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 13:24:05
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 0.383 0.330- 3 1.63 9 1.63 8 1.64 7 1.65
2 0.451 0.530 0.492- 3 1.62 5 1.62 6 1.63 4 1.67
3 0.410 0.430 0.427- 2 1.62 1 1.63
4 0.364 0.635 0.470- 10 1.36 2 1.67
5 0.447 0.492 0.596- 11 1.43 2 1.62
6 0.579 0.569 0.477- 12 1.43 2 1.63
7 0.422 0.474 0.258- 13 1.43 1 1.65
8 0.419 0.258 0.313- 14 1.43 1 1.64
9 0.236 0.368 0.322- 15 1.43 1 1.63
10 0.373 0.738 0.507- 18 1.09 17 1.10 4 1.36
11 0.353 0.446 0.641- 21 1.10 19 1.10 20 1.10 5 1.43
12 0.624 0.613 0.396- 22 1.10 23 1.10 24 1.10 6 1.43
13 0.403 0.466 0.164- 26 1.10 25 1.10 27 1.10 7 1.43
14 0.534 0.229 0.320- 28 1.10 30 1.10 29 1.10 8 1.43
15 0.157 0.456 0.334- 33 1.10 31 1.11 32 1.11 9 1.43
16 0.286 0.756 0.603- 36 1.06
17 0.443 0.752 0.553- 10 1.10
18 0.334 0.806 0.471- 10 1.09
19 0.381 0.373 0.680- 11 1.10
20 0.318 0.509 0.687- 11 1.10
21 0.288 0.418 0.595- 11 1.10
22 0.711 0.585 0.389- 12 1.10
23 0.576 0.585 0.337- 12 1.10
24 0.623 0.705 0.398- 12 1.10
25 0.482 0.480 0.129- 13 1.10
26 0.370 0.384 0.145- 13 1.10
27 0.343 0.530 0.143- 13 1.10
28 0.548 0.152 0.282- 14 1.10
29 0.588 0.296 0.292- 14 1.10
30 0.557 0.215 0.391- 14 1.10
31 0.166 0.496 0.400- 15 1.11
32 0.167 0.522 0.283- 15 1.11
33 0.073 0.421 0.329- 15 1.10
34 0.187 0.846 0.614- 36 1.03
35 0.286 0.839 0.690- 36 1.03
36 0.233 0.791 0.652- 35 1.03 34 1.03 16 1.06
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)
0.371216290 0.383358990 0.330027870
0.451075090 0.529805470 0.492212930
0.409552650 0.430369940 0.427355900
0.364270200 0.635141100 0.469686800
0.447227940 0.491997330 0.595951760
0.579269960 0.569051330 0.476811210
0.421563700 0.473700740 0.257966740
0.418939870 0.257531770 0.312838840
0.236349390 0.368200330 0.322113460
0.373474990 0.737674770 0.507464500
0.353289270 0.445656580 0.641401070
0.623668530 0.613396660 0.395554470
0.402930130 0.466005900 0.164019280
0.534144090 0.229279710 0.320147490
0.157445990 0.456402460 0.334334730
0.286168150 0.755569680 0.603446300
0.443170020 0.752358540 0.553285150
0.333529410 0.805751330 0.471422320
0.381439390 0.373009560 0.680218840
0.318004850 0.508507040 0.686895750
0.288155100 0.418342770 0.594524180
0.710506160 0.584660840 0.388989740
0.576013590 0.585409410 0.336741290
0.623241560 0.705392880 0.397571460
0.482339240 0.479981410 0.128930240
0.370326710 0.383669290 0.144763650
0.342982360 0.530397160 0.142824520
0.547578310 0.151991980 0.282256790
0.587605380 0.295533360 0.292271480
0.556764240 0.215398320 0.390589990
0.166181630 0.496036230 0.400477000
0.166761850 0.521570020 0.282773160
0.073205980 0.420566290 0.328985170
0.186914230 0.845760840 0.614030850
0.285932160 0.838613380 0.690171480
0.233177710 0.791036150 0.652117120
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)
0.37121629 0.38335899 0.33002787
0.45107509 0.52980547 0.49221293
0.40955265 0.43036994 0.42735590
0.36427020 0.63514110 0.46968680
0.44722794 0.49199733 0.59595176
0.57926996 0.56905133 0.47681121
0.42156370 0.47370074 0.25796674
0.41893987 0.25753177 0.31283884
0.23634939 0.36820033 0.32211346
0.37347499 0.73767477 0.50746450
0.35328927 0.44565658 0.64140107
0.62366853 0.61339666 0.39555447
0.40293013 0.46600590 0.16401928
0.53414409 0.22927971 0.32014749
0.15744599 0.45640246 0.33433473
0.28616815 0.75556968 0.60344630
0.44317002 0.75235854 0.55328515
0.33352941 0.80575133 0.47142232
0.38143939 0.37300956 0.68021884
0.31800485 0.50850704 0.68689575
0.28815510 0.41834277 0.59452418
0.71050616 0.58466084 0.38898974
0.57601359 0.58540941 0.33674129
0.62324156 0.70539288 0.39757146
0.48233924 0.47998141 0.12893024
0.37032671 0.38366929 0.14476365
0.34298236 0.53039716 0.14282452
0.54757831 0.15199198 0.28225679
0.58760538 0.29553336 0.29227148
0.55676424 0.21539832 0.39058999
0.16618163 0.49603623 0.40047700
0.16676185 0.52157002 0.28277316
0.07320598 0.42056629 0.32898517
0.18691423 0.84576084 0.61403085
0.28593216 0.83861338 0.69017148
0.23317771 0.79103615 0.65211712
position of ions in cartesian coordinates (Angst):
4.45459548 4.60030788 4.95041805
5.41290108 6.35766564 7.38319395
4.91463180 5.16443928 6.41033850
4.37124240 7.62169320 7.04530200
5.36673528 5.90396796 8.93927640
6.95123952 6.82861596 7.15216815
5.05876440 5.68440888 3.86950110
5.02727844 3.09038124 4.69258260
2.83619268 4.41840396 4.83170190
4.48169988 8.85209724 7.61196750
4.23947124 5.34787896 9.62101605
7.48402236 7.36075992 5.93331705
4.83516156 5.59207080 2.46028920
6.40972908 2.75135652 4.80221235
1.88935188 5.47682952 5.01502095
3.43401780 9.06683616 9.05169450
5.31804024 9.02830248 8.29927725
4.00235292 9.66901596 7.07133480
4.57727268 4.47611472 10.20328260
3.81605820 6.10208448 10.30343625
3.45786120 5.02011324 8.91786270
8.52607392 7.01593008 5.83484610
6.91216308 7.02491292 5.05111935
7.47889872 8.46471456 5.96357190
5.78807088 5.75977692 1.93395360
4.44392052 4.60403148 2.17145475
4.11578832 6.36476592 2.14236780
6.57093972 1.82390376 4.23385185
7.05126456 3.54640032 4.38407220
6.68117088 2.58477984 5.85884985
1.99417956 5.95243476 6.00715500
2.00114220 6.25884024 4.24159740
0.87847176 5.04679548 4.93477755
2.24297076 10.14913008 9.21046275
3.43118592 10.06336056 10.35257220
2.79813252 9.49243380 9.78175680
--------------------------------------------------------------------------------------------------------
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 155971. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4016. 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 2427
Maximum index for augmentation-charges 1101 (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 : 680
total energy-change (2. order) : 0.7879288E+03 (-0.2876320E+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 = 5193.66252919
-Hartree energ DENC = -8762.29783294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.19119971
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.02618008
eigenvalues EBANDS = -628.31905580
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.92884030 eV
energy without entropy = 787.90266022 energy(sigma->0) = 787.92011360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7538291E+03 (-0.7176168E+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 = 5193.66252919
-Hartree energ DENC = -8762.29783294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.19119971
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.03180633
eigenvalues EBANDS = -1382.09019678
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.09971291 eV
energy without entropy = 34.13151924 energy(sigma->0) = 34.11031502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2404149E+03 (-0.2394079E+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 = 5193.66252919
-Hartree energ DENC = -8762.29783294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.19119971
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.03130567
eigenvalues EBANDS = -1622.50561514
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.31520480 eV
energy without entropy = -206.28389913 energy(sigma->0) = -206.30476958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1363830E+02 (-0.1356608E+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 = 5193.66252919
-Hartree energ DENC = -8762.29783294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.19119971
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05637846
eigenvalues EBANDS = -1636.11884065
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.95350309 eV
energy without entropy = -219.89712464 energy(sigma->0) = -219.93471028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3269937E+00 (-0.3267296E+00)
number of electron 98.9999979 magnetization
augmentation part 6.4437850 magnetization
Broyden mixing:
rms(total) = 0.28784E+01 rms(broyden)= 0.28751E+01
rms(prec ) = 0.32341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -8762.29783294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.19119971
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641879
eigenvalues EBANDS = -1636.44579405
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.28049682 eV
energy without entropy = -220.22407803 energy(sigma->0) = -220.26169056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) : 0.1794385E+02 (-0.5064646E+01)
number of electron 98.9999974 magnetization
augmentation part 5.5658500 magnetization
Broyden mixing:
rms(total) = 0.14061E+01 rms(broyden)= 0.14057E+01
rms(prec ) = 0.15162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -8973.19182218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.45464554
PAW double counting = 5567.64616565 -5552.61894787
entropy T*S EENTRO = -0.05641879
eigenvalues EBANDS = -1417.08772652
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.33664928 eV
energy without entropy = -202.28023049 energy(sigma->0) = -202.31784302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2294275E+01 (-0.4792563E+00)
number of electron 98.9999974 magnetization
augmentation part 5.4408931 magnetization
Broyden mixing:
rms(total) = 0.65185E+00 rms(broyden)= 0.65173E+00
rms(prec ) = 0.71056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
1.2101 1.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9058.98198558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47230432
PAW double counting = 7828.19979867 -7813.54034248
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1333.65318522
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.04237426 eV
energy without entropy = -199.98595540 energy(sigma->0) = -200.02356797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6791017E+00 (-0.1318917E+00)
number of electron 98.9999974 magnetization
augmentation part 5.4942966 magnetization
Broyden mixing:
rms(total) = 0.14774E+00 rms(broyden)= 0.14767E+00
rms(prec ) = 0.19306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
2.2263 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9107.43797342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28134089
PAW double counting = 9398.23151786 -9383.59468234
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1287.30451156
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.36327259 eV
energy without entropy = -199.30685368 energy(sigma->0) = -199.34446629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1038763E+00 (-0.1850211E-01)
number of electron 98.9999974 magnetization
augmentation part 5.4591596 magnetization
Broyden mixing:
rms(total) = 0.68923E-01 rms(broyden)= 0.68883E-01
rms(prec ) = 0.10544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
2.2469 1.9231 1.0410 1.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9131.54697563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36214412
PAW double counting = 9651.22869747 -9636.70130195
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1264.06299629
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.25939631 eV
energy without entropy = -199.20297739 energy(sigma->0) = -199.24059000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2475840E-01 (-0.9283115E-02)
number of electron 98.9999974 magnetization
augmentation part 5.4469034 magnetization
Broyden mixing:
rms(total) = 0.45278E-01 rms(broyden)= 0.45243E-01
rms(prec ) = 0.71336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
2.0884 1.9270 0.9863 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9146.09413468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72071827
PAW double counting = 9644.10023003 -9629.54472360
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1249.87776390
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.23463791 eV
energy without entropy = -199.17821899 energy(sigma->0) = -199.21583160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1455796E-02 (-0.1568890E-02)
number of electron 98.9999974 magnetization
augmentation part 5.4535276 magnetization
Broyden mixing:
rms(total) = 0.24185E-01 rms(broyden)= 0.24179E-01
rms(prec ) = 0.52632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2439 2.0476 1.3129 1.3129 0.9669 0.9669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9148.65878711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69117654
PAW double counting = 9611.80626146 -9597.23314437
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1247.29972460
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.23318211 eV
energy without entropy = -199.17676319 energy(sigma->0) = -199.21437581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1792211E-02 (-0.2635081E-02)
number of electron 98.9999974 magnetization
augmentation part 5.4609871 magnetization
Broyden mixing:
rms(total) = 0.25523E-01 rms(broyden)= 0.25512E-01
rms(prec ) = 0.37866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
2.8637 2.5136 1.3981 0.9970 0.9970 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9161.44378788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87893577
PAW double counting = 9609.59327265 -9594.99923717
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1234.72519366
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.23497432 eV
energy without entropy = -199.17855540 energy(sigma->0) = -199.21616802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3142883E-02 (-0.7888098E-03)
number of electron 98.9999974 magnetization
augmentation part 5.4527107 magnetization
Broyden mixing:
rms(total) = 0.12161E-01 rms(broyden)= 0.12150E-01
rms(prec ) = 0.20450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
3.6236 2.3667 1.4806 1.4806 1.0837 1.0837 0.9553 0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9168.14968589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97895774
PAW double counting = 9579.85881160 -9565.27084322
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1228.11639340
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.23811721 eV
energy without entropy = -199.18169829 energy(sigma->0) = -199.21931090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8843448E-02 (-0.7217308E-03)
number of electron 98.9999974 magnetization
augmentation part 5.4487204 magnetization
Broyden mixing:
rms(total) = 0.10445E-01 rms(broyden)= 0.10431E-01
rms(prec ) = 0.14593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
4.5522 2.5733 2.3382 1.0408 1.0408 1.2987 0.9507 0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9172.67066531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01940954
PAW double counting = 9584.74031138 -9570.14268516
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1223.65436708
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.24696065 eV
energy without entropy = -199.19054174 energy(sigma->0) = -199.22815435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.5715259E-02 (-0.1451665E-03)
number of electron 98.9999974 magnetization
augmentation part 5.4493452 magnetization
Broyden mixing:
rms(total) = 0.54096E-02 rms(broyden)= 0.54076E-02
rms(prec ) = 0.79280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
5.4198 2.6271 2.3582 1.4452 1.0798 1.0798 1.0128 1.0128 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9174.44126096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00880576
PAW double counting = 9589.08945330 -9574.48866063
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1221.88204935
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.25267591 eV
energy without entropy = -199.19625700 energy(sigma->0) = -199.23386961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3685188E-02 (-0.5432749E-04)
number of electron 98.9999974 magnetization
augmentation part 5.4505479 magnetization
Broyden mixing:
rms(total) = 0.20734E-02 rms(broyden)= 0.20705E-02
rms(prec ) = 0.43491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
6.0774 2.9312 2.2803 1.9024 1.0934 1.0934 1.1283 1.0435 1.0435 0.9153
0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9174.94227359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99728930
PAW double counting = 9591.93351622 -9577.33329740
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1221.37263159
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.25636110 eV
energy without entropy = -199.19994219 energy(sigma->0) = -199.23755480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3849073E-02 (-0.3414283E-04)
number of electron 98.9999974 magnetization
augmentation part 5.4512063 magnetization
Broyden mixing:
rms(total) = 0.20215E-02 rms(broyden)= 0.20205E-02
rms(prec ) = 0.30866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
6.7140 3.1948 2.3787 2.1118 1.0870 1.0870 1.3178 1.0046 1.0046 0.9619
0.9619 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9175.11699533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98424055
PAW double counting = 9593.35799746 -9578.75887117
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1221.18761766
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26021017 eV
energy without entropy = -199.20379126 energy(sigma->0) = -199.24140387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1303999E-02 (-0.7953401E-05)
number of electron 98.9999974 magnetization
augmentation part 5.4510355 magnetization
Broyden mixing:
rms(total) = 0.16235E-02 rms(broyden)= 0.16234E-02
rms(prec ) = 0.22870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
7.1389 3.7490 2.4474 2.4474 1.6121 1.1019 1.1019 1.1837 1.0546 1.0546
0.9559 0.9559 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9175.26716632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98499533
PAW double counting = 9594.22771158 -9579.62896292
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1221.03912782
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26151417 eV
energy without entropy = -199.20509526 energy(sigma->0) = -199.24270787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1111312E-02 (-0.1456374E-04)
number of electron 98.9999974 magnetization
augmentation part 5.4505738 magnetization
Broyden mixing:
rms(total) = 0.51470E-03 rms(broyden)= 0.51362E-03
rms(prec ) = 0.88933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0384
7.4450 4.7344 2.6529 2.4724 1.9031 1.0992 1.0992 1.1080 1.1080 0.8861
1.0179 1.0179 0.9968 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9175.29286026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98424097
PAW double counting = 9592.35643614 -9577.75707149
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1221.01440681
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26262549 eV
energy without entropy = -199.20620657 energy(sigma->0) = -199.24381918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2540533E-03 (-0.1633389E-05)
number of electron 98.9999974 magnetization
augmentation part 5.4505445 magnetization
Broyden mixing:
rms(total) = 0.35860E-03 rms(broyden)= 0.35847E-03
rms(prec ) = 0.58932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0677
7.8728 5.1885 2.7783 2.5273 2.0364 1.1074 1.1074 1.3588 1.1500 1.1500
0.9969 0.9969 0.8704 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9175.34629455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98554381
PAW double counting = 9592.43081566 -9577.83132477
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1220.96265567
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26287954 eV
energy without entropy = -199.20646063 energy(sigma->0) = -199.24407324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1606124E-03 (-0.1282152E-05)
number of electron 98.9999974 magnetization
augmentation part 5.4505001 magnetization
Broyden mixing:
rms(total) = 0.42315E-03 rms(broyden)= 0.42307E-03
rms(prec ) = 0.53888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0660
7.9481 5.5613 2.9202 2.4889 1.9951 1.6555 1.0907 1.0907 1.2085 1.2085
1.0149 1.0149 0.9914 0.9914 0.8864 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9175.36046996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98558920
PAW double counting = 9592.25277149 -9577.65337054
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1220.94859631
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26304015 eV
energy without entropy = -199.20662124 energy(sigma->0) = -199.24423385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5938740E-04 (-0.3824726E-06)
number of electron 98.9999974 magnetization
augmentation part 5.4505241 magnetization
Broyden mixing:
rms(total) = 0.23029E-03 rms(broyden)= 0.23025E-03
rms(prec ) = 0.30973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1320
8.3269 5.7745 3.1413 2.8200 2.4422 1.9443 1.1042 1.1042 1.3548 1.1734
1.1734 1.0381 1.0381 1.0545 0.8759 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9175.36734508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98518370
PAW double counting = 9592.34021558 -9577.74088095
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1220.94130876
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26309954 eV
energy without entropy = -199.20668063 energy(sigma->0) = -199.24429323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4939203E-04 (-0.7443846E-06)
number of electron 98.9999974 magnetization
augmentation part 5.4506459 magnetization
Broyden mixing:
rms(total) = 0.26634E-03 rms(broyden)= 0.26610E-03
rms(prec ) = 0.30562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1048
8.4841 6.0062 3.6276 2.7061 2.4145 1.9123 1.1832 1.1832 1.1040 1.1040
1.1908 1.1908 1.0317 1.0317 0.9500 0.9500 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9175.37009827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98447718
PAW double counting = 9592.52893816 -9577.92961132
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1220.93789066
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26314893 eV
energy without entropy = -199.20673002 energy(sigma->0) = -199.24434263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5528341E-05 (-0.1382978E-06)
number of electron 98.9999974 magnetization
augmentation part 5.4506459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5193.66252919
-Hartree energ DENC = -9175.37455596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98472170
PAW double counting = 9592.45039764 -9577.85108704
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1220.93366677
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26315446 eV
energy without entropy = -199.20673555 energy(sigma->0) = -199.24434816
--------------------------------------------------------------------------------------------------------
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 -93.7830 2 -93.9512 3 -80.1956 4 -80.7164 5 -79.9339
6 -79.9346 7 -79.9514 8 -79.8432 9 -79.8728 10 -59.0603
11 -59.0174 12 -59.0177 13 -59.1274 14 -59.0626 15 -59.0553
16 -41.5014 17 -41.5687 18 -41.5536 19 -41.2454 20 -41.1572
21 -41.3462 22 -41.2695 23 -41.2288 24 -41.2276 25 -41.3843
26 -41.4367 27 -41.3594 28 -41.3243 29 -41.3642 30 -41.2587
31 -41.2418 32 -41.2846 33 -41.2931 34 -42.0572 35 -42.1380
36 -71.6993
E-fermi : -2.6538 XC(G=0): -1.9301 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7402 2.00000
2 -25.2468 2.00000
3 -24.8091 2.00000
4 -24.4385 2.00000
5 -24.4151 2.00000
6 -24.3831 2.00000
7 -24.0338 2.00000
8 -19.9735 2.00000
9 -16.7758 2.00000
10 -16.6188 2.00000
11 -16.2717 2.00000
12 -15.9913 2.00000
13 -15.9753 2.00000
14 -15.7314 2.00000
15 -13.5403 2.00000
16 -12.4870 2.00000
17 -11.7693 2.00000
18 -11.6840 2.00000
19 -11.4876 2.00000
20 -11.2397 2.00000
21 -11.1809 2.00000
22 -10.7859 2.00000
23 -10.3878 2.00000
24 -10.3760 2.00000
25 -10.2499 2.00000
26 -10.2162 2.00000
27 -10.1839 2.00000
28 -10.1262 2.00000
29 -10.0794 2.00000
30 -10.0381 2.00000
31 -9.9961 2.00000
32 -9.8802 2.00000
33 -9.8030 2.00000
34 -9.7953 2.00000
35 -8.6783 2.00000
36 -8.2356 2.00000
37 -8.1419 2.00000
38 -7.6678 2.00000
39 -7.4557 2.00000
40 -6.9393 2.00000
41 -6.8387 2.00000
42 -6.7270 2.00000
43 -6.6826 2.00000
44 -6.4154 2.00000
45 -6.2814 2.00000
46 -6.2426 2.00000
47 -6.0093 2.00000
48 -5.8244 2.00000
49 -5.2955 2.00000
50 -2.6540 1.00127
51 -0.3274 -0.00000
52 0.1893 -0.00000
53 0.3634 -0.00000
54 0.4543 -0.00000
55 0.5393 -0.00000
56 0.6625 -0.00000
57 0.8126 -0.00000
58 0.9949 -0.00000
59 1.1077 -0.00000
60 1.2741 -0.00000
61 1.3014 -0.00000
62 1.3469 -0.00000
63 1.4871 -0.00000
64 1.5241 -0.00000
65 1.5656 -0.00000
66 1.6904 -0.00000
67 1.7259 -0.00000
68 1.7643 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7401 2.00000
2 -25.2468 2.00000
3 -24.8089 2.00000
4 -24.4384 2.00000
5 -24.4149 2.00000
6 -24.3830 2.00000
7 -24.0338 2.00000
8 -19.9733 2.00000
9 -16.7759 2.00000
10 -16.6187 2.00000
11 -16.2717 2.00000
12 -15.9913 2.00000
13 -15.9752 2.00000
14 -15.7313 2.00000
15 -13.5402 2.00000
16 -12.4868 2.00000
17 -11.7690 2.00000
18 -11.6841 2.00000
19 -11.4876 2.00000
20 -11.2397 2.00000
21 -11.1805 2.00000
22 -10.7858 2.00000
23 -10.3877 2.00000
24 -10.3759 2.00000
25 -10.2498 2.00000
26 -10.2166 2.00000
27 -10.1833 2.00000
28 -10.1260 2.00000
29 -10.0794 2.00000
30 -10.0379 2.00000
31 -9.9963 2.00000
32 -9.8799 2.00000
33 -9.8025 2.00000
34 -9.7950 2.00000
35 -8.6781 2.00000
36 -8.2351 2.00000
37 -8.1416 2.00000
38 -7.6674 2.00000
39 -7.4559 2.00000
40 -6.9387 2.00000
41 -6.8385 2.00000
42 -6.7280 2.00000
43 -6.6823 2.00000
44 -6.4147 2.00000
45 -6.2806 2.00000
46 -6.2427 2.00000
47 -6.0092 2.00000
48 -5.8241 2.00000
49 -5.2952 2.00000
50 -2.6537 0.99897
51 -0.1786 -0.00000
52 0.0077 -0.00000
53 0.3214 -0.00000
54 0.4280 -0.00000
55 0.6345 -0.00000
56 0.6866 -0.00000
57 0.7987 -0.00000
58 0.9162 -0.00000
59 0.9703 -0.00000
60 1.0294 -0.00000
61 1.3202 -0.00000
62 1.3801 -0.00000
63 1.4681 -0.00000
64 1.6403 -0.00000
65 1.6588 -0.00000
66 1.7009 -0.00000
67 1.8040 -0.00000
68 1.8747 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.7401 2.00000
2 -25.2468 2.00000
3 -24.8089 2.00000
4 -24.4385 2.00000
5 -24.4149 2.00000
6 -24.3830 2.00000
7 -24.0338 2.00000
8 -19.9733 2.00000
9 -16.7758 2.00000
10 -16.6187 2.00000
11 -16.2717 2.00000
12 -15.9913 2.00000
13 -15.9753 2.00000
14 -15.7313 2.00000
15 -13.5402 2.00000
16 -12.4869 2.00000
17 -11.7692 2.00000
18 -11.6840 2.00000
19 -11.4875 2.00000
20 -11.2397 2.00000
21 -11.1806 2.00000
22 -10.7859 2.00000
23 -10.3877 2.00000
24 -10.3759 2.00000
25 -10.2497 2.00000
26 -10.2159 2.00000
27 -10.1837 2.00000
28 -10.1260 2.00000
29 -10.0793 2.00000
30 -10.0380 2.00000
31 -9.9960 2.00000
32 -9.8800 2.00000
33 -9.8028 2.00000
34 -9.7951 2.00000
35 -8.6781 2.00000
36 -8.2352 2.00000
37 -8.1417 2.00000
38 -7.6678 2.00000
39 -7.4553 2.00000
40 -6.9392 2.00000
41 -6.8382 2.00000
42 -6.7269 2.00000
43 -6.6827 2.00000
44 -6.4150 2.00000
45 -6.2812 2.00000
46 -6.2427 2.00000
47 -6.0090 2.00000
48 -5.8241 2.00000
49 -5.2952 2.00000
50 -2.6539 1.00022
51 -0.1566 -0.00000
52 -0.0333 -0.00000
53 0.3664 -0.00000
54 0.4840 -0.00000
55 0.5244 -0.00000
56 0.6027 -0.00000
57 0.8434 -0.00000
58 0.9307 -0.00000
59 0.9725 -0.00000
60 1.0912 -0.00000
61 1.2157 -0.00000
62 1.5117 -0.00000
63 1.5538 -0.00000
64 1.6176 -0.00000
65 1.6818 -0.00000
66 1.7822 -0.00000
67 1.8367 -0.00000
68 1.8629 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.7400 2.00000
2 -25.2467 2.00000
3 -24.8089 2.00000
4 -24.4384 2.00000
5 -24.4149 2.00000
6 -24.3829 2.00000
7 -24.0336 2.00000
8 -19.9733 2.00000
9 -16.7759 2.00000
10 -16.6186 2.00000
11 -16.2716 2.00000
12 -15.9912 2.00000
13 -15.9751 2.00000
14 -15.7312 2.00000
15 -13.5402 2.00000
16 -12.4867 2.00000
17 -11.7690 2.00000
18 -11.6841 2.00000
19 -11.4874 2.00000
20 -11.2396 2.00000
21 -11.1804 2.00000
22 -10.7859 2.00000
23 -10.3876 2.00000
24 -10.3759 2.00000
25 -10.2496 2.00000
26 -10.2164 2.00000
27 -10.1832 2.00000
28 -10.1258 2.00000
29 -10.0792 2.00000
30 -10.0380 2.00000
31 -9.9961 2.00000
32 -9.8799 2.00000
33 -9.8025 2.00000
34 -9.7951 2.00000
35 -8.6780 2.00000
36 -8.2349 2.00000
37 -8.1414 2.00000
38 -7.6674 2.00000
39 -7.4556 2.00000
40 -6.9388 2.00000
41 -6.8380 2.00000
42 -6.7278 2.00000
43 -6.6823 2.00000
44 -6.4146 2.00000
45 -6.2803 2.00000
46 -6.2424 2.00000
47 -6.0089 2.00000
48 -5.8239 2.00000
49 -5.2950 2.00000
50 -2.6538 0.99953
51 0.0042 -0.00000
52 0.0599 -0.00000
53 0.1523 -0.00000
54 0.3441 -0.00000
55 0.4584 -0.00000
56 0.6664 -0.00000
57 0.7434 -0.00000
58 0.8365 -0.00000
59 1.0539 -0.00000
60 1.1284 -0.00000
61 1.1563 -0.00000
62 1.3727 -0.00000
63 1.5103 -0.00000
64 1.6036 -0.00000
65 1.7373 -0.00000
66 1.8341 -0.00000
67 1.8767 -0.00000
68 1.9855 -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
19.630 27.395 0.001 0.005 0.001 0.001 0.010 0.002
27.395 38.236 0.001 0.007 0.001 0.002 0.014 0.003
0.001 0.001 4.350 0.001 0.001 8.115 0.002 0.002
0.005 0.007 0.001 4.349 0.001 0.002 8.114 0.001
0.001 0.001 0.001 0.001 4.349 0.002 0.001 8.114
0.001 0.002 8.115 0.002 0.002 15.150 0.003 0.004
0.010 0.014 0.002 8.114 0.001 0.003 15.148 0.002
0.002 0.003 0.002 0.001 8.114 0.004 0.002 15.148
total augmentation occupancy for first ion, spin component: 1
13.126 -6.981 -0.075 0.174 0.003 0.033 -0.055 0.002
-6.981 3.883 0.050 -0.147 -0.006 -0.022 0.039 -0.000
-0.075 0.050 6.135 0.127 0.223 -2.035 -0.060 -0.116
0.174 -0.147 0.127 5.829 0.101 -0.060 -1.906 -0.049
0.003 -0.006 0.223 0.101 6.006 -0.116 -0.049 -1.960
0.033 -0.022 -2.035 -0.060 -0.116 0.698 0.024 0.048
-0.055 0.039 -0.060 -1.906 -0.049 0.024 0.646 0.020
0.002 -0.000 -0.116 -0.049 -1.960 0.048 0.020 0.667
------------------------ 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 1791.58690 2410.01663 992.05360 -177.78276 763.19424 -307.36888
Hartree 3119.34038 3757.06927 2298.98405 -126.84815 687.78824 -255.60651
E(xc) -411.96786 -412.03063 -411.90113 -0.19472 0.20392 0.02657
Local -6015.17792 -7278.51088 -4396.93825 297.15245 -1443.82051 566.36429
n-local -199.65076 -203.96886 -200.44047 -1.19616 -0.75039 -3.27290
augment 38.65284 39.70017 38.92302 0.30754 -0.04100 0.77395
Kinetic 1654.40297 1664.19530 1656.29513 8.63024 -5.79739 -1.66210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7434030 -6.4589429 -5.9539904 0.0684384 0.7771104 -0.7455753
in kB -4.2601621 -4.7909129 -4.4163650 0.0507641 0.5764207 -0.5530295
external PRESSURE = -4.4891467 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
-----------------------------------------------------------------------------------------------
0.299E+02 0.648E+02 0.468E+02 -.302E+02 -.650E+02 -.486E+02 0.274E+00 0.759E-01 0.178E+01 0.291E-03 0.321E-03 -.189E-04
-.382E+02 -.615E+01 -.698E+02 0.396E+02 0.630E+01 0.706E+02 -.117E+01 -.928E-01 -.762E+00 -.326E-03 0.391E-03 -.473E-03
-.140E+01 0.146E+03 -.964E+02 0.446E+00 -.160E+03 0.106E+03 0.893E+00 0.138E+02 -.931E+01 0.118E-04 0.144E-04 -.469E-03
0.176E+03 -.135E+03 0.615E+02 -.199E+03 0.122E+03 -.861E+02 0.231E+02 0.135E+02 0.245E+02 0.765E-04 0.454E-03 0.567E-04
-.156E+03 0.438E+02 -.304E+03 0.186E+03 -.388E+02 0.320E+03 -.304E+02 -.493E+01 -.161E+02 -.727E-03 0.558E-04 -.445E-04
-.298E+03 -.431E+02 -.159E+03 0.318E+03 0.387E+02 0.188E+03 -.197E+02 0.432E+01 -.285E+02 0.218E-03 0.446E-03 -.779E-03
-.105E+03 -.155E+03 0.184E+03 0.123E+03 0.179E+03 -.168E+03 -.180E+02 -.246E+02 -.159E+02 -.799E-04 -.489E-03 -.438E-03
0.598E+02 0.304E+03 0.106E+03 -.857E+02 -.328E+03 -.114E+03 0.258E+02 0.234E+02 0.836E+01 0.130E-02 -.503E-04 0.159E-03
0.247E+03 0.212E+03 0.947E+02 -.256E+03 -.246E+03 -.102E+03 0.919E+01 0.333E+02 0.739E+01 -.221E-03 0.993E-03 0.111E-03
0.180E+02 -.245E+03 -.666E+02 -.189E+02 0.252E+03 0.715E+02 0.124E+01 -.790E+01 -.487E+01 0.131E-04 -.209E-03 -.319E-03
0.121E+03 0.102E+03 -.214E+03 -.127E+03 -.105E+03 0.218E+03 0.548E+01 0.258E+01 -.393E+01 -.629E-03 -.202E-03 0.255E-03
-.189E+03 -.115E+03 0.127E+03 0.192E+03 0.117E+03 -.133E+03 -.271E+01 -.261E+01 0.605E+01 0.250E-03 0.134E-03 -.337E-03
0.243E+01 -.306E+02 0.281E+03 -.338E+01 0.304E+02 -.288E+03 0.946E+00 0.182E+00 0.668E+01 0.943E-04 -.172E-03 0.243E-03
-.198E+03 0.155E+03 0.328E+02 0.204E+03 -.157E+03 -.322E+02 -.655E+01 0.207E+01 -.620E+00 0.782E-03 -.269E-03 -.442E-04
0.230E+03 -.807E+02 0.274E+02 -.235E+03 0.856E+02 -.264E+02 0.476E+01 -.487E+01 -.987E+00 -.540E-03 0.446E-03 0.114E-03
-.945E+01 0.183E+01 0.296E+01 0.127E+02 -.452E+01 -.678E+01 -.348E+01 0.256E+01 0.402E+01 0.199E-04 0.213E-04 -.563E-04
-.494E+02 -.503E+02 -.526E+02 0.537E+02 0.514E+02 0.560E+02 -.429E+01 -.983E+00 -.362E+01 -.193E-04 0.306E-04 -.493E-04
0.300E+02 -.739E+02 0.288E+02 -.325E+02 0.782E+02 -.317E+02 0.257E+01 -.439E+01 0.281E+01 0.371E-04 -.501E-05 -.720E-06
-.755E+01 0.635E+02 -.656E+02 0.926E+01 -.679E+02 0.685E+02 -.171E+01 0.447E+01 -.299E+01 -.399E-04 -.493E-05 -.250E-04
0.385E+02 -.265E+02 -.746E+02 -.407E+02 0.303E+02 0.781E+02 0.220E+01 -.388E+01 -.351E+01 -.250E-04 -.643E-05 -.367E-04
0.680E+02 0.382E+02 -.741E+01 -.721E+02 -.400E+02 0.390E+01 0.403E+01 0.171E+01 0.352E+01 -.982E-05 0.987E-05 0.249E-04
-.853E+02 0.417E+01 0.184E+02 0.905E+02 -.590E+01 -.189E+02 -.532E+01 0.175E+01 0.516E+00 -.798E-05 -.112E-04 0.845E-05
-.146E+02 -.114E+02 0.697E+02 0.117E+02 0.974E+01 -.743E+02 0.289E+01 0.169E+01 0.457E+01 0.737E-04 0.203E-04 0.677E-04
-.316E+02 -.814E+02 0.151E+02 0.316E+02 0.869E+02 -.149E+02 0.878E-02 -.557E+01 -.126E+00 -.649E-05 -.682E-04 0.103E-04
-.571E+02 -.145E+02 0.705E+02 0.619E+02 0.154E+02 -.731E+02 -.485E+01 -.856E+00 0.272E+01 -.373E-04 -.625E-04 0.108E-03
0.228E+02 0.528E+02 0.694E+02 -.248E+02 -.579E+02 -.710E+02 0.200E+01 0.504E+01 0.155E+01 0.655E-04 0.601E-04 0.824E-04
0.416E+02 -.519E+02 0.613E+02 -.453E+02 0.558E+02 -.629E+02 0.364E+01 -.392E+01 0.164E+01 0.744E-04 -.908E-04 0.882E-04
-.325E+02 0.719E+02 0.416E+02 0.333E+02 -.767E+02 -.445E+02 -.827E+00 0.479E+01 0.293E+01 0.311E-04 0.785E-04 0.416E-04
-.732E+02 -.112E+02 0.367E+02 0.765E+02 0.151E+02 -.388E+02 -.328E+01 -.398E+01 0.211E+01 -.896E-05 -.124E-03 0.114E-04
-.448E+02 0.403E+02 -.558E+02 0.462E+02 -.412E+02 0.611E+02 -.138E+01 0.858E+00 -.536E+01 -.194E-04 -.161E-04 -.163E-03
0.439E+02 -.323E+02 -.483E+02 -.434E+02 0.347E+02 0.532E+02 -.483E+00 -.244E+01 -.500E+01 -.701E-04 -.215E-04 -.806E-04
0.359E+02 -.568E+02 0.562E+02 -.354E+02 0.606E+02 -.600E+02 -.513E+00 -.395E+01 0.385E+01 -.566E-04 -.770E-04 0.100E-03
0.840E+02 0.192E+02 0.111E+02 -.891E+02 -.214E+02 -.115E+02 0.519E+01 0.219E+01 0.402E+00 -.129E-04 0.589E-04 0.664E-05
0.563E+02 -.564E+02 0.189E+02 -.602E+02 0.606E+02 -.223E+02 0.383E+01 -.421E+01 0.377E+01 -.605E-04 0.558E-04 -.629E-05
-.325E+02 -.508E+02 -.638E+02 0.367E+02 0.547E+02 0.679E+02 -.426E+01 -.374E+01 -.404E+01 0.566E-05 0.776E-04 0.203E-04
0.114E+03 -.498E+02 -.153E+03 -.129E+03 0.285E+02 0.167E+03 0.144E+02 0.213E+02 -.136E+02 -.261E-03 0.222E-03 0.450E-04
-----------------------------------------------------------------------------------------------
-.351E+01 -.567E+02 0.301E+02 0.000E+00 0.284E-13 0.000E+00 0.353E+01 0.567E+02 -.301E+02 0.181E-03 0.201E-02 -.178E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.45460 4.60031 4.95042 -0.046322 -0.085753 -0.100230
5.41290 6.35767 7.38319 0.150055 0.062123 0.079929
4.91463 5.16444 6.41034 -0.065088 -0.139075 -0.065825
4.37124 7.62169 7.04530 -0.152245 0.070339 -0.127340
5.36674 5.90397 8.93928 0.050050 0.009383 0.121483
6.95124 6.82862 7.15217 0.167661 -0.008991 -0.051867
5.05876 5.68441 3.86950 0.076935 0.122911 0.013258
5.02728 3.09038 4.69258 -0.117546 0.012119 0.031141
2.83619 4.41840 4.83170 -0.146969 0.061039 0.043220
4.48170 8.85210 7.61197 0.327785 -0.024431 -0.030447
4.23947 5.34788 9.62102 -0.012387 0.020924 0.014423
7.48402 7.36076 5.93332 0.015597 0.015299 -0.070165
4.83516 5.59207 2.46029 -0.003781 -0.001399 -0.067546
6.40973 2.75136 4.80221 -0.044101 0.028487 0.012920
1.88935 5.47683 5.01502 -0.009110 0.048379 0.008605
3.43402 9.06684 9.05169 -0.210634 -0.132621 0.206636
5.31804 9.02830 8.29928 0.031840 0.082167 -0.213393
4.00235 9.66902 7.07133 0.071988 -0.050860 -0.074943
4.57727 4.47611 10.20328 -0.002994 0.054776 -0.022886
3.81606 6.10208 10.30344 -0.010406 -0.037100 -0.027224
3.45786 5.02011 8.91786 -0.045633 -0.032538 0.014188
8.52607 7.01593 5.83485 -0.072448 0.017396 0.038412
6.91216 7.02491 5.05112 0.030723 0.013332 0.038264
7.47890 8.46471 5.96357 -0.026987 -0.079609 0.040829
5.78807 5.75978 1.93395 -0.020836 0.005250 0.035648
4.44392 4.60403 2.17145 -0.011199 -0.028061 -0.042216
4.11579 6.36477 2.14237 0.021365 -0.018143 0.021411
6.57094 1.82390 4.23385 0.040621 0.012879 0.030630
7.05126 3.54640 4.38407 0.060887 -0.057373 0.010942
6.68117 2.58478 5.85885 0.032377 0.000136 -0.064023
1.99418 5.95243 6.00716 0.017986 -0.059428 -0.070304
2.00114 6.25884 4.24160 0.016212 -0.070342 0.042111
0.87847 5.04680 4.93478 0.099712 -0.013732 -0.001557
2.24297 10.14913 9.21046 0.010772 0.012048 0.347413
3.43119 10.06336 10.35257 -0.103165 0.153335 0.073794
2.79813 9.49243 9.78176 -0.120715 0.037132 -0.195290
-----------------------------------------------------------------------------------
total drift: 0.020999 0.009347 0.015954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -199.2631544600 eV
energy without entropy= -199.2067355451 energy(sigma->0) = -199.24434816
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.984 0.497 2.114
2 0.632 0.988 0.501 2.121
3 1.230 2.999 0.005 4.234
4 1.244 2.934 0.015 4.193
5 1.236 2.948 0.012 4.196
6 1.237 2.944 0.012 4.192
7 1.239 2.938 0.012 4.189
8 1.238 2.941 0.012 4.191
9 1.238 2.940 0.012 4.189
10 0.677 1.403 0.040 2.119
11 0.667 1.448 0.040 2.154
12 0.666 1.446 0.039 2.151
13 0.666 1.449 0.040 2.155
14 0.667 1.448 0.040 2.155
15 0.665 1.444 0.039 2.149
16 0.153 0.004 0.000 0.157
17 0.163 0.002 0.000 0.165
18 0.164 0.002 0.000 0.166
19 0.167 0.002 0.000 0.169
20 0.166 0.002 0.000 0.168
21 0.167 0.002 0.000 0.169
22 0.166 0.002 0.000 0.169
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.167 0.002 0.000 0.169
26 0.166 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 0.168
31 0.166 0.002 0.000 0.168
32 0.166 0.002 0.000 0.168
33 0.166 0.002 0.000 0.169
34 0.161 0.004 0.000 0.165
35 0.163 0.004 0.000 0.167
36 0.995 2.166 0.020 3.181
--------------------------------------------------
tot 18.23 33.47 1.34 53.03
total amount of memory used by VASP MPI-rank0 155971. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4016. 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): 140.139
User time (sec): 129.495
System time (sec): 10.644
Elapsed time (sec): 142.901
Maximum memory used (kb): 811068.
Average memory used (kb): N/A
Minor page faults: 159791
Major page faults: 9
Voluntary context switches: 7002