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 2025.09.01 13:24:07
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 1.11 0.73 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.371 0.373 0.341- 3 1.62 9 1.63 7 1.64 8 1.65
2 0.451 0.526 0.499- 3 1.62 5 1.63 6 1.63 4 1.65
3 0.415 0.423 0.435- 2 1.62 1 1.62
4 0.360 0.626 0.478- 10 1.41 2 1.65
5 0.451 0.490 0.603- 11 1.43 2 1.63
6 0.578 0.569 0.481- 12 1.43 2 1.63
7 0.424 0.456 0.265- 13 1.43 1 1.64
8 0.413 0.244 0.328- 14 1.42 1 1.65
9 0.235 0.364 0.335- 15 1.43 1 1.63
10 0.358 0.729 0.523- 17 1.10 18 1.10 16 1.14 4 1.41
11 0.361 0.437 0.649- 21 1.10 19 1.10 20 1.10 5 1.43
12 0.619 0.615 0.400- 22 1.10 23 1.11 24 1.11 6 1.43
13 0.403 0.443 0.172- 26 1.10 25 1.10 27 1.10 7 1.43
14 0.526 0.211 0.335- 28 1.10 30 1.10 29 1.10 8 1.42
15 0.160 0.457 0.343- 33 1.10 31 1.11 32 1.11 9 1.43
16 0.271 0.755 0.542- 10 1.14
17 0.406 0.727 0.586- 10 1.10
18 0.387 0.795 0.478- 10 1.10
19 0.377 0.347 0.654- 11 1.10
20 0.355 0.473 0.716- 11 1.10
21 0.281 0.450 0.614- 11 1.10
22 0.710 0.604 0.397- 12 1.10
23 0.582 0.573 0.341- 12 1.11
24 0.600 0.705 0.396- 12 1.11
25 0.476 0.473 0.134- 13 1.10
26 0.389 0.355 0.154- 13 1.10
27 0.330 0.492 0.151- 13 1.10
28 0.555 0.182 0.269- 14 1.10
29 0.580 0.281 0.357- 14 1.10
30 0.533 0.142 0.383- 14 1.10
31 0.176 0.505 0.405- 15 1.11
32 0.167 0.514 0.286- 15 1.11
33 0.074 0.424 0.345- 15 1.10
34 0.236 0.949 0.518- 36 1.03
35 0.218 0.922 0.626- 36 1.05
36 0.275 0.915 0.573- 34 1.03 35 1.05
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 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 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 .
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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
position of ions in fractional coordinates (direct lattice)
0.370892620 0.373141600 0.341029810
0.451123070 0.526096220 0.498528720
0.414976360 0.422709880 0.435421050
0.359829180 0.625709070 0.477852780
0.451196080 0.490203920 0.603115410
0.578337750 0.568647330 0.481426740
0.424087750 0.455730420 0.264645340
0.412930590 0.243683150 0.327936480
0.235433590 0.364253130 0.334561140
0.358331390 0.728918600 0.523042960
0.361395170 0.437137640 0.648690700
0.618745710 0.614979190 0.399660710
0.403298610 0.442840790 0.171619370
0.526412110 0.211000230 0.334642830
0.160417580 0.456608850 0.343252790
0.270520640 0.755411110 0.541860620
0.405588300 0.727348650 0.585688530
0.386518290 0.795480300 0.477912000
0.377459930 0.346782300 0.654216860
0.355247320 0.473117660 0.716297780
0.281172210 0.449711630 0.614074660
0.710045490 0.604257890 0.397254590
0.581683160 0.573369650 0.341003460
0.600200750 0.705184810 0.395548880
0.476121220 0.473363460 0.134045460
0.389086040 0.354921060 0.153879840
0.329640970 0.491787530 0.151454960
0.554841210 0.182486990 0.268690030
0.579794930 0.280533770 0.357159760
0.532725910 0.142103080 0.382918170
0.175890740 0.504815840 0.404936560
0.167323370 0.514463550 0.285994220
0.074374500 0.424261350 0.345268470
0.235742300 0.948596970 0.518432790
0.218198140 0.922349920 0.626109650
0.274833100 0.915122020 0.572999380
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.041666667 0.041666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.041667 0.041667 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 68
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 120 NGYF= 120 NGZF= 160
ions per type = 2 7 6 20 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 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. 19.57 19.57 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= -0.329E-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 = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 99.0000 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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 60.00 404.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.585871 1.107136 4.670129 0.343245
Thomas-Fermi vector in A = 1.632131
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 18
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04166667 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.04166667 0.04166667 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.37089262 0.37314160 0.34102981
0.45112307 0.52609622 0.49852872
0.41497636 0.42270988 0.43542105
0.35982918 0.62570907 0.47785278
0.45119608 0.49020392 0.60311541
0.57833775 0.56864733 0.48142674
0.42408775 0.45573042 0.26464534
0.41293059 0.24368315 0.32793648
0.23543359 0.36425313 0.33456114
0.35833139 0.72891860 0.52304296
0.36139517 0.43713764 0.64869070
0.61874571 0.61497919 0.39966071
0.40329861 0.44284079 0.17161937
0.52641211 0.21100023 0.33464283
0.16041758 0.45660885 0.34325279
0.27052064 0.75541111 0.54186062
0.40558830 0.72734865 0.58568853
0.38651829 0.79548030 0.47791200
0.37745993 0.34678230 0.65421686
0.35524732 0.47311766 0.71629778
0.28117221 0.44971163 0.61407466
0.71004549 0.60425789 0.39725459
0.58168316 0.57336965 0.34100346
0.60020075 0.70518481 0.39554888
0.47612122 0.47336346 0.13404546
0.38908604 0.35492106 0.15387984
0.32964097 0.49178753 0.15145496
0.55484121 0.18248699 0.26869003
0.57979493 0.28053377 0.35715976
0.53272591 0.14210308 0.38291817
0.17589074 0.50481584 0.40493656
0.16732337 0.51446355 0.28599422
0.07437450 0.42426135 0.34526847
0.23574230 0.94859697 0.51843279
0.21819814 0.92234992 0.62610965
0.27483310 0.91512202 0.57299938
position of ions in cartesian coordinates (Angst):
4.45071144 4.47769920 5.11544715
5.41347684 6.31315464 7.47793080
4.97971632 5.07251856 6.53131575
4.31795016 7.50850884 7.16779170
5.41435296 5.88244704 9.04673115
6.94005300 6.82376796 7.22140110
5.08905300 5.46876504 3.96968010
4.95516708 2.92419780 4.91904720
2.82520308 4.37103756 5.01841710
4.29997668 8.74702320 7.84564440
4.33674204 5.24565168 9.73036050
7.42494852 7.37975028 5.99491065
4.83958332 5.31408948 2.57429055
6.31694532 2.53200276 5.01964245
1.92501096 5.47930620 5.14879185
3.24624768 9.06493332 8.12790930
4.86705960 8.72818380 8.78532795
4.63821948 9.54576360 7.16868000
4.52951916 4.16138760 9.81325290
4.26296784 5.67741192 10.74446670
3.37406652 5.39653956 9.21111990
8.52054588 7.25109468 5.95881885
6.98019792 6.88043580 5.11505190
7.20240900 8.46221772 5.93323320
5.71345464 5.68036152 2.01068190
4.66903248 4.25905272 2.30819760
3.95569164 5.90145036 2.27182440
6.65809452 2.18984388 4.03035045
6.95753916 3.36640524 5.35739640
6.39271092 1.70523696 5.74377255
2.11068888 6.05779008 6.07404840
2.00788044 6.17356260 4.28991330
0.89249400 5.09113620 5.17902705
2.82890760 11.38316364 7.77649185
2.61837768 11.06819904 9.39164475
3.29799720 10.98146424 8.59499070
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 24
IXMIN= -20 IYMIN= -20 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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 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 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 49
(NGX =120 NGY =120 NGZ =160)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2423
Maximum index for augmentation-charges 1099 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.7903109E+03 (-0.2867488E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -8833.41062511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.86454632
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.01522970
eigenvalues EBANDS = -619.72571799
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.31088205 eV
energy without entropy = 790.29565235 energy(sigma->0) = 790.30580549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7564064E+03 (-0.7155598E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -8833.41062511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.86454632
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.01699757
eigenvalues EBANDS = -1376.13393361
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.90443430 eV
energy without entropy = 33.88743673 energy(sigma->0) = 33.89876844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2388832E+03 (-0.2377667E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -8833.41062511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.86454632
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05061398
eigenvalues EBANDS = -1614.94951018
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.97875381 eV
energy without entropy = -204.92813984 energy(sigma->0) = -204.96188249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1350654E+02 (-0.1344512E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -8833.41062511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.86454632
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641843
eigenvalues EBANDS = -1628.45024674
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.48529483 eV
energy without entropy = -218.42887640 energy(sigma->0) = -218.46648869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3352348E+00 (-0.3350054E+00)
number of electron 99.0000160 magnetization
augmentation part 6.3936625 magnetization
Broyden mixing:
rms(total) = 0.28603E+01 rms(broyden)= 0.28569E+01
rms(prec ) = 0.32063E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -8833.41062511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.86454632
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641863
eigenvalues EBANDS = -1628.78548131
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.82052960 eV
energy without entropy = -218.76411097 energy(sigma->0) = -218.80172339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1725739E+02 (-0.4664366E+01)
number of electron 99.0000136 magnetization
augmentation part 5.5446745 magnetization
Broyden mixing:
rms(total) = 0.14081E+01 rms(broyden)= 0.14077E+01
rms(prec ) = 0.15206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
1.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9043.94678081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.92190193
PAW double counting = 5546.27109645 -5531.20547905
entropy T*S EENTRO = -0.05641834
eigenvalues EBANDS = -1410.30401140
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.56313645 eV
energy without entropy = -201.50671811 energy(sigma->0) = -201.54433034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2399387E+01 (-0.4944206E+00)
number of electron 99.0000133 magnetization
augmentation part 5.4078020 magnetization
Broyden mixing:
rms(total) = 0.62447E+00 rms(broyden)= 0.62433E+00
rms(prec ) = 0.68340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
1.2248 1.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9135.30329708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17529857
PAW double counting = 7872.00036039 -7857.31700919
entropy T*S EENTRO = -0.05641815
eigenvalues EBANDS = -1321.41923921
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.16374990 eV
energy without entropy = -199.10733175 energy(sigma->0) = -199.14494385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6453666E+00 (-0.1187558E+00)
number of electron 99.0000134 magnetization
augmentation part 5.4629016 magnetization
Broyden mixing:
rms(total) = 0.14859E+00 rms(broyden)= 0.14852E+00
rms(prec ) = 0.19435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.2345 1.1807 1.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9181.97677734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81601730
PAW double counting = 9321.69233080 -9306.98738994
entropy T*S EENTRO = -0.05641803
eigenvalues EBANDS = -1276.76270085
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51838331 eV
energy without entropy = -198.46196528 energy(sigma->0) = -198.49957730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1102916E+00 (-0.1702122E-01)
number of electron 99.0000134 magnetization
augmentation part 5.4265610 magnetization
Broyden mixing:
rms(total) = 0.64739E-01 rms(broyden)= 0.64696E-01
rms(prec ) = 0.10280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
2.2958 1.8702 1.0435 1.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9207.86674538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95805828
PAW double counting = 9581.83918019 -9567.24232072
entropy T*S EENTRO = -0.05641792
eigenvalues EBANDS = -1251.79640095
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.40809174 eV
energy without entropy = -198.35167381 energy(sigma->0) = -198.38928576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2815454E-01 (-0.7661647E-02)
number of electron 99.0000134 magnetization
augmentation part 5.4174054 magnetization
Broyden mixing:
rms(total) = 0.42593E-01 rms(broyden)= 0.42565E-01
rms(prec ) = 0.69926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.1078 1.8974 1.0058 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9222.46609094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30348355
PAW double counting = 9576.61108635 -9561.98149664
entropy T*S EENTRO = -0.05641786
eigenvalues EBANDS = -1237.54705642
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.37993720 eV
energy without entropy = -198.32351933 energy(sigma->0) = -198.36113124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.2213628E-02 (-0.1802976E-02)
number of electron 99.0000134 magnetization
augmentation part 5.4251956 magnetization
Broyden mixing:
rms(total) = 0.21901E-01 rms(broyden)= 0.21893E-01
rms(prec ) = 0.50789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5262
2.3208 2.3208 1.3016 1.3016 0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9226.12603954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26724944
PAW double counting = 9532.22499754 -9517.57475727
entropy T*S EENTRO = -0.05641788
eigenvalues EBANDS = -1233.86931064
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.37772357 eV
energy without entropy = -198.32130569 energy(sigma->0) = -198.35891761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.4498820E-02 (-0.2207446E-02)
number of electron 99.0000134 magnetization
augmentation part 5.4294795 magnetization
Broyden mixing:
rms(total) = 0.25623E-01 rms(broyden)= 0.25612E-01
rms(prec ) = 0.36826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
3.0209 2.4819 1.4198 0.9936 0.9936 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9240.45001273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48509144
PAW double counting = 9526.97838427 -9512.30997530
entropy T*S EENTRO = -0.05641790
eigenvalues EBANDS = -1219.77684929
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.37322475 eV
energy without entropy = -198.31680685 energy(sigma->0) = -198.35441878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1053820E-02 (-0.7916461E-03)
number of electron 99.0000134 magnetization
augmentation part 5.4209822 magnetization
Broyden mixing:
rms(total) = 0.12749E-01 rms(broyden)= 0.12737E-01
rms(prec ) = 0.20900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6814
3.7116 2.3024 1.8299 1.6014 1.0612 1.0612 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9246.21892876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57383547
PAW double counting = 9507.07086639 -9492.40873384
entropy T*S EENTRO = -0.05641790
eigenvalues EBANDS = -1214.09145471
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.37427857 eV
energy without entropy = -198.31786067 energy(sigma->0) = -198.35547260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1087858E-01 (-0.6816172E-03)
number of electron 99.0000134 magnetization
augmentation part 5.4179496 magnetization
Broyden mixing:
rms(total) = 0.10359E-01 rms(broyden)= 0.10346E-01
rms(prec ) = 0.14341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7463
4.5677 2.5666 2.2823 1.0270 1.0270 1.2783 1.1348 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9250.73557943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59940613
PAW double counting = 9521.34397760 -9506.66600423
entropy T*S EENTRO = -0.05641786
eigenvalues EBANDS = -1209.62709413
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.38515715 eV
energy without entropy = -198.32873929 energy(sigma->0) = -198.36635120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3709133E-02 (-0.1103286E-03)
number of electron 99.0000134 magnetization
augmentation part 5.4175242 magnetization
Broyden mixing:
rms(total) = 0.67747E-02 rms(broyden)= 0.67719E-02
rms(prec ) = 0.94195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
5.2514 2.6072 2.3416 1.4349 1.0702 1.0702 1.0263 1.0263 0.8467 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9252.47016145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60139571
PAW double counting = 9520.56008226 -9505.88329580
entropy T*S EENTRO = -0.05641784
eigenvalues EBANDS = -1207.89702395
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.38886629 eV
energy without entropy = -198.33244845 energy(sigma->0) = -198.37006034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4037387E-02 (-0.5310668E-04)
number of electron 99.0000134 magnetization
augmentation part 5.4188664 magnetization
Broyden mixing:
rms(total) = 0.28591E-02 rms(broyden)= 0.28574E-02
rms(prec ) = 0.52126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8514
6.0476 2.9465 2.3419 1.7621 1.1301 1.1301 1.1082 1.1082 1.1012 0.8445
0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9252.93323360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58801927
PAW double counting = 9523.84509814 -9509.16940093
entropy T*S EENTRO = -0.05641782
eigenvalues EBANDS = -1207.42352349
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.39290367 eV
energy without entropy = -198.33648585 energy(sigma->0) = -198.37409773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4603706E-02 (-0.5870536E-04)
number of electron 99.0000134 magnetization
augmentation part 5.4200940 magnetization
Broyden mixing:
rms(total) = 0.23164E-02 rms(broyden)= 0.23142E-02
rms(prec ) = 0.34138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8944
6.7467 3.2294 2.3246 2.1819 1.0993 1.0993 1.3488 0.9823 0.9823 0.9497
0.9497 0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9253.17893074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56981296
PAW double counting = 9524.84927887 -9510.17573016
entropy T*S EENTRO = -0.05641780
eigenvalues EBANDS = -1207.16207528
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.39750738 eV
energy without entropy = -198.34108958 energy(sigma->0) = -198.37870145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1373770E-02 (-0.1030219E-04)
number of electron 99.0000134 magnetization
augmentation part 5.4198242 magnetization
Broyden mixing:
rms(total) = 0.21502E-02 rms(broyden)= 0.21498E-02
rms(prec ) = 0.28114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9195
7.0748 3.5210 2.3806 2.3806 1.1640 1.1640 1.3728 1.0790 1.0790 1.1348
0.8778 0.8778 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9253.34262942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56998371
PAW double counting = 9525.10370746 -9510.43135525
entropy T*S EENTRO = -0.05641779
eigenvalues EBANDS = -1206.99872464
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.39888115 eV
energy without entropy = -198.34246336 energy(sigma->0) = -198.38007522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.9323404E-03 (-0.1014199E-04)
number of electron 99.0000134 magnetization
augmentation part 5.4193735 magnetization
Broyden mixing:
rms(total) = 0.62996E-03 rms(broyden)= 0.62882E-03
rms(prec ) = 0.11031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0178
7.5280 4.6104 2.6082 2.4610 1.8564 1.1456 1.1456 1.0361 1.0361 1.0395
1.0395 0.9322 0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9253.35650359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56936617
PAW double counting = 9523.83420142 -9509.16063442
entropy T*S EENTRO = -0.05641778
eigenvalues EBANDS = -1206.98638007
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.39981349 eV
energy without entropy = -198.34339571 energy(sigma->0) = -198.38100756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3982125E-03 (-0.2489740E-05)
number of electron 99.0000134 magnetization
augmentation part 5.4192719 magnetization
Broyden mixing:
rms(total) = 0.40911E-03 rms(broyden)= 0.40870E-03
rms(prec ) = 0.69155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0484
7.9309 4.9159 2.6407 2.6407 1.9264 1.4862 1.1632 1.1632 1.0412 1.0412
1.0384 1.0384 0.8915 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9253.42619659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57063330
PAW double counting = 9523.70918112 -9509.03504661
entropy T*S EENTRO = -0.05641778
eigenvalues EBANDS = -1206.91891990
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.40021170 eV
energy without entropy = -198.34379392 energy(sigma->0) = -198.38140577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2342808E-03 (-0.1174908E-05)
number of electron 99.0000134 magnetization
augmentation part 5.4191918 magnetization
Broyden mixing:
rms(total) = 0.45066E-03 rms(broyden)= 0.45057E-03
rms(prec ) = 0.57900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0951
8.1738 5.5496 3.0201 2.5253 2.0163 1.9573 1.1433 1.1433 1.0399 1.0399
1.0756 1.0756 1.0658 0.9019 0.9019 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9253.45054420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57072128
PAW double counting = 9523.35599170 -9508.68201396
entropy T*S EENTRO = -0.05641778
eigenvalues EBANDS = -1206.89473779
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.40044598 eV
energy without entropy = -198.34402820 energy(sigma->0) = -198.38164006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8019547E-04 (-0.4528123E-06)
number of electron 99.0000134 magnetization
augmentation part 5.4192300 magnetization
Broyden mixing:
rms(total) = 0.21658E-03 rms(broyden)= 0.21653E-03
rms(prec ) = 0.29634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1440
8.4964 5.7899 3.3870 2.6797 2.4811 1.7102 1.7102 1.1468 1.1468 1.0196
1.0196 1.1020 1.1020 0.9663 0.9036 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9253.47628536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57078721
PAW double counting = 9523.58065571 -9508.90687804
entropy T*S EENTRO = -0.05641778
eigenvalues EBANDS = -1206.86894268
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.40052618 eV
energy without entropy = -198.34410840 energy(sigma->0) = -198.38172025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4868253E-04 (-0.6532691E-06)
number of electron 99.0000134 magnetization
augmentation part 5.4193553 magnetization
Broyden mixing:
rms(total) = 0.25532E-03 rms(broyden)= 0.25511E-03
rms(prec ) = 0.29548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1241
8.7382 5.9041 3.7926 2.6828 2.4455 1.6560 1.5543 1.1342 1.1342 1.3972
1.0328 1.0328 1.0567 1.0567 0.9107 0.9107 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9253.48119613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57019461
PAW double counting = 9523.75408013 -9509.08029492
entropy T*S EENTRO = -0.05641778
eigenvalues EBANDS = -1206.86349554
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.40057486 eV
energy without entropy = -198.34415708 energy(sigma->0) = -198.38176893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7013244E-05 (-0.1394920E-06)
number of electron 99.0000134 magnetization
augmentation part 5.4193553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5258.90162907
-Hartree energ DENC = -9253.48153416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57036070
PAW double counting = 9523.68255600 -9509.00877291
entropy T*S EENTRO = -0.05641778
eigenvalues EBANDS = -1206.86332849
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.40058187 eV
energy without entropy = -198.34416409 energy(sigma->0) = -198.38177595
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -93.6697 2 -93.6756 3 -80.0479 4 -79.9538 5 -79.7660
6 -79.7706 7 -79.8380 8 -79.6809 9 -79.8024 10 -58.9302
11 -59.0061 12 -58.9188 13 -59.0509 14 -58.9279 15 -58.9971
16 -41.0865 17 -41.1784 18 -40.9777 19 -41.1556 20 -41.2072
21 -41.3042 22 -41.1682 23 -41.0867 24 -41.1251 25 -41.3082
26 -41.3369 27 -41.2850 28 -41.1780 29 -41.2413 30 -41.1342
31 -41.1470 32 -41.2060 33 -41.2213 34 -42.5606 35 -42.2929
36 -72.4836
E-fermi : -4.6823 XC(G=0): -1.9225 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3209 2.00000
2 -25.0319 2.00000
3 -24.3986 2.00000
4 -24.3223 2.00000
5 -24.2883 2.00000
6 -24.2814 2.00000
7 -23.8945 2.00000
8 -19.4791 2.00000
9 -16.6734 2.00000
10 -16.5102 2.00000
11 -16.1742 2.00000
12 -16.0251 2.00000
13 -15.8811 2.00000
14 -15.8601 2.00000
15 -13.4481 2.00000
16 -12.3093 2.00000
17 -11.5616 2.00000
18 -11.4341 2.00000
19 -11.3520 2.00000
20 -11.1166 2.00000
21 -11.0785 2.00000
22 -10.5228 2.00000
23 -10.3929 2.00000
24 -10.3157 2.00000
25 -10.1886 2.00000
26 -10.1587 2.00000
27 -10.0950 2.00000
28 -10.0105 2.00000
29 -9.9790 2.00000
30 -9.9415 2.00000
31 -9.8845 2.00000
32 -9.7838 2.00000
33 -9.7073 2.00000
34 -9.6632 2.00000
35 -8.1038 2.00000
36 -8.0834 2.00000
37 -7.4233 2.00000
38 -7.2736 2.00000
39 -6.8449 2.00000
40 -6.7766 2.00000
41 -6.7067 2.00000
42 -6.5837 2.00000
43 -6.2706 2.00000
44 -6.2486 2.00000
45 -6.1525 2.00000
46 -6.1050 2.00000
47 -6.0446 2.00000
48 -5.7364 2.00000
49 -5.6576 2.00000
50 -4.6829 1.00491
51 -0.3346 -0.00000
52 0.2029 -0.00000
53 0.3647 -0.00000
54 0.5337 -0.00000
55 0.5500 -0.00000
56 0.6987 0.00000
57 0.7776 0.00000
58 0.9989 0.00000
59 1.1254 0.00000
60 1.2593 0.00000
61 1.3624 0.00000
62 1.3915 0.00000
63 1.4558 0.00000
64 1.5138 0.00000
65 1.5856 0.00000
66 1.7082 0.00000
67 1.7697 0.00000
68 1.7990 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3208 2.00000
2 -25.0318 2.00000
3 -24.3985 2.00000
4 -24.3222 2.00000
5 -24.2883 2.00000
6 -24.2813 2.00000
7 -23.8945 2.00000
8 -19.4790 2.00000
9 -16.6735 2.00000
10 -16.5101 2.00000
11 -16.1741 2.00000
12 -16.0251 2.00000
13 -15.8811 2.00000
14 -15.8601 2.00000
15 -13.4480 2.00000
16 -12.3091 2.00000
17 -11.5616 2.00000
18 -11.4339 2.00000
19 -11.3518 2.00000
20 -11.1165 2.00000
21 -11.0783 2.00000
22 -10.5226 2.00000
23 -10.3929 2.00000
24 -10.3157 2.00000
25 -10.1885 2.00000
26 -10.1593 2.00000
27 -10.0942 2.00000
28 -10.0104 2.00000
29 -9.9788 2.00000
30 -9.9413 2.00000
31 -9.8845 2.00000
32 -9.7835 2.00000
33 -9.7067 2.00000
34 -9.6632 2.00000
35 -8.1035 2.00000
36 -8.0832 2.00000
37 -7.4227 2.00000
38 -7.2737 2.00000
39 -6.8441 2.00000
40 -6.7769 2.00000
41 -6.7067 2.00000
42 -6.5844 2.00000
43 -6.2704 2.00000
44 -6.2485 2.00000
45 -6.1518 2.00000
46 -6.1045 2.00000
47 -6.0446 2.00000
48 -5.7362 2.00000
49 -5.6574 2.00000
50 -4.6828 1.00397
51 -0.1943 -0.00000
52 0.0246 -0.00000
53 0.3523 -0.00000
54 0.4789 -0.00000
55 0.6277 -0.00000
56 0.6773 0.00000
57 0.8363 0.00000
58 0.9152 0.00000
59 0.9620 0.00000
60 1.0396 0.00000
61 1.2886 0.00000
62 1.4478 0.00000
63 1.5388 0.00000
64 1.6525 0.00000
65 1.7225 0.00000
66 1.7574 0.00000
67 1.7751 0.00000
68 1.8618 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3207 2.00000
2 -25.0318 2.00000
3 -24.3985 2.00000
4 -24.3222 2.00000
5 -24.2882 2.00000
6 -24.2813 2.00000
7 -23.8945 2.00000
8 -19.4790 2.00000
9 -16.6735 2.00000
10 -16.5101 2.00000
11 -16.1741 2.00000
12 -16.0250 2.00000
13 -15.8811 2.00000
14 -15.8601 2.00000
15 -13.4480 2.00000
16 -12.3092 2.00000
17 -11.5615 2.00000
18 -11.4339 2.00000
19 -11.3518 2.00000
20 -11.1167 2.00000
21 -11.0782 2.00000
22 -10.5229 2.00000
23 -10.3930 2.00000
24 -10.3155 2.00000
25 -10.1879 2.00000
26 -10.1582 2.00000
27 -10.0953 2.00000
28 -10.0107 2.00000
29 -9.9784 2.00000
30 -9.9413 2.00000
31 -9.8843 2.00000
32 -9.7837 2.00000
33 -9.7073 2.00000
34 -9.6630 2.00000
35 -8.1037 2.00000
36 -8.0831 2.00000
37 -7.4231 2.00000
38 -7.2734 2.00000
39 -6.8438 2.00000
40 -6.7775 2.00000
41 -6.7069 2.00000
42 -6.5830 2.00000
43 -6.2707 2.00000
44 -6.2484 2.00000
45 -6.1532 2.00000
46 -6.1026 2.00000
47 -6.0440 2.00000
48 -5.7377 2.00000
49 -5.6577 2.00000
50 -4.6817 0.99515
51 -0.1385 -0.00000
52 -0.0774 -0.00000
53 0.4052 -0.00000
54 0.4874 -0.00000
55 0.5218 -0.00000
56 0.6569 0.00000
57 0.8941 0.00000
58 0.9696 0.00000
59 0.9983 0.00000
60 1.1036 0.00000
61 1.2144 0.00000
62 1.4650 0.00000
63 1.6028 0.00000
64 1.6487 0.00000
65 1.6789 0.00000
66 1.8137 0.00000
67 1.8610 0.00000
68 1.9291 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3207 2.00000
2 -25.0317 2.00000
3 -24.3984 2.00000
4 -24.3221 2.00000
5 -24.2883 2.00000
6 -24.2812 2.00000
7 -23.8944 2.00000
8 -19.4790 2.00000
9 -16.6735 2.00000
10 -16.5100 2.00000
11 -16.1741 2.00000
12 -16.0250 2.00000
13 -15.8811 2.00000
14 -15.8601 2.00000
15 -13.4480 2.00000
16 -12.3090 2.00000
17 -11.5615 2.00000
18 -11.4338 2.00000
19 -11.3517 2.00000
20 -11.1166 2.00000
21 -11.0780 2.00000
22 -10.5226 2.00000
23 -10.3930 2.00000
24 -10.3155 2.00000
25 -10.1880 2.00000
26 -10.1589 2.00000
27 -10.0945 2.00000
28 -10.0107 2.00000
29 -9.9783 2.00000
30 -9.9413 2.00000
31 -9.8844 2.00000
32 -9.7835 2.00000
33 -9.7069 2.00000
34 -9.6632 2.00000
35 -8.1035 2.00000
36 -8.0829 2.00000
37 -7.4227 2.00000
38 -7.2738 2.00000
39 -6.8432 2.00000
40 -6.7778 2.00000
41 -6.7067 2.00000
42 -6.5837 2.00000
43 -6.2705 2.00000
44 -6.2483 2.00000
45 -6.1527 2.00000
46 -6.1020 2.00000
47 -6.0438 2.00000
48 -5.7376 2.00000
49 -5.6572 2.00000
50 -4.6818 0.99597
51 -0.0112 -0.00000
52 0.0357 -0.00000
53 0.1958 -0.00000
54 0.3515 -0.00000
55 0.4935 -0.00000
56 0.6322 -0.00000
57 0.8129 0.00000
58 0.8569 0.00000
59 1.0653 0.00000
60 1.1282 0.00000
61 1.2081 0.00000
62 1.3661 0.00000
63 1.5334 0.00000
64 1.6663 0.00000
65 1.7424 0.00000
66 1.9170 0.00000
67 1.9303 0.00000
68 1.9530 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
19.616 27.375 0.001 0.005 0.000 0.002 0.010 0.001
27.375 38.209 0.001 0.007 0.001 0.002 0.014 0.001
0.001 0.001 4.348 0.001 0.001 8.111 0.002 0.002
0.005 0.007 0.001 4.347 0.001 0.002 8.110 0.002
0.000 0.001 0.001 0.001 4.347 0.002 0.002 8.111
0.002 0.002 8.111 0.002 0.002 15.141 0.003 0.004
0.010 0.014 0.002 8.110 0.002 0.003 15.140 0.003
0.001 0.001 0.002 0.002 8.111 0.004 0.003 15.141
total augmentation occupancy for first ion, spin component: 1
13.122 -6.978 0.060 0.204 0.034 -0.020 -0.067 -0.012
-6.978 3.880 -0.028 -0.164 -0.026 0.009 0.046 0.008
0.060 -0.028 5.989 0.098 0.278 -1.978 -0.046 -0.137
0.204 -0.164 0.098 5.905 0.149 -0.046 -1.931 -0.067
0.034 -0.026 0.278 0.149 6.066 -0.137 -0.067 -1.989
-0.020 0.009 -1.978 -0.046 -0.137 0.676 0.018 0.056
-0.067 0.046 -0.046 -1.931 -0.067 0.018 0.655 0.026
-0.012 0.008 -0.137 -0.067 -1.989 0.056 0.026 0.678
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.07006 17.07006 17.07006
Ewald 1617.66221 3077.50478 563.72927 -174.81684 585.40933 -239.04840
Hartree 2977.96253 4412.27454 1863.25617 -110.11049 547.37861 -154.46017
E(xc) -411.68393 -411.73428 -411.42340 -0.29421 0.01962 -0.19797
Local -5706.07521 -8604.66601 -3524.50560 281.09659 -1133.98913 385.39330
n-local -199.51658 -199.30127 -199.07262 -0.24512 -0.10641 -3.11808
augment 38.90630 39.32285 38.76259 0.25024 0.01201 0.78254
Kinetic 1659.69755 1663.51532 1645.63002 4.17392 1.99549 11.38378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9770627 -6.0140062 -6.5535122 0.0540829 0.7195189 0.7350039
in kB -4.4334788 -4.4608817 -4.8610596 0.0401159 0.5337023 0.5451883
external PRESSURE = -4.5851400 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.310E+02 0.625E+02 0.457E+02 -.312E+02 -.624E+02 -.475E+02 0.253E+00 -.567E+00 0.155E+01 0.214E-03 0.899E-04 0.599E-04
-.410E+02 -.101E+02 -.699E+02 0.412E+02 0.113E+02 0.708E+02 -.154E+00 -.945E+00 -.684E+00 -.405E-03 0.477E-03 -.445E-03
-.221E+02 0.138E+03 -.971E+02 0.241E+02 -.152E+03 0.107E+03 -.201E+01 0.137E+02 -.971E+01 -.163E-03 0.206E-03 -.206E-03
0.178E+03 -.129E+03 0.511E+02 -.198E+03 0.120E+03 -.766E+02 0.202E+02 0.937E+01 0.254E+02 -.344E-04 0.101E-02 0.299E-03
-.157E+03 0.204E+02 -.313E+03 0.187E+03 -.123E+02 0.328E+03 -.303E+02 -.814E+01 -.153E+02 -.120E-02 -.308E-03 0.132E-03
-.300E+03 -.529E+02 -.155E+03 0.320E+03 0.487E+02 0.183E+03 -.199E+02 0.425E+01 -.284E+02 -.721E-04 0.541E-03 -.938E-03
-.118E+03 -.145E+03 0.194E+03 0.138E+03 0.169E+03 -.179E+03 -.196E+02 -.242E+02 -.146E+02 -.258E-03 -.399E-03 -.414E-03
0.721E+02 0.294E+03 0.951E+02 -.998E+02 -.316E+03 -.102E+03 0.272E+02 0.222E+02 0.669E+01 0.123E-02 -.425E-03 0.269E-03
0.257E+03 0.199E+03 0.854E+02 -.268E+03 -.232E+03 -.908E+02 0.106E+02 0.330E+02 0.555E+01 -.365E-03 0.996E-03 0.213E-03
0.393E+02 -.189E+03 -.951E+02 -.389E+02 0.196E+03 0.980E+02 -.557E+00 -.679E+01 -.323E+01 0.915E-04 -.143E-03 -.283E-03
0.117E+03 0.994E+02 -.222E+03 -.121E+03 -.103E+03 0.225E+03 0.487E+01 0.330E+01 -.361E+01 -.686E-03 -.350E-03 0.217E-03
-.183E+03 -.119E+03 0.132E+03 0.185E+03 0.122E+03 -.138E+03 -.242E+01 -.254E+01 0.597E+01 -.280E-04 0.125E-03 -.247E-03
0.281E+01 -.183E+02 0.285E+03 -.387E+01 0.178E+02 -.292E+03 0.104E+01 0.540E+00 0.655E+01 0.358E-04 -.135E-03 0.457E-04
-.197E+03 0.157E+03 0.311E+02 0.203E+03 -.160E+03 -.305E+02 -.640E+01 0.239E+01 -.498E+00 0.324E-03 -.277E-03 0.884E-04
0.227E+03 -.900E+02 0.334E+02 -.232E+03 0.952E+02 -.325E+02 0.446E+01 -.512E+01 -.819E+00 -.459E-03 0.538E-03 0.108E-03
0.672E+02 -.239E+02 -.261E+02 -.714E+02 0.253E+02 0.273E+02 0.451E+01 -.151E+01 -.128E+01 0.159E-03 -.489E-04 -.670E-04
-.290E+02 -.325E+02 -.777E+02 0.320E+02 0.326E+02 0.826E+02 -.290E+01 -.349E-01 -.494E+01 -.923E-04 0.345E-04 -.193E-03
-.178E+02 -.687E+02 0.329E+02 0.197E+02 0.728E+02 -.362E+02 -.167E+01 -.423E+01 0.342E+01 -.494E-04 -.105E-03 0.754E-04
0.856E+00 0.754E+02 -.434E+02 0.950E-01 -.808E+02 0.438E+02 -.973E+00 0.549E+01 -.425E+00 -.676E-04 0.122E-03 -.369E-04
0.166E+02 -.127E+02 -.896E+02 -.170E+02 0.148E+02 0.946E+02 0.375E+00 -.217E+01 -.513E+01 -.290E-04 -.584E-04 -.169E-03
0.781E+02 0.822E+01 -.187E+02 -.829E+02 -.752E+01 0.162E+02 0.489E+01 -.722E+00 0.256E+01 0.118E-03 -.196E-04 0.641E-04
-.862E+02 -.838E+01 0.154E+02 0.916E+02 0.771E+01 -.156E+02 -.555E+01 0.638E+00 0.212E+00 -.983E-04 -.384E-05 -.154E-04
-.204E+02 -.181E+01 0.704E+02 0.182E+02 -.674E+00 -.748E+02 0.224E+01 0.251E+01 0.452E+01 0.597E-04 0.733E-04 0.105E-03
-.202E+02 -.808E+02 0.224E+02 0.191E+02 0.861E+02 -.226E+02 0.108E+01 -.540E+01 0.345E+00 -.326E-04 -.102E-03 0.131E-04
-.521E+02 -.242E+02 0.722E+02 0.565E+02 0.260E+02 -.750E+02 -.443E+01 -.186E+01 0.290E+01 -.340E-04 -.571E-04 0.932E-04
0.949E+01 0.585E+02 0.682E+02 -.104E+02 -.639E+02 -.697E+02 0.872E+00 0.538E+01 0.141E+01 0.342E-04 0.104E-03 0.811E-04
0.510E+02 -.395E+02 0.635E+02 -.555E+02 0.425E+02 -.651E+02 0.445E+01 -.296E+01 0.156E+01 0.837E-04 -.780E-04 0.804E-04
-.454E+02 0.436E+02 0.674E+02 0.473E+02 -.454E+02 -.724E+02 -.173E+01 0.175E+01 0.505E+01 -.453E-04 0.259E-04 0.173E-03
-.754E+02 -.921E+01 -.101E+02 0.787E+02 0.132E+02 0.118E+02 -.328E+01 -.416E+01 -.172E+01 -.111E-03 -.170E-03 -.753E-04
-.295E+02 0.674E+02 -.359E+02 0.299E+02 -.716E+02 0.395E+02 -.374E+00 0.422E+01 -.371E+01 -.549E-04 0.904E-04 -.114E-03
0.411E+02 -.398E+02 -.427E+02 -.402E+02 0.426E+02 0.473E+02 -.900E+00 -.296E+01 -.463E+01 -.473E-04 -.419E-04 -.123E-03
0.363E+02 -.527E+02 0.617E+02 -.359E+02 0.561E+02 -.659E+02 -.366E+00 -.348E+01 0.424E+01 -.688E-04 -.703E-04 0.140E-03
0.851E+02 0.153E+02 0.507E+01 -.902E+02 -.173E+02 -.492E+01 0.526E+01 0.194E+01 -.161E+00 0.707E-04 0.880E-04 -.232E-04
0.421E+02 -.360E+02 0.441E+02 -.456E+02 0.389E+02 -.501E+02 0.301E+01 -.277E+01 0.576E+01 0.616E-04 0.552E-05 -.428E-04
0.511E+02 -.148E+02 -.673E+02 -.549E+02 0.153E+02 0.718E+02 0.401E+01 -.458E+00 -.509E+01 -.186E-05 -.674E-05 0.273E-04
0.250E+02 -.808E+02 -.913E+02 0.472E+01 0.705E+02 0.939E+02 -.297E+02 0.104E+02 -.158E+01 0.295E-03 -.395E-04 -.137E-03
-----------------------------------------------------------------------------------------------
0.340E+02 -.400E+02 0.219E+02 0.995E-13 -.171E-12 -.284E-13 -.339E+02 0.400E+02 -.219E+02 -.163E-02 0.169E-02 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.45071 4.47770 5.11545 0.077372 -0.453495 -0.216598
5.41348 6.31315 7.47793 0.044596 0.231194 0.179832
4.97972 5.07252 6.53132 -0.052748 -0.126032 -0.039234
4.31795 7.50851 7.16779 -0.277218 -0.236011 -0.111789
5.41435 5.88245 9.04673 0.100465 -0.048776 0.214234
6.94005 6.82377 7.22140 0.233128 0.045477 -0.099741
5.08905 5.46877 3.96968 0.139504 0.238993 -0.017616
4.95517 2.92420 4.91905 -0.510295 0.318145 0.064453
2.82520 4.37104 5.01842 -0.283324 0.112651 0.073034
4.29998 8.74702 7.84564 -0.151974 0.128939 -0.295631
4.33674 5.24565 9.73036 -0.032798 0.001332 0.034328
7.42495 7.37975 5.99491 -0.004313 0.038662 -0.145069
4.83958 5.31409 2.57429 -0.023317 -0.002079 -0.122060
6.31695 2.53200 5.01964 0.090222 0.056579 0.027501
1.92501 5.47931 5.14879 -0.021878 0.110907 0.013000
3.24625 9.06493 8.12791 0.265218 -0.138103 -0.092731
4.86706 8.72818 8.78533 0.112932 0.116621 0.015178
4.63822 9.54576 7.16868 0.191526 -0.097116 0.155041
4.52952 4.16139 9.81325 -0.022203 0.093160 -0.007975
4.26297 5.67741 10.74447 0.014291 -0.068361 -0.129767
3.37407 5.39654 9.21112 -0.002868 -0.025642 0.054268
8.52055 7.25109 5.95882 -0.133079 -0.023935 0.089878
6.98020 6.88044 5.11505 0.038381 0.031127 0.063959
7.20241 8.46222 5.93323 -0.008459 -0.125226 0.073431
5.71345 5.68036 2.01068 -0.041893 -0.003738 0.088794
4.66903 4.25905 2.30820 -0.007213 -0.045435 -0.050155
3.95569 5.90145 2.27182 0.025344 -0.017527 0.008122
6.65809 2.18984 4.03035 0.118673 -0.044216 0.034823
6.95754 3.36641 5.35740 0.074734 -0.125401 -0.013018
6.39271 1.70524 5.74377 0.068926 0.016812 -0.042303
2.11069 6.05779 6.07405 0.030066 -0.110590 -0.103181
2.00788 6.17356 4.28991 0.040202 -0.117758 0.075931
0.89249 5.09114 5.17903 0.173481 -0.056453 -0.012160
2.82891 11.38316 7.77649 -0.447466 0.156753 -0.224983
2.61838 11.06820 9.39164 0.143862 0.036354 -0.580841
3.29800 10.98146 8.59499 0.038126 0.132185 1.039046
-----------------------------------------------------------------------------------
total drift: 0.001293 0.009038 0.016691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.4005818735 eV
energy without entropy= -198.3441640920 energy(sigma->0) = -198.38177595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.632 0.984 0.497 2.113
2 0.633 0.990 0.505 2.129
3 1.231 3.001 0.005 4.237
4 1.240 2.939 0.013 4.191
5 1.236 2.949 0.012 4.197
6 1.237 2.942 0.012 4.191
7 1.239 2.941 0.012 4.191
8 1.237 2.942 0.013 4.192
9 1.237 2.940 0.012 4.189
10 0.676 1.432 0.042 2.150
11 0.666 1.445 0.040 2.151
12 0.665 1.444 0.039 2.149
13 0.666 1.449 0.040 2.156
14 0.667 1.450 0.041 2.158
15 0.665 1.441 0.039 2.145
16 0.155 0.002 0.000 0.157
17 0.166 0.002 0.000 0.168
18 0.166 0.002 0.000 0.169
19 0.166 0.002 0.000 0.168
20 0.166 0.002 0.000 0.168
21 0.166 0.002 0.000 0.168
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.166 0.002 0.000 0.169
26 0.167 0.002 0.000 0.169
27 0.166 0.002 0.000 0.169
28 0.167 0.002 0.000 0.169
29 0.166 0.002 0.000 0.168
30 0.166 0.002 0.000 0.169
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 0.164 0.004 0.000 0.168
35 0.158 0.003 0.000 0.161
36 1.043 1.983 0.015 3.041
--------------------------------------------------
tot 18.27 33.32 1.34 52.92
total amount of memory used by VASP MPI-rank0 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 139.810
User time (sec): 129.225
System time (sec): 10.584
Elapsed time (sec): 142.880
Maximum memory used (kb): 805212.
Average memory used (kb): N/A
Minor page faults: 163250
Major page faults: 5
Voluntary context switches: 5703