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 2024.03.31 21:40:21
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 = 200
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 = 1.11 0.77 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 = 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 = 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
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 0.331 0.529 0.489- 11 1.65 12 1.67 4 1.86 3 1.88
2 0.524 0.500 0.435- 14 1.65 13 1.66 7 1.88 8 1.89
3 0.312 0.638 0.434- 15 1.10 17 1.10 16 1.10 1 1.88
4 0.276 0.438 0.461- 18 1.10 20 1.10 19 1.10 1 1.86
5 0.363 0.598 0.650- 23 1.10 22 1.10 21 1.11 11 1.42
6 0.416 0.214 0.413- 24 1.10 26 1.10 25 1.10 31 1.10
7 0.582 0.579 0.388- 27 1.10 29 1.10 28 1.10 2 1.88
8 0.445 0.545 0.412- 30 1.11 32 1.11 12 1.42 2 1.89
9 0.579 0.524 0.599- 35 1.10 34 1.10 33 1.10 13 1.42
10 0.574 0.339 0.395- 37 1.10 38 1.10 36 1.10 14 1.42
11 0.328 0.538 0.599- 5 1.42 1 1.65
12 0.399 0.494 0.455- 8 1.42 1 1.67
13 0.534 0.486 0.543- 9 1.42 2 1.66
14 0.527 0.403 0.384- 10 1.42 2 1.65
15 0.266 0.659 0.451- 3 1.10
16 0.315 0.633 0.360- 3 1.10
17 0.343 0.692 0.454- 3 1.10
18 0.230 0.454 0.483- 4 1.10
19 0.290 0.375 0.494- 4 1.10
20 0.275 0.425 0.389- 4 1.10
21 0.357 0.668 0.629- 5 1.11
22 0.412 0.581 0.647- 5 1.10
23 0.349 0.592 0.720- 5 1.10
24 0.434 0.267 0.370- 6 1.10
25 0.384 0.172 0.375- 6 1.10
26 0.393 0.245 0.469- 6 1.10
27 0.574 0.591 0.317- 7 1.10
28 0.629 0.552 0.394- 7 1.10
29 0.581 0.644 0.422- 7 1.10
30 0.444 0.616 0.431- 8 1.11
31 0.454 0.173 0.438- 6 1.10
32 0.438 0.543 0.339- 8 1.11
33 0.572 0.596 0.609- 9 1.10
34 0.625 0.514 0.573- 9 1.10
35 0.576 0.491 0.665- 9 1.10
36 0.616 0.361 0.362- 10 1.10
37 0.559 0.276 0.363- 10 1.10
38 0.583 0.326 0.466- 10 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 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
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.330634850 0.528567410 0.488681630
0.524043740 0.500340770 0.434772870
0.312311320 0.637776350 0.433597190
0.276324710 0.437548810 0.460885360
0.363475870 0.597664640 0.650184630
0.416223570 0.214012200 0.412795620
0.582286800 0.579124880 0.388218200
0.445112080 0.544932080 0.411766280
0.579125950 0.523944260 0.599355030
0.574103810 0.338765930 0.394773850
0.327770150 0.537758900 0.598502900
0.399050520 0.494257730 0.455219130
0.534081020 0.485871440 0.543231260
0.526742040 0.402610520 0.384001560
0.265895930 0.658701580 0.451317410
0.314632810 0.632628530 0.360438050
0.343235770 0.691835060 0.453824220
0.229947430 0.453657950 0.482961360
0.290277910 0.375313220 0.493866330
0.275394170 0.425290970 0.388583380
0.357186170 0.667683610 0.629073930
0.412264430 0.580751140 0.646588920
0.348682670 0.592131640 0.720037270
0.434389910 0.266586870 0.369535600
0.384205960 0.172196540 0.375417820
0.392796140 0.245239920 0.469282790
0.573681990 0.590818730 0.316892370
0.628654040 0.552232650 0.394334500
0.581402900 0.644138790 0.422217430
0.443517310 0.616270880 0.430769730
0.453635220 0.172536790 0.437768700
0.438229840 0.542922260 0.338560100
0.571775440 0.596113370 0.608932210
0.625423040 0.513931510 0.572849850
0.576199440 0.491176030 0.664824220
0.616453230 0.361064490 0.362065140
0.559401730 0.276127260 0.363355490
0.583496470 0.325713430 0.465837670
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
----------------------------------------------------------------------------------------
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)
0.045454545 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
0.045454545 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= 66
number of dos NEDOS = 301 number of ions NIONS = 38
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 691200
max r-space proj IRMAX = 1588 max aug-charges IRDMAX= 4868
dimension x,y,z NGX = 108 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 216 NGYF= 160 NGZF= 160
support grid NGXF= 216 NGYF= 160 NGZF= 160
ions per type = 2 8 4 24
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 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. 35.88 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
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= -0.111E-25a.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 = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 130.26 879.06
Fermi-wavevector in a.u.,A,eV,Ry = 0.427268 0.807420 2.483855 0.182558
Thomas-Fermi vector in A = 1.393812
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 22
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 : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 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
22.000000000 15.000000000 15.000000000 0.045454545 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)
0.33063485 0.52856741 0.48868163
0.52404374 0.50034077 0.43477287
0.31231132 0.63777635 0.43359719
0.27632471 0.43754881 0.46088536
0.36347587 0.59766464 0.65018463
0.41622357 0.21401220 0.41279562
0.58228680 0.57912488 0.38821820
0.44511208 0.54493208 0.41176628
0.57912595 0.52394426 0.59935503
0.57410381 0.33876593 0.39477385
0.32777015 0.53775890 0.59850290
0.39905052 0.49425773 0.45521913
0.53408102 0.48587144 0.54323126
0.52674204 0.40261052 0.38400156
0.26589593 0.65870158 0.45131741
0.31463281 0.63262853 0.36043805
0.34323577 0.69183506 0.45382422
0.22994743 0.45365795 0.48296136
0.29027791 0.37531322 0.49386633
0.27539417 0.42529097 0.38858338
0.35718617 0.66768361 0.62907393
0.41226443 0.58075114 0.64658892
0.34868267 0.59213164 0.72003727
0.43438991 0.26658687 0.36953560
0.38420596 0.17219654 0.37541782
0.39279614 0.24523992 0.46928279
0.57368199 0.59081873 0.31689237
0.62865404 0.55223265 0.39433450
0.58140290 0.64413879 0.42221743
0.44351731 0.61627088 0.43076973
0.45363522 0.17253679 0.43776870
0.43822984 0.54292226 0.33856010
0.57177544 0.59611337 0.60893221
0.62542304 0.51393151 0.57284985
0.57619944 0.49117603 0.66482422
0.61645323 0.36106449 0.36206514
0.55940173 0.27612726 0.36335549
0.58349647 0.32571343 0.46583767
position of ions in cartesian coordinates (Angst):
7.27396670 7.92851115 7.33022445
11.52896228 7.50511155 6.52159305
6.87084904 9.56664525 6.50395785
6.07914362 6.56323215 6.91328040
7.99646914 8.96496960 9.75276945
9.15691854 3.21018300 6.19193430
12.81030960 8.68687320 5.82327300
9.79246576 8.17398120 6.17649420
12.74077090 7.85916390 8.99032545
12.63028382 5.08148895 5.92160775
7.21094330 8.06638350 8.97754350
8.77911144 7.41386595 6.82828695
11.74978244 7.28807160 8.14846890
11.58832488 6.03915780 5.76002340
5.84971046 9.88052370 6.76976115
6.92192182 9.48942795 5.40657075
7.55118694 10.37752590 6.80736330
5.05884346 6.80486925 7.24442040
6.38611402 5.62969830 7.40799495
6.05867174 6.37936455 5.82875070
7.85809574 10.01525415 9.43610895
9.06981746 8.71126710 9.69883380
7.67101874 8.88197460 10.80055905
9.55657802 3.99880305 5.54303400
8.45253112 2.58294810 5.63126730
8.64151508 3.67859880 7.03924185
12.62100378 8.86228095 4.75338555
13.83038888 8.28348975 5.91501750
12.79086380 9.66208185 6.33326145
9.75738082 9.24406320 6.46154595
9.97997484 2.58805185 6.56653050
9.64105648 8.14383390 5.07840150
12.57905968 8.94170055 9.13398315
13.75930688 7.70897265 8.59274775
12.67638768 7.36764045 9.97236330
13.56197106 5.41596735 5.43097710
12.30683806 4.14190890 5.45033235
12.83692234 4.88570145 6.98756505
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 89971
maximum and minimum number of plane-waves per node : 89971 89971
maximum number of plane-waves: 89971
maximum index in each direction:
IXMAX= 35 IYMAX= 24 IZMAX= 24
IXMIN= -35 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 144 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 292522. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3482. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 116. kBytes
wavefun : 31752. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 71 NGY = 49 NGZ = 49
(NGX =216 NGY =160 NGZ =160)
gives a total of 170471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1498
Maximum index for augmentation-charges 1510 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6438568E+03 (-0.2085663E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -8952.85442985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.72355182
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.04688622
eigenvalues EBANDS = -589.68302758
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.85677798 eV
energy without entropy = 643.80989176 energy(sigma->0) = 643.84114924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5622255E+03 (-0.5218810E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -8952.85442985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.72355182
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.02990050
eigenvalues EBANDS = -1151.89150595
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.63131389 eV
energy without entropy = 81.60141339 energy(sigma->0) = 81.62134706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2775329E+03 (-0.2763244E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -8952.85442985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.72355182
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1429.40606414
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.90154818 eV
energy without entropy = -195.91314480 energy(sigma->0) = -195.90541372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3013493E+02 (-0.3004329E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -8952.85442985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.72355182
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.01161127
eigenvalues EBANDS = -1459.54101170
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.03648109 eV
energy without entropy = -226.04809236 energy(sigma->0) = -226.04035151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7284817E+00 (-0.7278863E+00)
number of electron 87.9999983 magnetization
augmentation part 4.1866476 magnetization
Broyden mixing:
rms(total) = 0.27050E+01 rms(broyden)= 0.27029E+01
rms(prec ) = 0.29094E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -8952.85442985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.72355182
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.01161341
eigenvalues EBANDS = -1460.26949553
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.76496278 eV
energy without entropy = -226.77657619 energy(sigma->0) = -226.76883392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2050188E+02 (-0.4860876E+01)
number of electron 87.9999985 magnetization
augmentation part 3.6034740 magnetization
Broyden mixing:
rms(total) = 0.13277E+01 rms(broyden)= 0.13274E+01
rms(prec ) = 0.13946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
1.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9145.62167767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.66574231
PAW double counting = 4171.49252702 -4150.40763447
entropy T*S EENTRO = 0.01436070
eigenvalues EBANDS = -1255.80663030
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.26308273 eV
energy without entropy = -206.27744343 energy(sigma->0) = -206.26786963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2929169E+01 (-0.8058835E+00)
number of electron 87.9999986 magnetization
augmentation part 3.4816205 magnetization
Broyden mixing:
rms(total) = 0.64290E+00 rms(broyden)= 0.64274E+00
rms(prec ) = 0.67464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
1.3649 1.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9243.42435767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.44972182
PAW double counting = 6101.10647021 -6080.43290438
entropy T*S EENTRO = 0.01603642
eigenvalues EBANDS = -1160.44910951
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.33391343 eV
energy without entropy = -203.34994985 energy(sigma->0) = -203.33925890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.8187529E+00 (-0.1061663E+00)
number of electron 87.9999985 magnetization
augmentation part 3.5225532 magnetization
Broyden mixing:
rms(total) = 0.16531E+00 rms(broyden)= 0.16527E+00
rms(prec ) = 0.19235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
2.2883 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9289.15517740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.17958435
PAW double counting = 7157.24605786 -7136.49073845
entropy T*S EENTRO = 0.01423973
eigenvalues EBANDS = -1116.70935631
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.51516054 eV
energy without entropy = -202.52940028 energy(sigma->0) = -202.51990712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1687759E+00 (-0.1955144E-01)
number of electron 87.9999985 magnetization
augmentation part 3.4954874 magnetization
Broyden mixing:
rms(total) = 0.60244E-01 rms(broyden)= 0.60212E-01
rms(prec ) = 0.85773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.2237 1.0823 1.0823 1.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9319.42899391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.64624740
PAW double counting = 7512.25406685 -7491.56393807
entropy T*S EENTRO = 0.01436941
eigenvalues EBANDS = -1087.66836603
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.34638468 eV
energy without entropy = -202.36075410 energy(sigma->0) = -202.35117449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.3410431E-01 (-0.3970187E-02)
number of electron 87.9999985 magnetization
augmentation part 3.4907244 magnetization
Broyden mixing:
rms(total) = 0.36374E-01 rms(broyden)= 0.36364E-01
rms(prec ) = 0.58697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
2.0812 2.0812 1.1209 1.2345 1.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9331.19784582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.88426118
PAW double counting = 7508.44866920 -7487.71454486
entropy T*S EENTRO = 0.01451266
eigenvalues EBANDS = -1076.14756241
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.31228037 eV
energy without entropy = -202.32679304 energy(sigma->0) = -202.31711793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2017868E-01 (-0.1432846E-02)
number of electron 87.9999985 magnetization
augmentation part 3.4942175 magnetization
Broyden mixing:
rms(total) = 0.19032E-01 rms(broyden)= 0.19027E-01
rms(prec ) = 0.37229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
2.6264 2.6264 1.2073 1.0921 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9343.66923273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.06702104
PAW double counting = 7476.81646185 -7456.05386713
entropy T*S EENTRO = 0.01423173
eigenvalues EBANDS = -1063.86694611
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.29210169 eV
energy without entropy = -202.30633342 energy(sigma->0) = -202.29684560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1024117E-01 (-0.1310653E-02)
number of electron 87.9999985 magnetization
augmentation part 3.4902094 magnetization
Broyden mixing:
rms(total) = 0.12893E-01 rms(broyden)= 0.12888E-01
rms(prec ) = 0.23187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
3.2272 2.4665 0.9712 1.3189 1.3189 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9356.74645016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.30333202
PAW double counting = 7470.04082162 -7449.27351356
entropy T*S EENTRO = 0.01392591
eigenvalues EBANDS = -1051.02020603
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28186052 eV
energy without entropy = -202.29578643 energy(sigma->0) = -202.28650249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.6452903E-02 (-0.8763318E-03)
number of electron 87.9999985 magnetization
augmentation part 3.4854900 magnetization
Broyden mixing:
rms(total) = 0.11472E-01 rms(broyden)= 0.11462E-01
rms(prec ) = 0.16632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
4.0390 2.4546 2.0054 1.2135 1.1043 0.9785 1.1315 1.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9364.15353974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.37822238
PAW double counting = 7465.71499081 -7444.94746764
entropy T*S EENTRO = 0.01369907
eigenvalues EBANDS = -1043.69444796
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28831342 eV
energy without entropy = -202.30201248 energy(sigma->0) = -202.29287977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.9152454E-02 (-0.4449400E-03)
number of electron 87.9999985 magnetization
augmentation part 3.4891858 magnetization
Broyden mixing:
rms(total) = 0.73148E-02 rms(broyden)= 0.73088E-02
rms(prec ) = 0.99594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8028
4.8724 2.4964 2.1933 1.2379 1.2379 1.0148 1.0148 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9368.52736177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.36662986
PAW double counting = 7459.43145760 -7438.65112170
entropy T*S EENTRO = 0.01359182
eigenvalues EBANDS = -1039.33089136
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.29746587 eV
energy without entropy = -202.31105770 energy(sigma->0) = -202.30199648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.6242548E-02 (-0.8943645E-04)
number of electron 87.9999985 magnetization
augmentation part 3.4881241 magnetization
Broyden mixing:
rms(total) = 0.41538E-02 rms(broyden)= 0.41528E-02
rms(prec ) = 0.61160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
5.9759 2.7528 2.2911 1.4459 1.2067 1.2067 1.0081 1.0081 1.0320 1.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9370.56944233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.38056144
PAW double counting = 7460.61106042 -7439.83276676
entropy T*S EENTRO = 0.01359453
eigenvalues EBANDS = -1037.30694539
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.30370842 eV
energy without entropy = -202.31730295 energy(sigma->0) = -202.30823993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.7111154E-02 (-0.8485043E-04)
number of electron 87.9999985 magnetization
augmentation part 3.4871171 magnetization
Broyden mixing:
rms(total) = 0.23145E-02 rms(broyden)= 0.23124E-02
rms(prec ) = 0.35939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
6.4137 3.1955 2.3987 1.6033 1.3507 1.3507 1.1154 1.1154 0.9600 0.9991
0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9371.62618181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.37375071
PAW double counting = 7462.03627125 -7441.25735582
entropy T*S EENTRO = 0.01357162
eigenvalues EBANDS = -1036.25110520
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.31081957 eV
energy without entropy = -202.32439120 energy(sigma->0) = -202.31534345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.5367229E-02 (-0.4355675E-04)
number of electron 87.9999985 magnetization
augmentation part 3.4868430 magnetization
Broyden mixing:
rms(total) = 0.19316E-02 rms(broyden)= 0.19312E-02
rms(prec ) = 0.24922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0405
7.2612 3.6654 2.3775 2.3775 1.0103 1.0103 1.2963 1.2963 1.1478 1.1478
0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.09888339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.36862448
PAW double counting = 7464.28878809 -7443.51058856
entropy T*S EENTRO = 0.01353731
eigenvalues EBANDS = -1035.77789440
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.31618680 eV
energy without entropy = -202.32972411 energy(sigma->0) = -202.32069924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2209684E-02 (-0.1653513E-04)
number of electron 87.9999985 magnetization
augmentation part 3.4871786 magnetization
Broyden mixing:
rms(total) = 0.72399E-03 rms(broyden)= 0.72347E-03
rms(prec ) = 0.11404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1016
7.7294 4.2582 2.4272 2.4272 1.4805 1.3995 1.3995 1.0148 1.0148 1.1350
1.1350 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.19633610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.36037888
PAW double counting = 7463.00937029 -7442.23052980
entropy T*S EENTRO = 0.01354181
eigenvalues EBANDS = -1035.67505125
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.31839649 eV
energy without entropy = -202.33193830 energy(sigma->0) = -202.32291042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1057492E-02 (-0.8374114E-05)
number of electron 87.9999985 magnetization
augmentation part 3.4873871 magnetization
Broyden mixing:
rms(total) = 0.82243E-03 rms(broyden)= 0.82189E-03
rms(prec ) = 0.99453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0548
7.8901 4.4746 2.5077 2.5077 1.6115 1.0164 1.0164 1.3196 1.3196 1.1186
1.1186 1.0325 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.22056115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35830711
PAW double counting = 7462.89006520 -7442.11130112
entropy T*S EENTRO = 0.01357037
eigenvalues EBANDS = -1035.64976407
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.31945398 eV
energy without entropy = -202.33302435 energy(sigma->0) = -202.32397744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2623659E-03 (-0.8168744E-06)
number of electron 87.9999985 magnetization
augmentation part 3.4872939 magnetization
Broyden mixing:
rms(total) = 0.52163E-03 rms(broyden)= 0.52157E-03
rms(prec ) = 0.65979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1032
8.1088 4.8851 2.7352 2.6378 1.8418 1.4988 1.2208 1.2208 1.0335 1.0335
1.1226 1.1226 1.1927 0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.25533569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35886097
PAW double counting = 7462.83019369 -7442.05162215
entropy T*S EENTRO = 0.01356267
eigenvalues EBANDS = -1035.61560551
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.31971635 eV
energy without entropy = -202.33327901 energy(sigma->0) = -202.32423723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2917004E-03 (-0.1758929E-05)
number of electron 87.9999985 magnetization
augmentation part 3.4871840 magnetization
Broyden mixing:
rms(total) = 0.27192E-03 rms(broyden)= 0.27144E-03
rms(prec ) = 0.35664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0900
8.1233 5.5438 2.9954 2.5068 2.1886 1.3758 1.3758 1.0907 1.0907 0.9953
0.9953 1.1331 1.1331 0.9274 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.28077483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35882902
PAW double counting = 7462.69119908 -7441.91250044
entropy T*S EENTRO = 0.01355069
eigenvalues EBANDS = -1035.59054124
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.32000805 eV
energy without entropy = -202.33355874 energy(sigma->0) = -202.32452494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.6427503E-04 (-0.1698221E-06)
number of electron 87.9999985 magnetization
augmentation part 3.4871743 magnetization
Broyden mixing:
rms(total) = 0.21913E-03 rms(broyden)= 0.21910E-03
rms(prec ) = 0.28332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1135
8.2960 5.7569 3.2662 2.5790 2.1729 1.2426 1.2426 1.4810 1.4810 1.0192
1.0192 1.3346 1.1089 1.1089 0.9675 0.9675 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.30148405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35920566
PAW double counting = 7462.77053931 -7441.99185434
entropy T*S EENTRO = 0.01355630
eigenvalues EBANDS = -1035.57026487
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.32007232 eV
energy without entropy = -202.33362862 energy(sigma->0) = -202.32459109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8803163E-04 (-0.3118269E-06)
number of electron 87.9999985 magnetization
augmentation part 3.4871802 magnetization
Broyden mixing:
rms(total) = 0.14352E-03 rms(broyden)= 0.14331E-03
rms(prec ) = 0.17568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1388
8.4206 6.1043 3.6764 2.6252 2.3155 2.3155 1.1347 1.1347 1.3508 1.3508
1.0088 1.0088 1.1248 1.1248 1.0015 0.9442 0.9442 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.32283178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35922564
PAW double counting = 7462.64884249 -7441.87020755
entropy T*S EENTRO = 0.01356808
eigenvalues EBANDS = -1035.54898689
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.32016035 eV
energy without entropy = -202.33372843 energy(sigma->0) = -202.32468304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3517758E-04 (-0.9726269E-07)
number of electron 87.9999985 magnetization
augmentation part 3.4871906 magnetization
Broyden mixing:
rms(total) = 0.13499E-03 rms(broyden)= 0.13497E-03
rms(prec ) = 0.15158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1283
8.5249 6.2964 4.0304 2.6960 2.4722 2.1504 1.1686 1.1686 1.0236 1.0236
1.2802 1.2802 1.1031 1.1031 1.1326 1.0794 1.0794 0.9127 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.33573844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35923134
PAW double counting = 7462.69126582 -7441.91255043
entropy T*S EENTRO = 0.01356429
eigenvalues EBANDS = -1035.53619777
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.32019553 eV
energy without entropy = -202.33375982 energy(sigma->0) = -202.32471696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1136623E-04 (-0.4836588E-07)
number of electron 87.9999985 magnetization
augmentation part 3.4871897 magnetization
Broyden mixing:
rms(total) = 0.50836E-04 rms(broyden)= 0.50666E-04
rms(prec ) = 0.65056E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1261
8.6917 6.3412 4.2698 2.5788 2.5788 2.1411 1.1726 1.1726 1.5516 1.5516
1.0206 1.0206 1.1674 1.1674 1.1410 1.1410 0.9771 0.9771 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.33807820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35923202
PAW double counting = 7462.71487583 -7441.93615100
entropy T*S EENTRO = 0.01355831
eigenvalues EBANDS = -1035.53387353
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.32020690 eV
energy without entropy = -202.33376521 energy(sigma->0) = -202.32472633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8256881E-05 (-0.2067639E-07)
number of electron 87.9999985 magnetization
augmentation part 3.4871897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6492.80467909
-Hartree energ DENC = -9372.33920500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35920680
PAW double counting = 7462.71932480 -7441.94063328
entropy T*S EENTRO = 0.01355854
eigenvalues EBANDS = -1035.53269668
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.32021515 eV
energy without entropy = -202.33377370 energy(sigma->0) = -202.32473467
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -92.9927 2 -93.2377 3 -57.6793 4 -57.4732 5 -59.1422
6 -57.3942 7 -57.9028 8 -58.9941 9 -59.4469 10 -59.2534
11 -79.7576 12 -79.7302 13 -80.0369 14 -79.9300 15 -41.4588
16 -41.4791 17 -41.5238 18 -41.2720 19 -41.2252 20 -41.2767
21 -41.4688 22 -41.3664 23 -41.4202 24 -40.8377 25 -40.9729
26 -40.9029 27 -41.6889 28 -41.7334 29 -41.7164 30 -41.6347
31 -40.9876 32 -41.4859 33 -41.7002 34 -41.7341 35 -41.6762
36 -41.5608 37 -41.5198 38 -41.5100
E-fermi : -5.3919 XC(G=0): -0.9062 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9646 2.00000
2 -24.6668 2.00000
3 -24.4974 2.00000
4 -24.2479 2.00000
5 -17.2750 2.00000
6 -17.0190 2.00000
7 -16.6410 2.00000
8 -16.4466 2.00000
9 -16.3485 2.00000
10 -16.3105 2.00000
11 -16.0941 2.00000
12 -15.8974 2.00000
13 -12.5820 2.00000
14 -12.3536 2.00000
15 -11.5200 2.00000
16 -11.3400 2.00000
17 -10.8073 2.00000
18 -10.6297 2.00000
19 -10.5627 2.00000
20 -10.3446 2.00000
21 -10.3157 2.00000
22 -10.2631 2.00000
23 -10.0846 2.00000
24 -9.7659 2.00000
25 -9.5925 2.00000
26 -9.4406 2.00000
27 -9.3655 2.00000
28 -9.1985 2.00000
29 -8.9976 2.00000
30 -8.9344 2.00000
31 -8.7566 2.00000
32 -8.7359 2.00000
33 -8.6524 2.00000
34 -8.6064 2.00000
35 -8.3129 2.00000
36 -7.3900 2.00000
37 -7.0378 2.00000
38 -6.7843 2.00000
39 -6.6299 2.00000
40 -6.4299 2.00000
41 -6.3330 2.00000
42 -6.1841 2.00000
43 -5.8476 2.00588
44 -5.5577 1.99412
45 -0.6190 -0.00000
46 -0.2820 -0.00000
47 -0.0480 0.00000
48 0.0772 0.00000
49 0.1793 0.00000
50 0.3247 0.00000
51 0.3995 0.00000
52 0.4322 0.00000
53 0.5426 0.00000
54 0.5821 0.00000
55 0.7419 0.00000
56 0.7500 0.00000
57 0.7929 0.00000
58 0.8276 0.00000
59 0.8932 0.00000
60 0.9535 0.00000
61 0.9771 0.00000
62 1.0184 0.00000
63 1.0543 0.00000
64 1.0721 0.00000
65 1.1147 0.00000
66 1.2411 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
19.551 27.284 -0.002 0.007 0.007 -0.004 0.014 0.014
27.284 38.080 -0.003 0.010 0.010 -0.006 0.019 0.020
-0.002 -0.003 4.341 0.001 -0.001 8.098 0.001 -0.002
0.007 0.010 0.001 4.345 -0.001 0.001 8.105 -0.002
0.007 0.010 -0.001 -0.001 4.344 -0.002 -0.002 8.103
-0.004 -0.006 8.098 0.001 -0.002 15.116 0.002 -0.004
0.014 0.019 0.001 8.105 -0.002 0.002 15.129 -0.003
0.014 0.020 -0.002 -0.002 8.103 -0.004 -0.003 15.126
total augmentation occupancy for first ion, spin component: 1
10.100 -4.987 -0.313 0.994 1.041 0.139 -0.422 -0.448
-4.987 2.643 0.233 -0.733 -0.788 -0.097 0.288 0.310
-0.313 0.233 4.309 0.159 -0.197 -1.168 -0.083 0.132
0.994 -0.733 0.159 5.304 -0.372 -0.083 -1.700 0.184
1.041 -0.788 -0.197 -0.372 4.833 0.132 0.184 -1.488
0.139 -0.097 -1.168 -0.083 0.132 0.333 0.037 -0.062
-0.422 0.288 -0.083 -1.700 0.184 0.037 0.567 -0.080
-0.448 0.310 0.132 0.184 -1.488 -0.062 -0.080 0.480
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald 1464.75520 2827.91704 2200.12999 -189.02154 623.54360 -181.65941
Hartree 2358.10994 3849.83276 3164.39732 -199.97669 504.47746 -206.04202
E(xc) -341.17330 -341.43418 -341.13330 0.11510 0.25781 0.09706
Local -4704.91171 -7569.51395 -6235.84689 391.81327 -1112.71140 392.91752
n-local -127.09213 -128.54039 -130.42296 2.04271 1.64515 2.12514
augment 16.07097 16.83978 16.68547 -0.64130 -0.75157 -0.59856
Kinetic 1323.64315 1334.01052 1315.55883 -4.04957 -16.42045 -6.66417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6915777 -4.9821214 -4.7252403 0.2819836 0.0405899 0.1755551
in kB -1.5185332 -1.6125741 -1.5294289 0.0912702 0.0131378 0.0568223
external PRESSURE = -1.5535121 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 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
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.153E+03 -.137E+02 0.403E+02 -.155E+03 0.144E+02 -.421E+02 0.225E+01 -.904E+00 0.158E+01 0.190E-03 -.196E-03 -.195E-04
-.632E+02 -.759E+02 0.632E+02 0.632E+02 0.785E+02 -.647E+02 -.987E-01 -.259E+01 0.146E+01 -.818E-04 -.857E-04 0.306E-03
0.118E+03 -.133E+03 0.739E+02 -.118E+03 0.130E+03 -.725E+02 -.692E+00 0.294E+01 -.133E+01 0.351E-05 -.158E-03 0.300E-04
0.169E+03 0.885E+02 0.349E+02 -.167E+03 -.866E+02 -.342E+02 -.179E+01 -.185E+01 -.698E+00 0.288E-04 0.804E-05 0.510E-04
-.186E+02 -.127E+03 -.193E+03 0.221E+02 0.131E+03 0.197E+03 -.354E+01 -.366E+01 -.371E+01 0.913E-04 -.212E-05 0.936E-04
0.357E+02 0.108E+03 0.175E+02 -.357E+02 -.107E+03 -.176E+02 -.242E-01 -.484E+00 0.114E+00 0.166E-04 0.178E-03 -.363E-04
-.139E+03 -.114E+03 0.867E+02 0.137E+03 0.112E+03 -.855E+02 0.218E+01 0.193E+01 -.115E+01 -.145E-04 -.110E-03 0.884E-04
-.470E+02 -.124E+03 0.133E+03 0.541E+02 0.126E+03 -.135E+03 -.698E+01 -.157E+01 0.196E+01 -.243E-03 -.368E-03 0.276E-03
-.183E+03 -.661E+02 -.181E+03 0.187E+03 0.685E+02 0.185E+03 -.438E+01 -.240E+01 -.414E+01 -.220E-03 -.183E-03 -.126E-03
-.185E+03 0.180E+03 0.396E+02 0.189E+03 -.184E+03 -.388E+02 -.441E+01 0.470E+01 -.704E+00 0.100E-03 -.482E-04 0.985E-04
0.223E+03 0.646E+02 -.196E+03 -.246E+03 -.875E+02 0.207E+03 0.230E+02 0.230E+02 -.110E+02 0.880E-04 -.123E-03 0.749E-04
0.815E+02 0.129E+03 0.271E+02 -.813E+02 -.161E+03 -.189E+02 -.301E+00 0.320E+02 -.808E+01 0.405E-04 -.207E-03 0.158E-03
-.390E+02 0.716E+02 -.179E+03 0.148E+02 -.924E+02 0.188E+03 0.242E+02 0.208E+02 -.899E+01 -.160E-03 -.213E-03 -.330E-04
-.129E+01 0.112E+03 0.198E+03 -.269E+02 -.116E+03 -.217E+03 0.282E+02 0.308E+01 0.194E+02 -.865E-04 0.800E-04 0.197E-03
0.783E+02 -.407E+02 -.122E+01 -.833E+02 0.423E+02 0.249E+01 0.498E+01 -.156E+01 -.128E+01 -.427E-04 -.303E-04 0.147E-04
0.234E+02 -.218E+02 0.758E+02 -.232E+02 0.214E+02 -.811E+02 -.233E+00 0.332E+00 0.534E+01 -.439E-05 -.325E-04 -.449E-04
-.117E+02 -.757E+02 -.178E+01 0.150E+02 0.797E+02 0.322E+01 -.327E+01 -.397E+01 -.144E+01 0.235E-04 -.120E-04 0.228E-04
0.873E+02 0.298E+01 -.120E+02 -.923E+02 -.185E+01 0.136E+02 0.501E+01 -.114E+01 -.163E+01 -.102E-04 -.258E-05 0.979E-05
0.208E+02 0.696E+02 -.238E+02 -.194E+02 -.742E+02 0.262E+02 -.149E+01 0.459E+01 -.242E+01 0.672E-05 0.130E-04 0.200E-04
0.368E+02 0.256E+02 0.677E+02 -.369E+02 -.265E+02 -.730E+02 0.110E+00 0.954E+00 0.530E+01 -.542E-05 -.157E-05 -.753E-05
0.118E+02 -.824E+02 -.157E+02 -.125E+02 0.876E+02 0.142E+02 0.688E+00 -.523E+01 0.151E+01 0.104E-04 -.157E-04 0.286E-04
-.543E+02 -.725E+01 -.389E+02 0.597E+02 0.594E+01 0.386E+02 -.541E+01 0.131E+01 0.243E+00 0.392E-05 -.184E-04 0.991E-05
0.225E+02 -.975E+01 -.866E+02 -.242E+02 0.932E+01 0.920E+02 0.167E+01 0.433E+00 -.537E+01 0.114E-04 -.388E-05 -.791E-06
-.586E+01 -.421E+01 0.441E+02 0.788E+01 0.824E+01 -.473E+02 -.202E+01 -.404E+01 0.324E+01 -.160E-05 0.304E-04 -.172E-04
0.421E+02 0.481E+02 0.332E+02 -.457E+02 -.512E+02 -.360E+02 0.352E+01 0.312E+01 0.280E+01 -.277E-05 0.359E-04 -.365E-04
0.342E+02 0.837E+01 -.421E+02 -.368E+02 -.599E+01 0.463E+02 0.257E+01 -.239E+01 -.424E+01 0.497E-05 0.444E-04 0.231E-04
-.176E+02 -.309E+02 0.760E+02 0.168E+02 0.318E+02 -.813E+02 0.884E+00 -.874E+00 0.524E+01 -.152E-04 -.743E-05 -.647E-04
-.868E+02 -.364E+00 0.124E+02 0.918E+02 -.155E+01 -.120E+02 -.498E+01 0.192E+01 -.414E+00 0.647E-04 -.477E-04 0.254E-04
-.279E+02 -.768E+02 -.105E+02 0.279E+02 0.816E+02 0.130E+02 0.577E-01 -.477E+01 -.245E+01 0.713E-06 0.310E-04 0.513E-04
-.621E+01 -.874E+02 0.476E+01 0.607E+01 0.926E+02 -.341E+01 0.161E+00 -.521E+01 -.134E+01 -.127E-04 -.450E-04 0.261E-04
-.348E+02 0.538E+02 -.176E+02 0.389E+02 -.568E+02 0.195E+02 -.409E+01 0.308E+01 -.187E+01 0.634E-05 0.414E-04 0.934E-05
0.101E+02 -.164E+02 0.927E+02 -.109E+02 0.163E+02 -.981E+02 0.750E+00 0.178E+00 0.534E+01 -.165E-04 -.373E-04 0.136E-04
-.210E+02 -.741E+02 -.378E+02 0.202E+02 0.795E+02 0.385E+02 0.794E+00 -.543E+01 -.766E+00 -.211E-04 0.131E-04 0.121E-04
-.910E+02 0.617E+00 -.804E+01 0.962E+02 -.136E+01 0.610E+01 -.513E+01 0.747E+00 0.194E+01 0.991E-05 -.268E-04 -.125E-04
-.239E+02 0.226E+02 -.830E+02 0.236E+02 -.251E+02 0.881E+02 0.336E+00 0.253E+01 -.505E+01 -.299E-04 -.410E-04 0.137E-04
-.833E+02 0.838E+01 0.390E+02 0.880E+02 -.677E+01 -.415E+02 -.465E+01 -.162E+01 0.247E+01 0.187E-04 0.100E-04 0.570E-05
-.112E+02 0.770E+02 0.364E+02 0.954E+01 -.819E+02 -.388E+02 0.167E+01 0.484E+01 0.241E+01 -.108E-04 0.417E-05 -.868E-05
-.449E+02 0.466E+02 -.550E+02 0.459E+02 -.476E+02 0.604E+02 -.102E+01 0.103E+01 -.539E+01 0.228E-06 0.182E-04 0.486E-04
-----------------------------------------------------------------------------------------------
-.485E+02 -.638E+02 0.132E+02 -.107E-12 0.284E-13 0.711E-13 0.485E+02 0.638E+02 -.132E+02 -.259E-03 -.151E-02 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.27397 7.92851 7.33022 0.147975 -0.124207 -0.265392
11.52896 7.50511 6.52159 -0.047237 0.054413 -0.022417
6.87085 9.56665 6.50396 -0.045277 0.039391 0.028811
6.07914 6.56323 6.91328 -0.023272 0.007378 0.031330
7.99647 8.96497 9.75277 -0.010935 -0.012997 0.041633
9.15692 3.21018 6.19193 -0.005002 -0.004900 -0.001772
12.81031 8.68687 5.82327 -0.000081 -0.018081 0.020080
9.79247 8.17398 6.17649 0.106963 -0.006669 -0.070831
12.74077 7.85916 8.99033 0.000611 -0.001740 -0.004094
12.63028 5.08149 5.92161 0.001676 0.019180 0.004034
7.21094 8.06638 8.97754 -0.004860 0.066545 0.100895
8.77911 7.41387 6.82829 -0.154272 -0.004601 0.116930
11.74978 7.28807 8.14847 0.008899 -0.012250 0.025288
11.58832 6.03916 5.76002 -0.004028 -0.024930 -0.001957
5.84971 9.88052 6.76976 -0.002422 0.005755 -0.003418
6.92192 9.48943 5.40657 0.007517 -0.023115 0.018196
7.55119 10.37753 6.80736 -0.002375 -0.007198 0.003277
5.05884 6.80487 7.24442 -0.011784 -0.007393 0.006049
6.38611 5.62970 7.40799 -0.000548 0.003721 -0.001843
6.05867 6.37936 5.82875 -0.000054 0.009871 0.008481
7.85810 10.01525 9.43611 0.010591 -0.021204 -0.020891
9.06982 8.71127 9.69883 -0.014079 -0.003251 -0.020904
7.67102 8.88197 10.80056 0.015925 -0.003477 -0.000279
9.55658 3.99880 5.54303 0.001692 0.003631 0.005104
8.45253 2.58295 5.63127 -0.003709 0.000372 -0.003101
8.64152 3.67860 7.03924 -0.003217 -0.004105 0.004919
12.62100 8.86228 4.75339 0.004899 0.002579 -0.003750
13.83039 8.28349 5.91502 0.014096 0.004559 -0.004717
12.79086 9.66208 6.33326 0.006923 0.006682 0.003552
9.75738 9.24406 6.46155 0.015480 0.007553 0.007974
9.97997 2.58805 6.56653 -0.000737 -0.002905 0.000190
9.64106 8.14383 5.07840 -0.024753 0.038035 -0.011405
12.57906 8.94170 9.13398 -0.002314 0.009215 -0.001777
13.75931 7.70897 8.59275 0.010928 0.004349 0.002731
12.67639 7.36764 9.97236 0.003878 0.001241 0.002609
13.56197 5.41597 5.43098 0.003098 -0.008523 0.004324
12.30684 4.14191 5.45033 0.002023 0.006486 0.001394
12.83692 4.88570 6.98757 -0.002219 0.000590 0.000747
-----------------------------------------------------------------------------------
total drift: -0.014503 0.007707 0.004757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -202.3202151532 eV
energy without entropy= -202.3337736969 energy(sigma->0) = -202.32473467
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.674 0.966 0.325 1.965
2 0.676 0.969 0.326 1.971
3 0.670 1.503 0.017 2.190
4 0.671 1.507 0.017 2.195
5 0.666 1.449 0.041 2.155
6 0.672 1.517 0.021 2.210
7 0.670 1.504 0.017 2.191
8 0.664 1.432 0.036 2.133
9 0.666 1.448 0.041 2.155
10 0.666 1.449 0.040 2.156
11 1.240 2.934 0.012 4.186
12 1.238 2.931 0.012 4.181
13 1.236 2.940 0.012 4.188
14 1.240 2.934 0.012 4.186
15 0.161 0.002 0.000 0.164
16 0.161 0.002 0.000 0.164
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.161 0.002 0.000 0.163
20 0.162 0.002 0.000 0.164
21 0.167 0.002 0.000 0.169
22 0.166 0.002 0.000 0.168
23 0.167 0.002 0.000 0.169
24 0.163 0.002 0.000 0.166
25 0.164 0.002 0.000 0.166
26 0.164 0.002 0.000 0.166
27 0.161 0.002 0.000 0.164
28 0.161 0.002 0.000 0.164
29 0.162 0.002 0.000 0.164
30 0.165 0.002 0.000 0.167
31 0.164 0.002 0.000 0.166
32 0.164 0.002 0.000 0.166
33 0.167 0.002 0.000 0.169
34 0.167 0.002 0.000 0.169
35 0.167 0.002 0.000 0.169
36 0.167 0.002 0.000 0.169
37 0.167 0.002 0.000 0.169
38 0.166 0.002 0.000 0.168
--------------------------------------------------
tot 15.59 25.53 0.93 42.05
total amount of memory used by VASP MPI-rank0 292522. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3482. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 116. kBytes
wavefun : 31752. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 48.506
User time (sec): 39.769
System time (sec): 8.737
Elapsed time (sec): 49.285
Maximum memory used (kb): 900704.
Average memory used (kb): N/A
Minor page faults: 243122
Major page faults: 0
Voluntary context switches: 5827