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 20:15:03
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 0.380 0.357 0.337- 3 1.63 9 1.64 8 1.64 7 1.65
2 0.450 0.507 0.499- 6 1.64 4 1.64 3 1.65 5 1.66
3 0.417 0.400 0.436- 1 1.63 2 1.65
4 0.365 0.609 0.474- 10 1.43 2 1.64
5 0.454 0.474 0.606- 11 1.40 2 1.66
6 0.581 0.543 0.485- 12 1.43 2 1.64
7 0.432 0.451 0.269- 13 1.43 1 1.65
8 0.428 0.232 0.314- 14 1.43 1 1.64
9 0.244 0.343 0.327- 15 1.43 1 1.64
10 0.363 0.715 0.517- 16 1.10 18 1.10 17 1.10 4 1.43
11 0.364 0.431 0.653- 20 1.12 19 1.13 36 1.40 5 1.40
12 0.617 0.596 0.404- 22 1.10 23 1.10 24 1.10 6 1.43
13 0.420 0.447 0.174- 25 1.10 27 1.10 26 1.10 7 1.43
14 0.544 0.212 0.301- 30 1.10 28 1.10 29 1.10 8 1.43
15 0.171 0.437 0.329- 33 1.10 31 1.10 32 1.10 9 1.43
16 0.284 0.725 0.554- 10 1.10
17 0.432 0.727 0.565- 10 1.10
18 0.368 0.781 0.466- 10 1.10
19 0.385 0.342 0.671- 11 1.13
20 0.362 0.471 0.720- 11 1.12
21 0.201 0.412 0.647- 36 1.02
22 0.699 0.562 0.387- 12 1.10
23 0.558 0.580 0.349- 12 1.10
24 0.624 0.686 0.415- 12 1.10
25 0.503 0.455 0.143- 13 1.10
26 0.381 0.369 0.151- 13 1.10
27 0.367 0.517 0.152- 13 1.10
28 0.556 0.167 0.238- 14 1.10
29 0.593 0.289 0.298- 14 1.10
30 0.576 0.160 0.356- 14 1.10
31 0.186 0.491 0.387- 15 1.10
32 0.180 0.487 0.267- 15 1.10
33 0.085 0.405 0.332- 15 1.10
34 0.232 0.998 0.535- 35 0.75
35 0.255 0.026 0.576- 34 0.75
36 0.264 0.437 0.606- 21 1.02 11 1.40
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)
0.379674360 0.356785200 0.337232480
0.450445500 0.506964370 0.498933310
0.417429400 0.399516310 0.436031890
0.365300190 0.609165830 0.473730540
0.454493000 0.474498340 0.606252480
0.580957270 0.543150570 0.484749890
0.431653500 0.451219770 0.268801090
0.427876200 0.232097790 0.314008050
0.244426470 0.343111680 0.326900250
0.362987960 0.715339140 0.517243700
0.363720870 0.430552910 0.652931970
0.616827980 0.595601520 0.404320660
0.419704380 0.447273960 0.174115970
0.544172300 0.211660620 0.300881670
0.170883340 0.437179420 0.328683160
0.283923570 0.725157730 0.553561060
0.432082660 0.727127630 0.564923210
0.367971270 0.781026370 0.466087920
0.384519800 0.341554550 0.670673580
0.362242020 0.471497600 0.720258650
0.201266890 0.411893600 0.646987090
0.699092350 0.561711400 0.386702720
0.558016690 0.579506030 0.349468080
0.624280220 0.686097730 0.415211200
0.502598970 0.455225850 0.143362480
0.381433000 0.368876030 0.150981210
0.367481210 0.517458950 0.151952480
0.555599440 0.166716070 0.237567160
0.593030120 0.289244480 0.297918050
0.576468790 0.159980960 0.355576450
0.186379280 0.491165900 0.386712400
0.180034050 0.487282210 0.267491530
0.085311930 0.405058660 0.332071900
0.232440220 0.997710040 0.535256940
0.255337920 0.026354880 0.575678120
0.263730500 0.436580900 0.605608050
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)
0.37967436 0.35678520 0.33723248
0.45044550 0.50696437 0.49893331
0.41742940 0.39951631 0.43603189
0.36530019 0.60916583 0.47373054
0.45449300 0.47449834 0.60625248
0.58095727 0.54315057 0.48474989
0.43165350 0.45121977 0.26880109
0.42787620 0.23209779 0.31400805
0.24442647 0.34311168 0.32690025
0.36298796 0.71533914 0.51724370
0.36372087 0.43055291 0.65293197
0.61682798 0.59560152 0.40432066
0.41970438 0.44727396 0.17411597
0.54417230 0.21166062 0.30088167
0.17088334 0.43717942 0.32868316
0.28392357 0.72515773 0.55356106
0.43208266 0.72712763 0.56492321
0.36797127 0.78102637 0.46608792
0.38451980 0.34155455 0.67067358
0.36224202 0.47149760 0.72025865
0.20126689 0.41189360 0.64698709
0.69909235 0.56171140 0.38670272
0.55801669 0.57950603 0.34946808
0.62428022 0.68609773 0.41521120
0.50259897 0.45522585 0.14336248
0.38143300 0.36887603 0.15098121
0.36748121 0.51745895 0.15195248
0.55559944 0.16671607 0.23756716
0.59303012 0.28924448 0.29791805
0.57646879 0.15998096 0.35557645
0.18637928 0.49116590 0.38671240
0.18003405 0.48728221 0.26749153
0.08531193 0.40505866 0.33207190
0.23244022 0.99771004 0.53525694
0.25533792 0.02635488 0.57567812
0.26373050 0.43658090 0.60560805
position of ions in cartesian coordinates (Angst):
4.55609232 4.28142240 5.05848720
5.40534600 6.08357244 7.48399965
5.00915280 4.79419572 6.54047835
4.38360228 7.30998996 7.10595810
5.45391600 5.69398008 9.09378720
6.97148724 6.51780684 7.27124835
5.17984200 5.41463724 4.03201635
5.13451440 2.78517348 4.71012075
2.93311764 4.11734016 4.90350375
4.35585552 8.58406968 7.75865550
4.36465044 5.16663492 9.79397955
7.40193576 7.14721824 6.06480990
5.03645256 5.36728752 2.61173955
6.53006760 2.53992744 4.51322505
2.05060008 5.24615304 4.93024740
3.40708284 8.70189276 8.30341590
5.18499192 8.72553156 8.47384815
4.41565524 9.37231644 6.99131880
4.61423760 4.09865460 10.06010370
4.34690424 5.65797120 10.80387975
2.41520268 4.94272320 9.70480635
8.38910820 6.74053680 5.80054080
6.69620028 6.95407236 5.24202120
7.49136264 8.23317276 6.22816800
6.03118764 5.46271020 2.15043720
4.57719600 4.42651236 2.26471815
4.40977452 6.20950740 2.27928720
6.66719328 2.00059284 3.56350740
7.11636144 3.47093376 4.46877075
6.91762548 1.91977152 5.33364675
2.23655136 5.89399080 5.80068600
2.16040860 5.84738652 4.01237295
1.02374316 4.86070392 4.98107850
2.78928264 11.97252048 8.02885410
3.06405504 0.31625856 8.63517180
3.16476600 5.23897080 9.08412075
--------------------------------------------------------------------------------------------------------
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 155969. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4014. 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 1062 (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) : 0.7880907E+03 (-0.2866951E+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 = 5530.98214225
-Hartree energ DENC = -9106.55658893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.96970938
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.00262440
eigenvalues EBANDS = -620.96775949
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.09069888 eV
energy without entropy = 788.09332327 energy(sigma->0) = 788.09157367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.7527642E+03 (-0.7107742E+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 = 5530.98214225
-Hartree energ DENC = -9106.55658893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.96970938
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.01150670
eigenvalues EBANDS = -1373.72312270
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.32645336 eV
energy without entropy = 35.33796005 energy(sigma->0) = 35.33028892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2397443E+03 (-0.2387602E+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 = 5530.98214225
-Hartree energ DENC = -9106.55658893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.96970938
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.03893903
eigenvalues EBANDS = -1613.44000125
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.41785752 eV
energy without entropy = -204.37891849 energy(sigma->0) = -204.40487784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1352668E+02 (-0.1345088E+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 = 5530.98214225
-Hartree energ DENC = -9106.55658893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.96970938
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05639842
eigenvalues EBANDS = -1626.94921790
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.94453356 eV
energy without entropy = -217.88813514 energy(sigma->0) = -217.92573409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3362339E+00 (-0.3359837E+00)
number of electron 99.0000130 magnetization
augmentation part 6.3764240 magnetization
Broyden mixing:
rms(total) = 0.28286E+01 rms(broyden)= 0.28252E+01
rms(prec ) = 0.31699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9106.55658893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.96970938
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1627.28543140
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.28076748 eV
energy without entropy = -218.22434864 energy(sigma->0) = -218.26196120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1675218E+02 (-0.4514077E+01)
number of electron 99.0000115 magnetization
augmentation part 5.5373984 magnetization
Broyden mixing:
rms(total) = 0.13992E+01 rms(broyden)= 0.13988E+01
rms(prec ) = 0.15136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
1.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9313.62556389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.89587498
PAW double counting = 5513.02105004 -5497.88594411
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1412.71465504
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.52858893 eV
energy without entropy = -201.47217007 energy(sigma->0) = -201.50978264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.2456238E+01 (-0.4786198E+00)
number of electron 99.0000113 magnetization
augmentation part 5.4091832 magnetization
Broyden mixing:
rms(total) = 0.61315E+00 rms(broyden)= 0.61303E+00
rms(prec ) = 0.67465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
1.2092 1.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9405.00533471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16550201
PAW double counting = 7785.23610005 -7770.46508649
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -1323.78418121
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.07235131 eV
energy without entropy = -199.01593240 energy(sigma->0) = -199.05354501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.6667114E+00 (-0.1178535E+00)
number of electron 99.0000114 magnetization
augmentation part 5.4587733 magnetization
Broyden mixing:
rms(total) = 0.15293E+00 rms(broyden)= 0.15287E+00
rms(prec ) = 0.20194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.2374 1.1800 1.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9453.91398581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86475341
PAW double counting = 9194.60707567 -9179.83928751
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1276.90484472
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.40563992 eV
energy without entropy = -198.34922102 energy(sigma->0) = -198.38683362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1218577E+00 (-0.1735839E-01)
number of electron 99.0000113 magnetization
augmentation part 5.4216711 magnetization
Broyden mixing:
rms(total) = 0.67791E-01 rms(broyden)= 0.67744E-01
rms(prec ) = 0.10899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
2.2633 1.9244 1.0315 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9480.45216286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97324508
PAW double counting = 9452.83387647 -9438.16660416
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1251.25278582
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.28378224 eV
energy without entropy = -198.22736334 energy(sigma->0) = -198.26497594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3546625E-01 (-0.7468251E-02)
number of electron 99.0000113 magnetization
augmentation part 5.4162320 magnetization
Broyden mixing:
rms(total) = 0.41245E-01 rms(broyden)= 0.41218E-01
rms(prec ) = 0.72305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.0767 1.9188 1.0495 1.0812 1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9495.60767706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27987549
PAW double counting = 9439.31397436 -9424.60182609
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1236.41331173
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.24831599 eV
energy without entropy = -198.19189710 energy(sigma->0) = -198.22950969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.5040244E-02 (-0.2425373E-02)
number of electron 99.0000113 magnetization
augmentation part 5.4235343 magnetization
Broyden mixing:
rms(total) = 0.23384E-01 rms(broyden)= 0.23372E-01
rms(prec ) = 0.52063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
2.3758 2.3758 1.3054 1.3054 0.9510 0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9502.09311130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28974869
PAW double counting = 9397.30575490 -9382.57537974
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1229.95093735
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.24327575 eV
energy without entropy = -198.18685685 energy(sigma->0) = -198.22446945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.6546175E-02 (-0.1831358E-02)
number of electron 99.0000113 magnetization
augmentation part 5.4249803 magnetization
Broyden mixing:
rms(total) = 0.22877E-01 rms(broyden)= 0.22870E-01
rms(prec ) = 0.34836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
3.0404 2.4418 1.4005 1.0418 0.9450 1.0337 1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9516.70339740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49922862
PAW double counting = 9392.49805012 -9377.75154735
entropy T*S EENTRO = -0.05641890
eigenvalues EBANDS = -1215.55971261
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.23672957 eV
energy without entropy = -198.18031068 energy(sigma->0) = -198.21792327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2302438E-02 (-0.1004861E-02)
number of electron 99.0000113 magnetization
augmentation part 5.4162788 magnetization
Broyden mixing:
rms(total) = 0.10998E-01 rms(broyden)= 0.10977E-01
rms(prec ) = 0.19715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
3.7354 2.3595 1.7683 1.4446 1.0573 1.0573 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9522.83423763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58647119
PAW double counting = 9380.36477534 -9365.62237636
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1209.51431360
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.23903201 eV
energy without entropy = -198.18261311 energy(sigma->0) = -198.22022571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.9209666E-02 (-0.3088107E-03)
number of electron 99.0000113 magnetization
augmentation part 5.4163247 magnetization
Broyden mixing:
rms(total) = 0.58076E-02 rms(broyden)= 0.58000E-02
rms(prec ) = 0.10975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
4.8314 2.5921 2.2260 1.3566 1.0050 1.0050 0.9562 0.9562 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9526.89656815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58667800
PAW double counting = 9388.22247078 -9373.46324364
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1205.47822771
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.24824167 eV
energy without entropy = -198.19182278 energy(sigma->0) = -198.22943538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3863756E-02 (-0.7078155E-04)
number of electron 99.0000113 magnetization
augmentation part 5.4155183 magnetization
Broyden mixing:
rms(total) = 0.43101E-02 rms(broyden)= 0.43087E-02
rms(prec ) = 0.76545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
5.5480 2.7253 2.2345 1.0722 1.0722 1.3340 1.0946 1.0946 1.0577 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9529.02106108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59446718
PAW double counting = 9389.86833937 -9375.10924896
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.36525100
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.25210543 eV
energy without entropy = -198.19568654 energy(sigma->0) = -198.23329913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.5199390E-02 (-0.5597433E-04)
number of electron 99.0000113 magnetization
augmentation part 5.4163213 magnetization
Broyden mixing:
rms(total) = 0.23357E-02 rms(broyden)= 0.23340E-02
rms(prec ) = 0.46713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
6.0825 2.9249 2.4499 1.6986 1.2328 1.2328 0.9873 0.9873 1.1334 0.9400
0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9529.74961772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58136713
PAW double counting = 9391.78398760 -9377.02727778
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.62641310
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.25730482 eV
energy without entropy = -198.20088593 energy(sigma->0) = -198.23849852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3780982E-02 (-0.3347037E-04)
number of electron 99.0000113 magnetization
augmentation part 5.4160472 magnetization
Broyden mixing:
rms(total) = 0.16372E-02 rms(broyden)= 0.16368E-02
rms(prec ) = 0.28630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
6.8664 3.2835 2.3170 2.3170 1.2142 1.2142 1.0988 1.0988 1.0391 1.0391
0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.12705752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57947524
PAW double counting = 9396.70166178 -9381.94765858
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.24815576
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26108580 eV
energy without entropy = -198.20466691 energy(sigma->0) = -198.24227950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1600454E-02 (-0.1254801E-04)
number of electron 99.0000113 magnetization
augmentation part 5.4165396 magnetization
Broyden mixing:
rms(total) = 0.11973E-02 rms(broyden)= 0.11969E-02
rms(prec ) = 0.19116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0166
7.1936 4.1050 2.4180 2.4180 1.6342 1.2586 1.2586 1.0106 1.0106 1.0637
1.0637 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.09242093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56894031
PAW double counting = 9393.82971195 -9379.07499482
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.27457182
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26268626 eV
energy without entropy = -198.20626736 energy(sigma->0) = -198.24387996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.8585468E-03 (-0.6196359E-05)
number of electron 99.0000113 magnetization
augmentation part 5.4163870 magnetization
Broyden mixing:
rms(total) = 0.86835E-03 rms(broyden)= 0.86815E-03
rms(prec ) = 0.12334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0701
7.5936 4.8713 2.5791 2.5791 1.9259 1.0306 1.0306 1.1377 1.1377 1.1199
1.1199 1.0922 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.25190113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57167009
PAW double counting = 9393.68503514 -9378.93040052
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.11859743
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26354480 eV
energy without entropy = -198.20712591 energy(sigma->0) = -198.24473850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3643171E-03 (-0.2566356E-05)
number of electron 99.0000113 magnetization
augmentation part 5.4161887 magnetization
Broyden mixing:
rms(total) = 0.31899E-03 rms(broyden)= 0.31863E-03
rms(prec ) = 0.57666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1119
7.8580 5.4878 2.7956 2.4550 1.7670 1.7670 1.1732 1.1732 1.0319 1.0319
1.1321 1.1321 1.0929 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.27220318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57213162
PAW double counting = 9392.88081058 -9378.12536572
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.09993147
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26390912 eV
energy without entropy = -198.20749023 energy(sigma->0) = -198.24510282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1774649E-03 (-0.1292682E-05)
number of electron 99.0000113 magnetization
augmentation part 5.4161188 magnetization
Broyden mixing:
rms(total) = 0.43406E-03 rms(broyden)= 0.43387E-03
rms(prec ) = 0.54957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1465
8.2390 5.8223 3.1694 2.5909 2.1599 1.7737 1.2579 1.2579 1.0571 1.0571
1.0323 1.0323 1.0607 1.0607 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.30392733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57255402
PAW double counting = 9392.95123841 -9378.19550629
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.06909444
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26408658 eV
energy without entropy = -198.20766769 energy(sigma->0) = -198.24528029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8006398E-04 (-0.4495266E-06)
number of electron 99.0000113 magnetization
augmentation part 5.4161227 magnetization
Broyden mixing:
rms(total) = 0.28629E-03 rms(broyden)= 0.28626E-03
rms(prec ) = 0.34835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1630
8.5166 5.9570 3.4997 2.5472 2.3052 1.8700 1.4283 1.4283 1.1542 1.1542
1.0253 1.0253 1.0796 1.0796 0.8880 0.8880 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.33277726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57264942
PAW double counting = 9392.86187836 -9378.10630975
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.04025648
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26416665 eV
energy without entropy = -198.20774775 energy(sigma->0) = -198.24536035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3100816E-04 (-0.3421597E-06)
number of electron 99.0000113 magnetization
augmentation part 5.4161821 magnetization
Broyden mixing:
rms(total) = 0.11167E-03 rms(broyden)= 0.11146E-03
rms(prec ) = 0.14855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1690
8.6348 6.2145 3.8221 2.7094 2.4401 1.8571 1.1795 1.1795 1.3841 1.2986
1.2986 1.0341 1.0341 1.1016 1.1016 0.9739 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.34267186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57246885
PAW double counting = 9393.01957752 -9378.26420369
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.03001753
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26419766 eV
energy without entropy = -198.20777876 energy(sigma->0) = -198.24539136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1364026E-04 (-0.1134589E-06)
number of electron 99.0000113 magnetization
augmentation part 5.4161940 magnetization
Broyden mixing:
rms(total) = 0.10121E-03 rms(broyden)= 0.10119E-03
rms(prec ) = 0.12167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1770
8.9148 6.4199 4.2248 2.7493 2.4285 1.8268 1.8268 1.2496 1.2496 1.2559
1.2559 1.0299 1.0299 1.1015 1.1015 0.9632 0.9632 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.34578897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57234861
PAW double counting = 9393.10612763 -9378.35078155
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.02676606
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26421130 eV
energy without entropy = -198.20779240 energy(sigma->0) = -198.24540500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5748029E-05 (-0.5148911E-07)
number of electron 99.0000113 magnetization
augmentation part 5.4161940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5530.98214225
-Hartree energ DENC = -9530.34422066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57227862
PAW double counting = 9393.07651800 -9378.32115233
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1202.02828972
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26421705 eV
energy without entropy = -198.20779815 energy(sigma->0) = -198.24541075
--------------------------------------------------------------------------------------------------------
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 -93.5227 2 -93.6435 3 -79.7491 4 -79.6570 5 -80.0169
6 -79.4894 7 -79.7309 8 -79.6489 9 -79.5400 10 -58.8906
11 -60.2074 12 -58.6764 13 -59.0164 14 -58.9041 15 -58.6914
16 -41.1024 17 -41.2154 18 -41.1177 19 -42.0862 20 -42.0443
21 -42.9960 22 -41.0043 23 -40.9449 24 -40.9881 25 -41.2927
26 -41.3387 27 -41.2767 28 -41.1746 29 -41.2597 30 -41.1400
31 -40.8633 32 -41.0105 33 -41.0106 34 -40.8052 35 -40.8064
36 -72.6778
E-fermi : -4.4359 XC(G=0): -1.9306 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3712 2.00000
2 -24.9816 2.00000
3 -24.5058 2.00000
4 -24.1847 2.00000
5 -24.0951 2.00000
6 -24.0744 2.00000
7 -23.5881 2.00000
8 -20.9494 2.00000
9 -16.4970 2.00000
10 -16.2725 2.00000
11 -16.1206 2.00000
12 -15.9459 2.00000
13 -15.7236 2.00000
14 -15.2801 2.00000
15 -13.1283 2.00000
16 -12.1314 2.00000
17 -11.9064 2.00000
18 -11.3852 2.00000
19 -11.2839 2.00000
20 -11.2376 2.00000
21 -10.9907 2.00000
22 -10.8746 2.00000
23 -10.7381 2.00000
24 -10.2740 2.00000
25 -10.2154 2.00000
26 -9.9795 2.00000
27 -9.9695 2.00000
28 -9.8869 2.00000
29 -9.8753 2.00000
30 -9.7588 2.00000
31 -9.6644 2.00000
32 -9.6252 2.00000
33 -9.5273 2.00000
34 -9.5099 2.00000
35 -7.9424 2.00000
36 -7.8432 2.00000
37 -7.5596 2.00000
38 -7.2950 2.00000
39 -6.9809 2.00000
40 -6.7887 2.00000
41 -6.5864 2.00000
42 -6.4707 2.00000
43 -6.4023 2.00000
44 -6.2772 2.00000
45 -6.0990 2.00000
46 -6.0113 2.00000
47 -5.8586 2.00000
48 -5.6433 2.00000
49 -5.4913 2.00000
50 -4.4360 1.00139
51 -0.2231 -0.00000
52 0.1404 -0.00000
53 0.3824 -0.00000
54 0.5469 -0.00000
55 0.6193 -0.00000
56 0.7154 -0.00000
57 0.9878 0.00000
58 1.0075 0.00000
59 1.0850 0.00000
60 1.1997 0.00000
61 1.3170 0.00000
62 1.3661 0.00000
63 1.4571 0.00000
64 1.4729 0.00000
65 1.5397 0.00000
66 1.6573 0.00000
67 1.7348 0.00000
68 1.7678 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3711 2.00000
2 -24.9816 2.00000
3 -24.5058 2.00000
4 -24.1846 2.00000
5 -24.0950 2.00000
6 -24.0743 2.00000
7 -23.5881 2.00000
8 -20.9493 2.00000
9 -16.4970 2.00000
10 -16.2724 2.00000
11 -16.1205 2.00000
12 -15.9459 2.00000
13 -15.7236 2.00000
14 -15.2799 2.00000
15 -13.1282 2.00000
16 -12.1313 2.00000
17 -11.9061 2.00000
18 -11.3851 2.00000
19 -11.2839 2.00000
20 -11.2375 2.00000
21 -10.9905 2.00000
22 -10.8744 2.00000
23 -10.7379 2.00000
24 -10.2740 2.00000
25 -10.2152 2.00000
26 -9.9796 2.00000
27 -9.9692 2.00000
28 -9.8868 2.00000
29 -9.8752 2.00000
30 -9.7585 2.00000
31 -9.6642 2.00000
32 -9.6251 2.00000
33 -9.5272 2.00000
34 -9.5098 2.00000
35 -7.9422 2.00000
36 -7.8429 2.00000
37 -7.5594 2.00000
38 -7.2951 2.00000
39 -6.9810 2.00000
40 -6.7879 2.00000
41 -6.5865 2.00000
42 -6.4712 2.00000
43 -6.4021 2.00000
44 -6.2770 2.00000
45 -6.0987 2.00000
46 -6.0107 2.00000
47 -5.8585 2.00000
48 -5.6427 2.00000
49 -5.4913 2.00000
50 -4.4359 1.00057
51 -0.1053 -0.00000
52 0.0973 -0.00000
53 0.3294 -0.00000
54 0.4766 -0.00000
55 0.5993 -0.00000
56 0.7182 -0.00000
57 0.9123 0.00000
58 0.9859 0.00000
59 1.0302 0.00000
60 1.1237 0.00000
61 1.1807 0.00000
62 1.3418 0.00000
63 1.4850 0.00000
64 1.5127 0.00000
65 1.6849 0.00000
66 1.7750 0.00000
67 1.7946 0.00000
68 1.8252 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3711 2.00000
2 -24.9816 2.00000
3 -24.5058 2.00000
4 -24.1846 2.00000
5 -24.0949 2.00000
6 -24.0743 2.00000
7 -23.5880 2.00000
8 -20.9493 2.00000
9 -16.4970 2.00000
10 -16.2724 2.00000
11 -16.1205 2.00000
12 -15.9459 2.00000
13 -15.7236 2.00000
14 -15.2800 2.00000
15 -13.1283 2.00000
16 -12.1314 2.00000
17 -11.9063 2.00000
18 -11.3853 2.00000
19 -11.2838 2.00000
20 -11.2374 2.00000
21 -10.9904 2.00000
22 -10.8741 2.00000
23 -10.7379 2.00000
24 -10.2740 2.00000
25 -10.2153 2.00000
26 -9.9795 2.00000
27 -9.9698 2.00000
28 -9.8858 2.00000
29 -9.8756 2.00000
30 -9.7587 2.00000
31 -9.6644 2.00000
32 -9.6251 2.00000
33 -9.5274 2.00000
34 -9.5091 2.00000
35 -7.9423 2.00000
36 -7.8429 2.00000
37 -7.5596 2.00000
38 -7.2948 2.00000
39 -6.9809 2.00000
40 -6.7883 2.00000
41 -6.5862 2.00000
42 -6.4707 2.00000
43 -6.4019 2.00000
44 -6.2769 2.00000
45 -6.0987 2.00000
46 -6.0111 2.00000
47 -5.8584 2.00000
48 -5.6430 2.00000
49 -5.4914 2.00000
50 -4.4357 0.99876
51 -0.1174 -0.00000
52 0.1578 -0.00000
53 0.2565 -0.00000
54 0.4719 -0.00000
55 0.6160 -0.00000
56 0.7476 -0.00000
57 0.8774 -0.00000
58 0.9451 0.00000
59 0.9991 0.00000
60 1.1591 0.00000
61 1.2214 0.00000
62 1.3670 0.00000
63 1.4852 0.00000
64 1.6024 0.00000
65 1.6644 0.00000
66 1.7175 0.00000
67 1.8220 0.00000
68 1.8809 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3710 2.00000
2 -24.9815 2.00000
3 -24.5057 2.00000
4 -24.1845 2.00000
5 -24.0949 2.00000
6 -24.0742 2.00000
7 -23.5879 2.00000
8 -20.9492 2.00000
9 -16.4970 2.00000
10 -16.2723 2.00000
11 -16.1205 2.00000
12 -15.9458 2.00000
13 -15.7236 2.00000
14 -15.2799 2.00000
15 -13.1282 2.00000
16 -12.1312 2.00000
17 -11.9061 2.00000
18 -11.3853 2.00000
19 -11.2838 2.00000
20 -11.2373 2.00000
21 -10.9904 2.00000
22 -10.8741 2.00000
23 -10.7378 2.00000
24 -10.2738 2.00000
25 -10.2152 2.00000
26 -9.9797 2.00000
27 -9.9696 2.00000
28 -9.8856 2.00000
29 -9.8754 2.00000
30 -9.7586 2.00000
31 -9.6643 2.00000
32 -9.6251 2.00000
33 -9.5275 2.00000
34 -9.5091 2.00000
35 -7.9422 2.00000
36 -7.8427 2.00000
37 -7.5593 2.00000
38 -7.2950 2.00000
39 -6.9810 2.00000
40 -6.7877 2.00000
41 -6.5863 2.00000
42 -6.4712 2.00000
43 -6.4018 2.00000
44 -6.2765 2.00000
45 -6.0984 2.00000
46 -6.0105 2.00000
47 -5.8581 2.00000
48 -5.6426 2.00000
49 -5.4913 2.00000
50 -4.4358 0.99928
51 -0.0182 -0.00000
52 0.2126 -0.00000
53 0.2763 -0.00000
54 0.4654 -0.00000
55 0.5281 -0.00000
56 0.5954 -0.00000
57 0.7010 -0.00000
58 0.8407 -0.00000
59 0.9825 0.00000
60 1.1228 0.00000
61 1.2150 0.00000
62 1.3617 0.00000
63 1.4558 0.00000
64 1.5997 0.00000
65 1.7156 0.00000
66 1.8707 0.00000
67 1.9655 0.00000
68 2.0200 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
19.597 27.349 -0.001 0.006 0.002 -0.002 0.011 0.003
27.349 38.172 -0.002 0.008 0.002 -0.003 0.016 0.004
-0.001 -0.002 4.345 0.000 0.001 8.105 0.001 0.002
0.006 0.008 0.000 4.344 0.000 0.001 8.103 0.001
0.002 0.002 0.001 0.000 4.344 0.002 0.001 8.103
-0.002 -0.003 8.105 0.001 0.002 15.131 0.001 0.003
0.011 0.016 0.001 8.103 0.001 0.001 15.127 0.002
0.003 0.004 0.002 0.001 8.103 0.003 0.002 15.127
total augmentation occupancy for first ion, spin component: 1
12.891 -6.839 -0.009 0.101 0.042 0.004 -0.024 -0.013
-6.839 3.800 0.017 -0.104 -0.036 -0.006 0.021 0.009
-0.009 0.017 5.986 0.234 0.220 -1.982 -0.093 -0.112
0.101 -0.104 0.234 5.787 0.134 -0.093 -1.886 -0.059
0.042 -0.036 0.220 0.134 5.933 -0.112 -0.059 -1.932
0.004 -0.006 -1.982 -0.093 -0.112 0.679 0.036 0.046
-0.024 0.021 -0.093 -1.886 -0.059 0.036 0.638 0.023
-0.013 0.009 -0.112 -0.059 -1.932 0.046 0.023 0.656
------------------------ 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 2091.12296 2226.54618 1213.30751 89.02824 466.89857 -376.33897
Hartree 3369.13292 3657.16380 2504.04921 95.88431 452.10778 -280.13856
E(xc) -411.21776 -412.01471 -411.34842 0.13135 -0.09776 -0.15647
Local -6561.26229 -6999.76674 -4822.75108 -184.19100 -917.77411 645.21626
n-local -199.15979 -199.25780 -201.68095 -2.82787 0.76265 -2.98511
augment 38.70849 39.11568 38.87143 0.37236 -0.04784 0.99974
Kinetic 1650.14408 1663.87863 1655.86822 2.27339 -3.21975 12.08204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4613371 -7.2648921 -6.6140110 0.6707788 -1.3704602 -1.3210609
in kB -4.0509401 -5.3887248 -4.9059345 0.4975493 -1.0165371 -0.9798953
external PRESSURE = -4.7818664 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
-----------------------------------------------------------------------------------------------
0.278E+02 0.753E+02 0.422E+02 -.282E+02 -.748E+02 -.444E+02 0.330E+00 -.498E+00 0.215E+01 -.167E-05 0.107E-03 -.326E-04
-.381E+02 -.122E+02 -.653E+02 0.398E+02 0.152E+02 0.648E+02 -.170E+01 -.319E+01 0.419E+00 -.121E-03 0.185E-03 -.547E-04
-.281E+02 0.171E+03 -.980E+02 0.295E+02 -.186E+03 0.110E+03 -.127E+01 0.155E+02 -.113E+02 -.643E-04 0.140E-03 -.149E-03
0.168E+03 -.180E+03 0.620E+02 -.189E+03 0.170E+03 -.874E+02 0.213E+02 0.923E+01 0.255E+02 -.193E-04 0.683E-03 0.272E-03
-.216E+03 0.268E+01 -.299E+03 0.249E+03 0.491E+01 0.311E+03 -.328E+02 -.765E+01 -.118E+02 -.712E-03 -.139E-03 0.236E-03
-.316E+03 -.404E+02 -.164E+03 0.338E+03 0.322E+02 0.192E+03 -.213E+02 0.813E+01 -.285E+02 0.236E-03 0.476E-03 -.828E-03
-.103E+03 -.158E+03 0.178E+03 0.119E+03 0.182E+03 -.160E+03 -.162E+02 -.242E+02 -.182E+02 -.980E-04 -.121E-03 -.457E-03
0.566E+02 0.316E+03 0.848E+02 -.827E+02 -.341E+03 -.871E+02 0.260E+02 0.252E+02 0.235E+01 0.763E-03 -.192E-03 -.824E-04
0.253E+03 0.223E+03 0.926E+02 -.264E+03 -.257E+03 -.966E+02 0.110E+02 0.341E+02 0.402E+01 -.496E-03 0.710E-03 0.999E-04
0.517E+02 -.242E+03 -.943E+02 -.522E+02 0.248E+03 0.971E+02 0.526E+00 -.608E+01 -.290E+01 -.700E-05 0.130E-03 -.370E-04
0.360E+02 0.890E+02 -.272E+03 -.390E+02 -.912E+02 0.276E+03 0.292E+01 0.216E+01 -.438E+01 -.112E-03 0.675E-04 -.102E-03
-.188E+03 -.135E+03 0.125E+03 0.190E+03 0.138E+03 -.131E+03 -.201E+01 -.288E+01 0.586E+01 -.101E-04 0.339E-04 -.116E-03
-.832E+01 -.409E+02 0.287E+03 0.777E+01 0.409E+02 -.293E+03 0.546E+00 -.441E-01 0.652E+01 0.192E-04 -.762E-04 0.196E-03
-.201E+03 0.147E+03 0.717E+02 0.207E+03 -.148E+03 -.726E+02 -.644E+01 0.156E+01 0.809E+00 0.293E-03 -.844E-04 -.322E-04
0.230E+03 -.924E+02 0.557E+02 -.235E+03 0.977E+02 -.551E+02 0.435E+01 -.536E+01 -.585E+00 -.133E-03 0.104E-03 0.123E-03
0.658E+02 -.417E+02 -.465E+02 -.707E+02 0.423E+02 0.493E+02 0.486E+01 -.619E+00 -.279E+01 0.995E-04 0.484E-05 -.705E-04
-.401E+02 -.523E+02 -.613E+02 0.443E+02 0.530E+02 0.649E+02 -.415E+01 -.802E+00 -.363E+01 -.986E-04 0.976E-05 -.997E-04
0.535E+01 -.760E+02 0.329E+02 -.504E+01 0.801E+02 -.368E+02 -.291E+00 -.403E+01 0.391E+01 -.665E-05 -.580E-04 0.770E-04
-.114E+02 0.783E+02 -.559E+02 0.124E+02 -.831E+02 0.571E+02 -.117E+01 0.482E+01 -.119E+01 -.357E-04 0.105E-03 -.595E-04
0.624E+01 -.211E+02 -.966E+02 -.639E+01 0.235E+02 0.101E+03 0.287E-01 -.228E+01 -.469E+01 -.151E-04 -.244E-04 -.139E-03
0.853E+02 0.272E+02 -.638E+02 -.913E+02 -.295E+02 0.684E+02 0.554E+01 0.205E+01 -.419E+01 -.182E-04 0.167E-04 0.480E-05
-.846E+02 0.469E+01 0.278E+02 0.897E+02 -.674E+01 -.292E+02 -.505E+01 0.209E+01 0.135E+01 -.119E-03 0.294E-04 0.429E-04
-.640E+01 -.255E+02 0.673E+02 0.286E+01 0.245E+02 -.717E+02 0.363E+01 0.101E+01 0.430E+01 0.811E-04 0.282E-04 0.130E-03
-.367E+02 -.830E+02 0.575E+01 0.372E+02 0.885E+02 -.499E+01 -.461E+00 -.550E+01 -.825E+00 -.445E-04 -.148E-03 -.986E-05
-.615E+02 -.125E+02 0.689E+02 0.666E+02 0.130E+02 -.713E+02 -.508E+01 -.492E+00 0.237E+01 -.899E-04 -.254E-04 0.101E-03
0.255E+02 0.478E+02 0.734E+02 -.278E+02 -.526E+02 -.752E+02 0.233E+01 0.475E+01 0.183E+01 0.591E-04 0.852E-04 0.960E-04
0.348E+02 -.577E+02 0.631E+02 -.380E+02 0.620E+02 -.648E+02 0.318E+01 -.430E+01 0.170E+01 0.752E-04 -.920E-04 0.908E-04
-.326E+02 0.527E+02 0.692E+02 0.333E+02 -.555E+02 -.740E+02 -.714E+00 0.276E+01 0.484E+01 -.380E-05 0.403E-04 0.118E-03
-.743E+02 -.180E+02 0.202E+02 0.774E+02 0.228E+02 -.204E+02 -.306E+01 -.470E+01 0.241E+00 -.556E-04 -.115E-03 0.447E-05
-.491E+02 0.588E+02 -.368E+02 0.511E+02 -.621E+02 0.411E+02 -.200E+01 0.319E+01 -.422E+01 -.579E-04 0.588E-04 -.106E-03
0.421E+02 -.472E+02 -.334E+02 -.411E+02 0.505E+02 0.380E+02 -.930E+00 -.337E+01 -.451E+01 -.303E-04 -.798E-04 -.891E-04
0.363E+02 -.481E+02 0.683E+02 -.358E+02 0.511E+02 -.729E+02 -.522E+00 -.306E+01 0.461E+01 -.285E-04 -.828E-04 0.152E-03
0.868E+02 0.152E+02 0.729E+01 -.921E+02 -.172E+02 -.701E+01 0.531E+01 0.199E+01 -.281E+00 0.101E-03 0.519E-04 0.670E-05
0.195E+02 0.103E+02 0.532E+01 -.214E+02 -.126E+02 -.949E+01 0.186E+01 0.230E+01 0.412E+01 0.534E-04 -.211E-04 0.158E-04
0.228E+01 -.456E+01 -.309E+02 -.400E+00 0.692E+01 0.350E+02 -.186E+01 -.234E+01 -.408E+01 0.277E-04 -.412E-04 -.183E-04
0.270E+03 0.394E+02 -.909E+02 -.275E+03 -.302E+02 0.607E+02 0.547E+01 -.902E+01 0.302E+02 0.446E-03 0.133E-03 0.673E-04
-----------------------------------------------------------------------------------------------
0.771E+01 -.305E+02 0.102E+01 0.000E+00 -.139E-12 -.284E-13 -.771E+01 0.305E+02 -.102E+01 -.126E-03 0.190E-02 -.651E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55609 4.28142 5.05849 -0.114701 -0.000731 -0.077110
5.40535 6.08357 7.48400 0.015618 -0.248793 -0.102568
5.00915 4.79420 6.54048 0.079403 0.341458 0.283149
4.38360 7.30999 7.10596 -0.024060 0.063768 0.022060
5.45392 5.69398 9.09379 0.171748 -0.053999 -0.127358
6.97149 6.51781 7.27125 0.009372 -0.038199 0.115203
5.17984 5.41464 4.03202 0.031194 0.050240 -0.052577
5.13451 2.78517 4.71012 -0.007288 0.107053 0.069822
2.93312 4.11734 4.90350 0.106732 0.012637 0.005906
4.35586 8.58407 7.75866 0.018515 -0.001064 -0.098490
4.36465 5.16663 9.79398 -0.117499 -0.027671 -0.113928
7.40194 7.14722 6.06481 0.012032 0.002871 -0.020341
5.03645 5.36729 2.61174 -0.000673 -0.005548 0.030671
6.53007 2.53993 4.51323 -0.066949 -0.026677 -0.003245
2.05060 5.24615 4.93025 0.014935 -0.039835 0.004892
3.40708 8.70189 8.30342 -0.044854 -0.066025 0.004714
5.18499 8.72553 8.47385 0.019230 -0.082939 -0.061224
4.41566 9.37232 6.99132 0.014810 -0.013276 0.022939
4.61424 4.09865 10.06010 -0.079987 -0.021592 -0.046304
4.34690 5.65797 10.80388 -0.117598 0.064492 -0.068019
2.41520 4.94272 9.70481 -0.528093 -0.266396 0.345441
8.38911 6.74054 5.80054 0.021224 0.032463 -0.040243
6.69620 6.95407 5.24202 0.094731 0.072150 -0.123474
7.49136 8.23317 6.22817 0.033034 0.024764 -0.064673
6.03119 5.46271 2.15044 0.010093 0.008590 -0.027266
4.57720 4.42651 2.26472 -0.002847 -0.009047 0.015455
4.40977 6.20951 2.27929 -0.006606 0.010679 -0.022723
6.66719 2.00059 3.56351 -0.026490 -0.030919 0.002640
7.11636 3.47093 4.46877 0.037080 0.054802 0.007417
6.91763 1.91977 5.33365 0.011233 -0.035484 0.053440
2.23655 5.89399 5.80069 0.013289 -0.016050 0.056869
2.16041 5.84739 4.01237 -0.020194 0.011088 -0.013700
1.02374 4.86070 4.98108 -0.028102 -0.005308 0.004018
2.78928 11.97252 8.02885 -0.022117 -0.026524 -0.053782
3.06406 0.31626 8.63517 0.026401 0.022584 0.052171
3.16477 5.23897 9.08412 0.467385 0.136436 0.020217
-----------------------------------------------------------------------------------
total drift: -0.005706 -0.002228 0.003491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.2642170452 eV
energy without entropy= -198.2077981507 energy(sigma->0) = -198.24541075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.977 0.488 2.098
2 0.629 0.964 0.478 2.070
3 1.232 2.982 0.005 4.219
4 1.239 2.936 0.012 4.187
5 1.243 2.944 0.013 4.200
6 1.241 2.938 0.013 4.191
7 1.239 2.937 0.012 4.189
8 1.239 2.935 0.012 4.186
9 1.239 2.934 0.012 4.186
10 0.666 1.446 0.040 2.152
11 0.668 1.437 0.062 2.167
12 0.667 1.453 0.040 2.160
13 0.666 1.449 0.040 2.156
14 0.666 1.450 0.040 2.156
15 0.667 1.449 0.040 2.156
16 0.167 0.002 0.000 0.169
17 0.166 0.002 0.000 0.168
18 0.167 0.002 0.000 0.169
19 0.157 0.002 0.000 0.159
20 0.159 0.002 0.000 0.161
21 0.165 0.004 0.000 0.170
22 0.167 0.002 0.000 0.169
23 0.166 0.002 0.000 0.168
24 0.167 0.002 0.000 0.169
25 0.167 0.002 0.000 0.169
26 0.166 0.002 0.000 0.168
27 0.167 0.002 0.000 0.169
28 0.167 0.002 0.000 0.169
29 0.167 0.002 0.000 0.169
30 0.167 0.002 0.000 0.169
31 0.166 0.002 0.000 0.168
32 0.167 0.002 0.000 0.169
33 0.167 0.002 0.000 0.169
34 0.157 0.001 0.000 0.158
35 0.157 0.001 0.000 0.159
36 1.031 2.038 0.021 3.091
--------------------------------------------------
tot 18.26 33.31 1.33 52.90
total amount of memory used by VASP MPI-rank0 155969. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4014. 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): 148.199
User time (sec): 132.988
System time (sec): 15.211
Elapsed time (sec): 151.542
Maximum memory used (kb): 767860.
Average memory used (kb): N/A
Minor page faults: 156791
Major page faults: 9
Voluntary context switches: 5225