180E-04 0.173E-04 0.911E-06
-.550E+02 -.404E+02 -.666E+02 0.570E+02 0.425E+02 0.712E+02 -.201E+01 -.210E+01 -.454E+01 -.782E-05 0.282E-04 -.952E-05
-.275E+02 -.135E+02 -.887E+02 0.296E+02 0.154E+02 0.933E+02 -.209E+01 -.188E+01 -.459E+01 0.224E-04 -.144E-05 -.334E-04
-.387E+02 0.711E+02 -.389E+02 0.412E+02 -.760E+02 0.379E+02 -.246E+01 0.482E+01 0.985E+00 0.216E-04 -.436E-04 -.267E-04
0.524E+02 0.209E+02 -.653E+02 -.579E+02 -.220E+02 0.663E+02 0.533E+01 0.110E+01 -.103E+01 0.537E-06 -.187E-04 -.307E-04
0.250E+02 -.833E+02 -.524E+02 -.279E+02 0.880E+02 0.535E+02 0.281E+01 -.459E+01 -.116E+01 -.254E-05 0.421E-04 -.214E-04
-.313E+00 0.930E+02 -.137E+02 0.382E+01 -.973E+02 0.124E+02 -.347E+01 0.427E+01 0.126E+01 0.338E-04 -.369E-04 -.379E-05
0.316E+02 0.255E+02 -.900E+02 -.316E+02 -.250E+02 0.954E+02 -.590E-01 -.648E+00 -.525E+01 0.259E-04 -.175E-04 0.149E-04
0.879E+02 0.513E+02 -.404E+01 -.929E+02 -.529E+02 0.261E+01 0.497E+01 0.158E+01 0.133E+01 -.206E-05 -.294E-04 -.246E-04
0.101E+03 -.118E+02 0.239E+00 -.106E+03 0.108E+02 -.153E+01 0.519E+01 0.901E+00 0.121E+01 -.204E-05 0.379E-04 -.273E-04
0.333E+02 -.876E+02 0.123E+02 -.318E+02 0.923E+02 -.149E+02 -.146E+01 -.463E+01 0.272E+01 0.625E-05 0.648E-04 -.987E-05
0.397E+02 -.398E+02 -.824E+02 -.397E+02 0.411E+02 0.878E+02 -.162E+00 -.108E+01 -.526E+01 0.171E-04 0.523E-04 0.305E-05
-.680E+02 0.187E+02 -.525E+02 0.701E+02 -.169E+02 0.575E+02 -.197E+01 -.180E+01 -.489E+01 -.100E-04 0.770E-05 0.409E-04
-.416E+02 0.897E+02 -.106E+01 0.422E+02 -.952E+02 0.108E+01 -.589E+00 0.542E+01 0.188E-01 -.498E-05 -.989E-05 0.168E-04
-.800E+02 0.296E+01 0.529E+02 0.834E+02 -.986E+00 -.569E+02 -.325E+01 -.191E+01 0.390E+01 0.773E-05 0.121E-04 -.286E-04
-.347E+02 0.121E+02 0.902E+02 0.374E+02 -.103E+02 -.947E+02 -.258E+01 -.173E+01 0.439E+01 0.202E-04 0.213E-04 0.340E-04
0.573E+02 0.397E+02 0.513E+02 -.630E+02 -.383E+02 -.521E+02 0.565E+01 -.141E+01 0.715E+00 -.557E-04 0.654E-04 0.206E-04
-.802E+00 0.958E+02 0.291E+02 0.117E+01 -.101E+03 -.291E+02 -.279E+00 0.541E+01 0.453E-01 0.126E-04 0.362E-04 0.356E-04
0.245E+03 0.927E+02 0.315E+03 -.229E+03 -.135E+03 -.312E+03 -.159E+02 0.430E+02 -.532E+01 0.799E-04 -.553E-03 -.474E-03
-----------------------------------------------------------------------------------------------
-.864E+01 -.378E+02 0.146E+02 -.114E-12 -.398E-12 -.114E-12 0.864E+01 0.378E+02 -.146E+02 0.770E-03 -.315E-03 -.385E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.87754 7.22901 7.92474 0.705737 0.930079 -0.497926
8.10670 9.53941 6.30640 -1.775026 -0.985017 0.906438
5.84070 6.82466 8.16937 0.952801 0.404346 2.972453
8.54441 5.40523 7.24281 -0.152210 -0.098154 0.036036
9.27560 10.32058 6.34457 0.220235 -0.443241 0.499720
7.68968 9.34299 4.95360 0.023179 -0.369212 0.287346
8.86990 7.91935 9.76517 0.073634 0.079420 0.215008
10.33432 8.28689 9.56933 0.053767 0.006702 0.005081
8.66992 6.91659 10.89603 -0.020848 -0.051369 0.019495
5.47506 5.62213 8.87596 0.104765 0.031029 0.099666
5.01091 7.96157 8.51152 0.103522 -0.125897 0.250911
9.93695 5.06633 7.42174 0.139898 -0.016015 0.062356
8.01207 4.87057 6.00068 -0.055382 -0.151330 -0.042449
9.55695 10.49614 7.37075 0.494645 0.255818 0.601610
10.09437 9.91534 5.76797 1.100730 -0.420038 -0.368411
9.06947 11.27280 5.87363 -0.274593 0.967920 -0.280213
7.44790 10.28681 4.47174 -0.123827 0.865768 -0.141472
6.79484 8.75757 4.94641 -0.847864 -0.609488 -0.294305
8.40243 8.86576 4.28154 0.647240 -0.420505 -0.383458
4.80538 7.20269 5.63215 -0.000282 0.196245 -0.379090
6.08103 7.63053 6.45800 -1.164030 -0.933967 -1.069246
10.94927 7.41050 9.32411 0.059937 -0.059312 0.003140
10.48425 9.02725 8.77557 -0.000060 0.061998 -0.072660
10.73739 8.71499 10.50348 0.035931 0.005742 0.028044
9.10287 7.31036 11.83256 0.018711 0.004668 0.026142
9.16637 5.95906 10.68610 0.048414 -0.075242 0.012502
7.61126 6.70476 11.08868 -0.112020 -0.024175 0.022067
8.30184 8.83387 9.99416 -0.064141 0.058471 -0.039075
6.15627 4.79734 8.62932 0.037711 -0.036366 -0.036331
5.48683 5.75943 9.97627 -0.080683 -0.129229 0.221951
4.45024 5.30763 8.60292 -0.103681 0.000438 -0.104649
3.95250 7.76919 8.25966 -0.123569 -0.102937 -0.078070
5.32016 8.86148 7.95828 0.034760 0.101203 0.042085
5.04313 8.18981 9.59275 -0.122953 0.223292 0.206521
10.31118 5.43601 8.38404 0.066723 0.002177 0.108903
10.05202 3.96827 7.41575 0.023681 -0.101019 0.038021
10.59588 5.45840 6.62722 0.129572 0.062862 -0.155915
8.55583 5.22763 5.10624 0.075165 0.045713 -0.076814
6.95801 5.13154 5.88021 -0.078088 0.072925 -0.016156
8.08498 3.76890 6.00210 0.090663 -0.115064 0.069658
5.63390 6.85637 6.00649 -0.142165 0.890762 -2.698913
-----------------------------------------------------------------------------------
total drift: 0.008944 0.004948 0.008911
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -211.2213417981 eV
energy without entropy= -211.2457508164 energy(sigma->0) = -211.22947814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.982 0.960 9.999 11.940
2 0.991 2.074 0.024 3.090
3 0.970 2.154 0.023 3.148
4 0.966 2.138 0.022 3.126
5 0.681 1.527 0.041 2.250
6 0.679 1.518 0.039 2.236
7 0.666 1.426 0.026 2.118
8 0.672 1.502 0.027 2.201
9 0.672 1.500 0.027 2.198
10 0.670 1.481 0.037 2.188
11 0.671 1.482 0.036 2.189
12 0.672 1.485 0.036 2.193
13 0.671 1.488 0.035 2.194
14 0.172 0.002 0.000 0.174
15 0.172 0.002 0.000 0.174
16 0.169 0.002 0.000 0.172
17 0.169 0.002 0.000 0.171
18 0.174 0.002 0.000 0.176
19 0.170 0.002 0.000 0.172
20 0.158 0.006 0.000 0.164
21 0.150 0.005 0.000 0.155
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 0.166 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 0.166 0.002 0.000 0.168
30 0.166 0.002 0.000 0.168
31 0.165 0.002 0.000 0.167
32 0.166 0.002 0.000 0.168
33 0.166 0.002 0.000 0.168
34 0.166 0.002 0.000 0.168
35 0.168 0.002 0.000 0.170
36 0.165 0.002 0.000 0.168
37 0.166 0.002 0.000 0.169
38 0.166 0.002 0.000 0.168
39 0.165 0.002 0.000 0.168
40 0.166 0.002 0.000 0.168
41 1.267 2.918 0.015 4.200
--------------------------------------------------
tot 15.71 23.72 10.39 49.82
total amount of memory used by VASP MPI-rank0 240756. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5285. 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): 55.376
User time (sec): 47.479
System time (sec): 7.897
Elapsed time (sec): 55.732
Maximum memory used (kb): 813048.
Average memory used (kb): N/A
Minor page faults: 256673
Major page faults: 0
Voluntary context switches: 4639