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 20:31:52
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 0.379 0.368 0.330- 3 1.64 9 1.64 8 1.64 7 1.65
2 0.464 0.518 0.486- 3 1.63 4 1.64 6 1.64 5 1.66
3 0.417 0.412 0.429- 2 1.63 1 1.64
4 0.390 0.629 0.459- 10 1.42 2 1.64
5 0.458 0.491 0.594- 11 1.40 2 1.66
6 0.597 0.538 0.468- 12 1.44 2 1.64
7 0.428 0.462 0.260- 13 1.43 1 1.65
8 0.428 0.244 0.309- 14 1.43 1 1.64
9 0.244 0.350 0.320- 15 1.43 1 1.64
10 0.363 0.716 0.520- 17 1.10 18 1.10 16 1.11 4 1.42
11 0.360 0.456 0.637- 20 1.12 19 1.13 36 1.40 5 1.40
12 0.636 0.593 0.389- 22 1.10 23 1.10 24 1.11 6 1.44
13 0.413 0.458 0.166- 27 1.10 25 1.10 26 1.10 7 1.43
14 0.545 0.220 0.305- 28 1.10 30 1.10 29 1.10 8 1.43
15 0.164 0.439 0.327- 33 1.10 31 1.10 32 1.10 9 1.43
16 0.307 0.685 0.574- 10 1.11
17 0.437 0.752 0.551- 10 1.10
18 0.318 0.780 0.483- 10 1.10
19 0.366 0.364 0.649- 11 1.13
20 0.360 0.492 0.706- 11 1.12
21 0.199 0.450 0.630- 36 1.03
22 0.719 0.560 0.373- 12 1.10
23 0.579 0.578 0.332- 12 1.10
24 0.641 0.684 0.401- 12 1.11
25 0.495 0.462 0.133- 13 1.10
26 0.370 0.381 0.145- 13 1.10
27 0.364 0.530 0.145- 13 1.10
28 0.555 0.140 0.271- 14 1.10
29 0.591 0.285 0.268- 14 1.10
30 0.581 0.214 0.373- 14 1.10
31 0.170 0.482 0.392- 15 1.10
32 0.176 0.500 0.273- 15 1.10
33 0.081 0.402 0.320- 15 1.10
34 0.211 0.850 0.648- 35 0.75
35 0.257 0.867 0.679- 34 0.75
36 0.261 0.487 0.594- 21 1.03 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)
0.378601760 0.368260100 0.330272940
0.463509390 0.518391720 0.486173410
0.417152770 0.412438200 0.428683840
0.390135980 0.628629800 0.459345990
0.458363450 0.490597790 0.594248810
0.596857700 0.537983520 0.468309590
0.428257630 0.462335960 0.260466120
0.428152770 0.243794470 0.309237360
0.243959490 0.350409000 0.320468070
0.362951390 0.715593170 0.520047290
0.359972200 0.456479430 0.636804080
0.635524790 0.593005300 0.389024690
0.413205010 0.457940500 0.166180590
0.544607040 0.220438420 0.305172240
0.164429980 0.438907140 0.326829680
0.307276350 0.685151000 0.573731690
0.437204130 0.752095110 0.551456020
0.317504140 0.780069440 0.482649630
0.365553690 0.364006810 0.648955190
0.360202070 0.492364810 0.706036470
0.198830040 0.450351160 0.630317500
0.718887400 0.559789330 0.373235480
0.578800940 0.577668200 0.332402110
0.641163380 0.683756020 0.400731670
0.495195250 0.461512150 0.133274740
0.370426780 0.381297040 0.144513780
0.363801040 0.530409500 0.144530470
0.555144090 0.140393000 0.270573460
0.590695530 0.284969130 0.267910890
0.580590430 0.213661920 0.372521000
0.170364330 0.481815690 0.391590290
0.176343540 0.500232270 0.272873790
0.080850630 0.402381000 0.319970650
0.210876970 0.850289820 0.647978800
0.257022720 0.867039790 0.678811250
0.261378920 0.486887420 0.593537820
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)
0.37860176 0.36826010 0.33027294
0.46350939 0.51839172 0.48617341
0.41715277 0.41243820 0.42868384
0.39013598 0.62862980 0.45934599
0.45836345 0.49059779 0.59424881
0.59685770 0.53798352 0.46830959
0.42825763 0.46233596 0.26046612
0.42815277 0.24379447 0.30923736
0.24395949 0.35040900 0.32046807
0.36295139 0.71559317 0.52004729
0.35997220 0.45647943 0.63680408
0.63552479 0.59300530 0.38902469
0.41320501 0.45794050 0.16618059
0.54460704 0.22043842 0.30517224
0.16442998 0.43890714 0.32682968
0.30727635 0.68515100 0.57373169
0.43720413 0.75209511 0.55145602
0.31750414 0.78006944 0.48264963
0.36555369 0.36400681 0.64895519
0.36020207 0.49236481 0.70603647
0.19883004 0.45035116 0.63031750
0.71888740 0.55978933 0.37323548
0.57880094 0.57766820 0.33240211
0.64116338 0.68375602 0.40073167
0.49519525 0.46151215 0.13327474
0.37042678 0.38129704 0.14451378
0.36380104 0.53040950 0.14453047
0.55514409 0.14039300 0.27057346
0.59069553 0.28496913 0.26791089
0.58059043 0.21366192 0.37252100
0.17036433 0.48181569 0.39159029
0.17634354 0.50023227 0.27287379
0.08085063 0.40238100 0.31997065
0.21087697 0.85028982 0.64797880
0.25702272 0.86703979 0.67881125
0.26137892 0.48688742 0.59353782
position of ions in cartesian coordinates (Angst):
4.54322112 4.41912120 4.95409410
5.56211268 6.22070064 7.29260115
5.00583324 4.94925840 6.43025760
4.68163176 7.54355760 6.89018985
5.50036140 5.88717348 8.91373215
7.16229240 6.45580224 7.02464385
5.13909156 5.54803152 3.90699180
5.13783324 2.92553364 4.63856040
2.92751388 4.20490800 4.80702105
4.35541668 8.58711804 7.80070935
4.31966640 5.47775316 9.55206120
7.62629748 7.11606360 5.83537035
4.95846012 5.49528600 2.49270885
6.53528448 2.64526104 4.57758360
1.97315976 5.26688568 4.90244520
3.68731620 8.22181200 8.60597535
5.24644956 9.02514132 8.27184030
3.81004968 9.36083328 7.23974445
4.38664428 4.36808172 9.73432785
4.32242484 5.90837772 10.59054705
2.38596048 5.40421392 9.45476250
8.62664880 6.71747196 5.59853220
6.94561128 6.93201840 4.98603165
7.69396056 8.20507224 6.01097505
5.94234300 5.53814580 1.99912110
4.44512136 4.57556448 2.16770670
4.36561248 6.36491400 2.16795705
6.66172908 1.68471600 4.05860190
7.08834636 3.41962956 4.01866335
6.96708516 2.56394304 5.58781500
2.04437196 5.78178828 5.87385435
2.11612248 6.00278724 4.09310685
0.97020756 4.82857200 4.79955975
2.53052364 10.20347784 9.71968200
3.08427264 10.40447748 10.18216875
3.13654704 5.84264904 8.90306730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 24
IXMIN= -20 IYMIN= -20 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 49
(NGX =120 NGY =120 NGZ =160)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2428
Maximum index for augmentation-charges 1102 (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) : 0.7794816E+03 (-0.2878121E+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 = 5550.22644536
-Hartree energ DENC = -9125.78523141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05944793
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.01757601
eigenvalues EBANDS = -629.66732207
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.48158385 eV
energy without entropy = 779.49915986 energy(sigma->0) = 779.48744252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7456521E+03 (-0.7044315E+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 = 5550.22644536
-Hartree energ DENC = -9125.78523141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05944793
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.01492333
eigenvalues EBANDS = -1375.32210516
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.82945345 eV
energy without entropy = 33.84437678 energy(sigma->0) = 33.83442789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2383424E+03 (-0.2373491E+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 = 5550.22644536
-Hartree energ DENC = -9125.78523141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05944793
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05233430
eigenvalues EBANDS = -1613.62714094
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.51299330 eV
energy without entropy = -204.46065900 energy(sigma->0) = -204.49554854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1336202E+02 (-0.1330784E+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 = 5550.22644536
-Hartree energ DENC = -9125.78523141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05944793
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05640537
eigenvalues EBANDS = -1626.98508929
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.87501272 eV
energy without entropy = -217.81860736 energy(sigma->0) = -217.85621093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3305504E+00 (-0.3303607E+00)
number of electron 98.9999962 magnetization
augmentation part 6.3757403 magnetization
Broyden mixing:
rms(total) = 0.28312E+01 rms(broyden)= 0.28278E+01
rms(prec ) = 0.31714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9125.78523141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05944793
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641873
eigenvalues EBANDS = -1627.31562634
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.20556313 eV
energy without entropy = -218.14914441 energy(sigma->0) = -218.18675689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1666695E+02 (-0.4543710E+01)
number of electron 98.9999970 magnetization
augmentation part 5.5350302 magnetization
Broyden mixing:
rms(total) = 0.13998E+01 rms(broyden)= 0.13993E+01
rms(prec ) = 0.15134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
1.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9332.39410351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.94675687
PAW double counting = 5520.48301729 -5505.35577028
entropy T*S EENTRO = -0.05641850
eigenvalues EBANDS = -1413.24347001
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.53861709 eV
energy without entropy = -201.48219859 energy(sigma->0) = -201.51981092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.2426007E+01 (-0.4753759E+00)
number of electron 98.9999970 magnetization
augmentation part 5.4074493 magnetization
Broyden mixing:
rms(total) = 0.61371E+00 rms(broyden)= 0.61359E+00
rms(prec ) = 0.67488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
1.2087 1.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9423.07906894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17491218
PAW double counting = 7801.47880469 -7786.71467667
entropy T*S EENTRO = -0.05641879
eigenvalues EBANDS = -1324.99753333
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.11260981 eV
energy without entropy = -199.05619102 energy(sigma->0) = -199.09380355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6634831E+00 (-0.1188239E+00)
number of electron 98.9999969 magnetization
augmentation part 5.4578456 magnetization
Broyden mixing:
rms(total) = 0.15194E+00 rms(broyden)= 0.15188E+00
rms(prec ) = 0.20058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
2.2391 1.1794 1.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9471.83222545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86515556
PAW double counting = 9226.04565579 -9211.28690498
entropy T*S EENTRO = -0.05641877
eigenvalues EBANDS = -1278.26575992
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.44912672 eV
energy without entropy = -198.39270795 energy(sigma->0) = -198.43032047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1208249E+00 (-0.1660073E-01)
number of electron 98.9999969 magnetization
augmentation part 5.4223338 magnetization
Broyden mixing:
rms(total) = 0.66449E-01 rms(broyden)= 0.66407E-01
rms(prec ) = 0.10789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
2.2936 1.9146 1.0408 1.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9498.27620531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97124290
PAW double counting = 9483.91645429 -9469.25958714
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1252.70515889
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.32830185 eV
energy without entropy = -198.27188309 energy(sigma->0) = -198.30949560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.3472918E-01 (-0.8290264E-02)
number of electron 98.9999969 magnetization
augmentation part 5.4140159 magnetization
Broyden mixing:
rms(total) = 0.43482E-01 rms(broyden)= 0.43451E-01
rms(prec ) = 0.73141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
2.1002 1.9241 1.0217 1.0315 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9513.97162527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30021799
PAW double counting = 9478.09227590 -9463.39556906
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1237.34382453
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.29357267 eV
energy without entropy = -198.23715391 energy(sigma->0) = -198.27476642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.2964697E-02 (-0.2860295E-02)
number of electron 98.9999969 magnetization
augmentation part 5.4232445 magnetization
Broyden mixing:
rms(total) = 0.24910E-01 rms(broyden)= 0.24895E-01
rms(prec ) = 0.53209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
2.3385 2.3385 1.2955 1.2955 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9519.35962318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27093738
PAW double counting = 9426.88154210 -9412.16246856
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1231.94594800
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.29060797 eV
energy without entropy = -198.23418921 energy(sigma->0) = -198.27180172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.5809040E-02 (-0.2012009E-02)
number of electron 98.9999969 magnetization
augmentation part 5.4255272 magnetization
Broyden mixing:
rms(total) = 0.26290E-01 rms(broyden)= 0.26284E-01
rms(prec ) = 0.37831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
3.0488 2.4517 1.4130 0.9990 0.9753 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9534.14650786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48700227
PAW double counting = 9424.66477374 -9409.92950781
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1217.38551157
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.28479893 eV
energy without entropy = -198.22838017 energy(sigma->0) = -198.26599268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1015925E-02 (-0.1037560E-02)
number of electron 98.9999969 magnetization
augmentation part 5.4166710 magnetization
Broyden mixing:
rms(total) = 0.12373E-01 rms(broyden)= 0.12356E-01
rms(prec ) = 0.20638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
3.7057 2.3569 1.6628 1.4869 1.0657 1.0657 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9540.45520586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58360577
PAW double counting = 9411.37766403 -9396.64748861
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1211.16934248
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.28581486 eV
energy without entropy = -198.22939610 energy(sigma->0) = -198.26700860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9410940E-02 (-0.4324356E-03)
number of electron 98.9999969 magnetization
augmentation part 5.4150811 magnetization
Broyden mixing:
rms(total) = 0.68555E-02 rms(broyden)= 0.68445E-02
rms(prec ) = 0.11736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
4.7600 2.5846 2.2366 1.3422 1.0050 1.0050 0.9924 0.9596 0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9544.64274549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59664065
PAW double counting = 9421.96384593 -9407.21839758
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1207.01952158
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.29522580 eV
energy without entropy = -198.23880703 energy(sigma->0) = -198.27641954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3931766E-02 (-0.8069915E-04)
number of electron 98.9999969 magnetization
augmentation part 5.4142023 magnetization
Broyden mixing:
rms(total) = 0.55015E-02 rms(broyden)= 0.55001E-02
rms(prec ) = 0.85184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7770
5.4021 2.6863 2.2751 1.3954 1.0737 1.0737 1.0282 1.0282 0.9946 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9546.80639174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60482854
PAW double counting = 9423.96867061 -9409.22311605
entropy T*S EENTRO = -0.05641877
eigenvalues EBANDS = -1204.86810121
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.29915756 eV
energy without entropy = -198.24273880 energy(sigma->0) = -198.28035131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4672403E-02 (-0.4856524E-04)
number of electron 98.9999969 magnetization
augmentation part 5.4152571 magnetization
Broyden mixing:
rms(total) = 0.24706E-02 rms(broyden)= 0.24691E-02
rms(prec ) = 0.49002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8930
6.1673 3.0511 2.4713 1.7348 1.1707 1.1707 1.1782 1.0143 1.0143 0.9505
0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9547.50502120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59226729
PAW double counting = 9427.15969881 -9412.41621793
entropy T*S EENTRO = -0.05641877
eigenvalues EBANDS = -1204.15950923
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.30382997 eV
energy without entropy = -198.24741120 energy(sigma->0) = -198.28502371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4643663E-02 (-0.4849216E-04)
number of electron 98.9999969 magnetization
augmentation part 5.4154460 magnetization
Broyden mixing:
rms(total) = 0.18683E-02 rms(broyden)= 0.18677E-02
rms(prec ) = 0.29122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
6.8742 3.1692 2.3078 2.3078 1.1091 1.1091 1.2257 1.2257 0.9951 0.9951
0.9048 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9547.91339430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58535076
PAW double counting = 9432.55446349 -9417.81450316
entropy T*S EENTRO = -0.05641877
eigenvalues EBANDS = -1203.74534270
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.30847363 eV
energy without entropy = -198.25205486 energy(sigma->0) = -198.28966737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1354024E-02 (-0.1065724E-04)
number of electron 98.9999969 magnetization
augmentation part 5.4159816 magnetization
Broyden mixing:
rms(total) = 0.18916E-02 rms(broyden)= 0.18912E-02
rms(prec ) = 0.25358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
7.1324 4.0984 2.3959 2.3959 1.6136 1.2524 1.2524 1.0480 1.0480 1.0647
1.0647 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9547.86272919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57593016
PAW double counting = 9428.74032090 -9413.99910405
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1203.78919775
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.30982765 eV
energy without entropy = -198.25340889 energy(sigma->0) = -198.29102140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1006106E-02 (-0.1017535E-04)
number of electron 98.9999969 magnetization
augmentation part 5.4154295 magnetization
Broyden mixing:
rms(total) = 0.60021E-03 rms(broyden)= 0.59943E-03
rms(prec ) = 0.99738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0673
7.4797 4.9193 2.6041 2.6041 1.8384 1.1659 1.1659 1.0460 1.0460 1.1877
1.0496 1.0496 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9548.00781079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57901337
PAW double counting = 9428.41273919 -9413.67132909
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1203.64839873
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31083376 eV
energy without entropy = -198.25441500 energy(sigma->0) = -198.29202750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3339337E-03 (-0.2537036E-05)
number of electron 98.9999969 magnetization
augmentation part 5.4153330 magnetization
Broyden mixing:
rms(total) = 0.39760E-03 rms(broyden)= 0.39736E-03
rms(prec ) = 0.62719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0791
7.8457 5.2890 2.7568 2.5079 1.8787 1.4539 1.2576 1.2576 1.0489 1.0489
1.0610 1.0610 0.8958 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9548.03012783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57899357
PAW double counting = 9427.37939060 -9412.63695474
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1203.62742158
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31116769 eV
energy without entropy = -198.25474893 energy(sigma->0) = -198.29236144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1442387E-03 (-0.7230449E-06)
number of electron 98.9999969 magnetization
augmentation part 5.4152877 magnetization
Broyden mixing:
rms(total) = 0.37192E-03 rms(broyden)= 0.37183E-03
rms(prec ) = 0.50498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1407
8.1762 5.8032 3.0895 2.5678 2.3230 1.7788 1.1739 1.1739 1.0412 1.0412
1.0880 1.0880 1.0660 1.0660 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9548.06953927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57978195
PAW double counting = 9427.72302579 -9412.98072748
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1203.58880521
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31131193 eV
energy without entropy = -198.25489317 energy(sigma->0) = -198.29250568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1038029E-03 (-0.5689570E-06)
number of electron 98.9999969 magnetization
augmentation part 5.4153107 magnetization
Broyden mixing:
rms(total) = 0.17740E-03 rms(broyden)= 0.17737E-03
rms(prec ) = 0.24440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1651
8.5100 5.9193 3.4897 2.4965 2.4965 1.6837 1.6837 1.1800 1.1800 1.0534
1.0534 1.1512 1.1512 0.9736 0.9736 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9548.10387663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57981298
PAW double counting = 9427.84708716 -9413.10503627
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1203.55435527
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31141573 eV
energy without entropy = -198.25499697 energy(sigma->0) = -198.29260948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.3539726E-04 (-0.3449414E-06)
number of electron 98.9999969 magnetization
augmentation part 5.4153609 magnetization
Broyden mixing:
rms(total) = 0.15173E-03 rms(broyden)= 0.15160E-03
rms(prec ) = 0.18578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1986
8.6968 6.2160 3.9531 2.7683 2.5147 1.8323 1.8323 1.1889 1.1889 1.0507
1.0507 1.2592 1.2592 1.0253 1.0253 0.9003 0.9003 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9548.10743985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57949643
PAW double counting = 9427.90577638 -9413.16385999
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1203.55037639
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31145113 eV
energy without entropy = -198.25503237 energy(sigma->0) = -198.29264488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1293373E-04 (-0.1243663E-06)
number of electron 98.9999969 magnetization
augmentation part 5.4153615 magnetization
Broyden mixing:
rms(total) = 0.77512E-04 rms(broyden)= 0.77492E-04
rms(prec ) = 0.95150E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1592
8.8505 6.4116 4.2224 2.7456 2.4417 1.8434 1.6590 1.2208 1.2208 1.3153
1.3153 1.0583 1.0583 1.0403 1.0403 0.8883 0.8883 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9548.10551038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57940109
PAW double counting = 9427.99500221 -9413.25310551
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1203.55220377
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31146406 eV
energy without entropy = -198.25504530 energy(sigma->0) = -198.29265781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2592460E-05 (-0.4871356E-07)
number of electron 98.9999969 magnetization
augmentation part 5.4153615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5550.22644536
-Hartree energ DENC = -9548.10530501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57936341
PAW double counting = 9427.95046276 -9413.20853593
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1203.55240416
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31146666 eV
energy without entropy = -198.25504790 energy(sigma->0) = -198.29266040
--------------------------------------------------------------------------------------------------------
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 -93.5508 2 -93.6257 3 -79.7985 4 -79.5666 5 -80.0740
6 -79.5292 7 -79.7586 8 -79.6462 9 -79.6276 10 -58.7106
11 -60.2637 12 -58.7291 13 -59.0141 14 -58.8761 15 -58.7713
16 -40.8138 17 -41.0732 18 -40.9955 19 -42.0319 20 -42.1595
21 -42.9631 22 -41.0305 23 -40.9417 24 -40.9672 25 -41.2805
26 -41.3306 27 -41.2589 28 -41.1518 29 -41.1821 30 -41.0920
31 -40.9302 32 -41.0689 33 -41.0749 34 -40.9393 35 -40.9352
36 -72.7741
E-fermi : -4.4711 XC(G=0): -1.9230 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3977 2.00000
2 -25.0138 2.00000
3 -24.4719 2.00000
4 -24.2228 2.00000
5 -24.1541 2.00000
6 -24.0568 2.00000
7 -23.6497 2.00000
8 -21.0853 2.00000
9 -16.5155 2.00000
10 -16.2016 2.00000
11 -16.1185 2.00000
12 -15.8663 2.00000
13 -15.7532 2.00000
14 -15.2753 2.00000
15 -13.1368 2.00000
16 -12.1177 2.00000
17 -11.8992 2.00000
18 -11.4449 2.00000
19 -11.3033 2.00000
20 -11.2018 2.00000
21 -11.0049 2.00000
22 -10.9306 2.00000
23 -10.7284 2.00000
24 -10.2456 2.00000
25 -10.2239 2.00000
26 -10.0077 2.00000
27 -9.9292 2.00000
28 -9.8765 2.00000
29 -9.8484 2.00000
30 -9.7948 2.00000
31 -9.7107 2.00000
32 -9.6021 2.00000
33 -9.5756 2.00000
34 -9.5542 2.00000
35 -7.9842 2.00000
36 -7.9095 2.00000
37 -7.6242 2.00000
38 -7.2873 2.00000
39 -6.9870 2.00000
40 -6.7922 2.00000
41 -6.6180 2.00000
42 -6.5157 2.00000
43 -6.4052 2.00000
44 -6.2342 2.00000
45 -6.1606 2.00000
46 -6.0387 2.00000
47 -5.9087 2.00000
48 -5.6778 2.00000
49 -5.4846 2.00000
50 -4.4713 1.00233
51 -0.2199 -0.00000
52 0.1678 -0.00000
53 0.3754 -0.00000
54 0.5593 -0.00000
55 0.6803 -0.00000
56 0.7726 -0.00000
57 0.9350 0.00000
58 0.9965 0.00000
59 1.0561 0.00000
60 1.1934 0.00000
61 1.2478 0.00000
62 1.3758 0.00000
63 1.4636 0.00000
64 1.5315 0.00000
65 1.5620 0.00000
66 1.6507 0.00000
67 1.6975 0.00000
68 1.7788 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3976 2.00000
2 -25.0138 2.00000
3 -24.4717 2.00000
4 -24.2227 2.00000
5 -24.1540 2.00000
6 -24.0567 2.00000
7 -23.6496 2.00000
8 -21.0852 2.00000
9 -16.5155 2.00000
10 -16.2015 2.00000
11 -16.1185 2.00000
12 -15.8663 2.00000
13 -15.7532 2.00000
14 -15.2751 2.00000
15 -13.1368 2.00000
16 -12.1176 2.00000
17 -11.8990 2.00000
18 -11.4448 2.00000
19 -11.3031 2.00000
20 -11.2019 2.00000
21 -11.0047 2.00000
22 -10.9304 2.00000
23 -10.7283 2.00000
24 -10.2455 2.00000
25 -10.2240 2.00000
26 -10.0082 2.00000
27 -9.9287 2.00000
28 -9.8762 2.00000
29 -9.8481 2.00000
30 -9.7949 2.00000
31 -9.7106 2.00000
32 -9.6023 2.00000
33 -9.5743 2.00000
34 -9.5547 2.00000
35 -7.9840 2.00000
36 -7.9092 2.00000
37 -7.6239 2.00000
38 -7.2873 2.00000
39 -6.9872 2.00000
40 -6.7911 2.00000
41 -6.6184 2.00000
42 -6.5157 2.00000
43 -6.4055 2.00000
44 -6.2341 2.00000
45 -6.1601 2.00000
46 -6.0384 2.00000
47 -5.9084 2.00000
48 -5.6772 2.00000
49 -5.4846 2.00000
50 -4.4712 1.00113
51 -0.0891 -0.00000
52 0.0775 -0.00000
53 0.3760 -0.00000
54 0.4817 -0.00000
55 0.6176 -0.00000
56 0.7581 -0.00000
57 0.9104 0.00000
58 0.9712 0.00000
59 1.0368 0.00000
60 1.1686 0.00000
61 1.2482 0.00000
62 1.2631 0.00000
63 1.4393 0.00000
64 1.5272 0.00000
65 1.6783 0.00000
66 1.7073 0.00000
67 1.8347 0.00000
68 1.8684 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3976 2.00000
2 -25.0138 2.00000
3 -24.4718 2.00000
4 -24.2227 2.00000
5 -24.1540 2.00000
6 -24.0567 2.00000
7 -23.6496 2.00000
8 -21.0852 2.00000
9 -16.5155 2.00000
10 -16.2016 2.00000
11 -16.1184 2.00000
12 -15.8663 2.00000
13 -15.7531 2.00000
14 -15.2752 2.00000
15 -13.1368 2.00000
16 -12.1176 2.00000
17 -11.8991 2.00000
18 -11.4449 2.00000
19 -11.3032 2.00000
20 -11.2017 2.00000
21 -11.0047 2.00000
22 -10.9304 2.00000
23 -10.7283 2.00000
24 -10.2455 2.00000
25 -10.2240 2.00000
26 -10.0076 2.00000
27 -9.9291 2.00000
28 -9.8764 2.00000
29 -9.8481 2.00000
30 -9.7946 2.00000
31 -9.7106 2.00000
32 -9.6019 2.00000
33 -9.5755 2.00000
34 -9.5540 2.00000
35 -7.9841 2.00000
36 -7.9092 2.00000
37 -7.6241 2.00000
38 -7.2870 2.00000
39 -6.9869 2.00000
40 -6.7918 2.00000
41 -6.6178 2.00000
42 -6.5153 2.00000
43 -6.4050 2.00000
44 -6.2340 2.00000
45 -6.1604 2.00000
46 -6.0386 2.00000
47 -5.9084 2.00000
48 -5.6776 2.00000
49 -5.4843 2.00000
50 -4.4709 0.99885
51 -0.1218 -0.00000
52 0.1882 -0.00000
53 0.2669 -0.00000
54 0.4640 -0.00000
55 0.6799 -0.00000
56 0.7201 -0.00000
57 0.8824 0.00000
58 0.9448 0.00000
59 1.0125 0.00000
60 1.1028 0.00000
61 1.2861 0.00000
62 1.4328 0.00000
63 1.5455 0.00000
64 1.6338 0.00000
65 1.6670 0.00000
66 1.6987 0.00000
67 1.7702 0.00000
68 1.8546 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3975 2.00000
2 -25.0137 2.00000
3 -24.4717 2.00000
4 -24.2226 2.00000
5 -24.1539 2.00000
6 -24.0566 2.00000
7 -23.6496 2.00000
8 -21.0852 2.00000
9 -16.5155 2.00000
10 -16.2014 2.00000
11 -16.1184 2.00000
12 -15.8663 2.00000
13 -15.7531 2.00000
14 -15.2751 2.00000
15 -13.1368 2.00000
16 -12.1174 2.00000
17 -11.8990 2.00000
18 -11.4448 2.00000
19 -11.3030 2.00000
20 -11.2017 2.00000
21 -11.0046 2.00000
22 -10.9302 2.00000
23 -10.7284 2.00000
24 -10.2454 2.00000
25 -10.2239 2.00000
26 -10.0081 2.00000
27 -9.9287 2.00000
28 -9.8762 2.00000
29 -9.8479 2.00000
30 -9.7946 2.00000
31 -9.7104 2.00000
32 -9.6022 2.00000
33 -9.5744 2.00000
34 -9.5547 2.00000
35 -7.9839 2.00000
36 -7.9090 2.00000
37 -7.6237 2.00000
38 -7.2872 2.00000
39 -6.9870 2.00000
40 -6.7907 2.00000
41 -6.6182 2.00000
42 -6.5155 2.00000
43 -6.4054 2.00000
44 -6.2340 2.00000
45 -6.1599 2.00000
46 -6.0383 2.00000
47 -5.9082 2.00000
48 -5.6769 2.00000
49 -5.4844 2.00000
50 -4.4708 0.99769
51 -0.0179 -0.00000
52 0.1982 -0.00000
53 0.3155 -0.00000
54 0.4518 -0.00000
55 0.5361 -0.00000
56 0.6407 -0.00000
57 0.7105 -0.00000
58 0.9087 0.00000
59 0.9882 0.00000
60 1.1138 0.00000
61 1.1687 0.00000
62 1.3764 0.00000
63 1.5737 0.00000
64 1.6276 0.00000
65 1.7154 0.00000
66 1.8069 0.00000
67 1.9129 0.00000
68 2.0364 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
19.601 27.354 0.000 0.005 0.000 0.000 0.010 0.001
27.354 38.179 0.000 0.007 0.001 0.000 0.014 0.001
0.000 0.000 4.345 0.001 0.001 8.106 0.001 0.002
0.005 0.007 0.001 4.344 0.001 0.001 8.105 0.001
0.000 0.001 0.001 0.001 4.344 0.002 0.001 8.105
0.000 0.000 8.106 0.001 0.002 15.133 0.002 0.003
0.010 0.014 0.001 8.105 0.001 0.002 15.130 0.002
0.001 0.001 0.002 0.001 8.105 0.003 0.002 15.130
total augmentation occupancy for first ion, spin component: 1
12.931 -6.863 -0.115 0.086 0.035 0.048 -0.019 -0.012
-6.863 3.814 0.077 -0.091 -0.024 -0.031 0.017 0.007
-0.115 0.077 6.055 0.182 0.242 -2.008 -0.076 -0.122
0.086 -0.091 0.182 5.751 0.148 -0.076 -1.874 -0.064
0.035 -0.024 0.242 0.148 5.946 -0.121 -0.064 -1.936
0.048 -0.031 -2.008 -0.076 -0.121 0.689 0.029 0.050
-0.019 0.017 -0.076 -1.874 -0.064 0.029 0.633 0.025
-0.012 0.007 -0.122 -0.064 -1.936 0.050 0.025 0.657
------------------------ 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 2397.63763 1975.90884 1176.67448 -64.28603 631.66783 -438.19832
Hartree 3623.17333 3446.98036 2477.95674 -14.41751 603.51198 -323.94489
E(xc) -411.07301 -412.06591 -411.46573 -0.04563 -0.18278 -0.18063
Local -7114.43809 -6546.68247 -4760.36366 75.41339 -1233.11763 750.90791
n-local -197.78342 -200.63510 -200.38274 -3.14699 1.97057 -3.82107
augment 38.23859 39.75787 38.71321 0.64523 -0.25629 1.14606
Kinetic 1640.88989 1673.27892 1655.20872 6.07944 -3.94729 13.76552
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2850246 -6.3874216 -6.5889102 0.2418950 -0.3536052 -0.3254239
in kB -4.6619092 -4.7378621 -4.8873160 0.1794253 -0.2622862 -0.2413828
external PRESSURE = -4.7623624 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
-----------------------------------------------------------------------------------------------
0.326E+02 0.711E+02 0.444E+02 -.326E+02 -.712E+02 -.464E+02 0.764E-01 0.602E-01 0.197E+01 0.247E-04 0.879E-04 0.251E-03
-.579E+02 -.148E+02 -.598E+02 0.583E+02 0.173E+02 0.592E+02 -.430E+00 -.244E+01 0.513E+00 0.264E-04 -.785E-04 -.219E-03
-.328E+01 0.170E+03 -.100E+03 0.138E+01 -.184E+03 0.112E+03 0.186E+01 0.149E+02 -.124E+02 -.266E-04 -.654E-04 -.195E-04
0.910E+02 -.222E+03 0.117E+03 -.102E+03 0.221E+03 -.151E+03 0.105E+02 0.132E+01 0.330E+02 -.206E-04 0.338E-03 0.152E-03
-.224E+03 0.235E+02 -.309E+03 0.257E+03 -.187E+02 0.323E+03 -.326E+02 -.478E+01 -.141E+02 -.593E-04 0.648E-04 -.622E-04
-.319E+03 -.571E+01 -.152E+03 0.341E+03 -.676E+01 0.178E+03 -.215E+02 0.125E+02 -.260E+02 0.345E-03 0.296E-03 -.394E-03
-.923E+02 -.157E+03 0.184E+03 0.109E+03 0.181E+03 -.166E+03 -.167E+02 -.243E+02 -.176E+02 0.547E-04 -.630E-04 0.106E-03
0.580E+02 0.316E+03 0.954E+02 -.841E+02 -.340E+03 -.101E+03 0.261E+02 0.243E+02 0.512E+01 0.441E-03 -.242E-03 0.596E-04
0.244E+03 0.224E+03 0.941E+02 -.252E+03 -.258E+03 -.998E+02 0.876E+01 0.339E+02 0.572E+01 -.363E-03 0.245E-03 0.126E-03
0.657E+02 -.238E+03 -.108E+03 -.680E+02 0.243E+03 0.113E+03 0.196E+01 -.498E+01 -.444E+01 -.175E-04 0.235E-03 0.261E-04
0.468E+02 0.102E+03 -.265E+03 -.499E+02 -.105E+03 0.269E+03 0.312E+01 0.269E+01 -.377E+01 -.629E-04 -.301E-04 0.522E-04
-.190E+03 -.127E+03 0.126E+03 0.192E+03 0.130E+03 -.132E+03 -.223E+01 -.311E+01 0.578E+01 0.743E-04 -.372E-04 0.690E-04
-.150E+00 -.384E+02 0.286E+03 -.612E+00 0.384E+02 -.293E+03 0.754E+00 -.568E-02 0.653E+01 0.423E-04 -.546E-04 0.933E-04
-.200E+03 0.153E+03 0.557E+02 0.206E+03 -.155E+03 -.558E+02 -.651E+01 0.167E+01 0.144E+00 0.222E-03 -.134E-03 -.840E-05
0.232E+03 -.807E+02 0.443E+02 -.236E+03 0.857E+02 -.434E+02 0.471E+01 -.504E+01 -.878E+00 -.169E-03 -.810E-05 0.992E-04
0.518E+02 -.268E+02 -.628E+02 -.551E+02 0.249E+02 0.666E+02 0.337E+01 0.182E+01 -.399E+01 0.914E-05 0.502E-04 -.365E-04
-.454E+02 -.646E+02 -.464E+02 0.500E+02 0.670E+02 0.488E+02 -.452E+01 -.227E+01 -.245E+01 -.238E-04 0.253E-04 -.273E-04
0.419E+02 -.746E+02 0.204E+02 -.446E+02 0.786E+02 -.232E+02 0.283E+01 -.396E+01 0.287E+01 0.319E-04 0.517E-05 0.189E-04
0.247E+01 0.828E+02 -.520E+02 -.216E+01 -.878E+02 0.528E+02 -.353E+00 0.510E+01 -.823E+00 -.111E-04 -.192E-04 -.118E-04
0.485E+01 -.157E+02 -.993E+02 -.471E+01 0.177E+02 0.104E+03 -.639E-02 -.200E+01 -.479E+01 -.146E-04 0.163E-04 -.329E-05
0.861E+02 0.332E+02 -.591E+02 -.916E+02 -.360E+02 0.627E+02 0.527E+01 0.287E+01 -.354E+01 -.982E-04 -.156E-04 0.293E-04
-.832E+02 0.563E+01 0.269E+02 0.882E+02 -.759E+01 -.281E+02 -.508E+01 0.203E+01 0.121E+01 -.338E-04 0.953E-06 0.381E-04
-.922E+01 -.223E+02 0.695E+02 0.587E+01 0.214E+02 -.739E+02 0.347E+01 0.926E+00 0.438E+01 0.554E-04 0.727E-05 0.835E-04
-.361E+02 -.826E+02 0.590E+01 0.364E+02 0.879E+02 -.506E+01 -.328E+00 -.547E+01 -.867E+00 -.821E-05 -.807E-04 0.150E-04
-.593E+02 -.881E+01 0.708E+02 0.643E+02 0.904E+01 -.733E+02 -.500E+01 -.224E+00 0.253E+01 0.268E-04 -.145E-04 0.303E-04
0.297E+02 0.474E+02 0.720E+02 -.323E+02 -.520E+02 -.737E+02 0.261E+01 0.466E+01 0.172E+01 0.805E-05 -.178E-04 0.331E-04
0.342E+02 -.589E+02 0.619E+02 -.372E+02 0.634E+02 -.636E+02 0.301E+01 -.443E+01 0.166E+01 0.313E-05 0.726E-05 0.289E-04
-.304E+02 0.742E+02 0.413E+02 0.311E+02 -.792E+02 -.439E+02 -.655E+00 0.496E+01 0.267E+01 -.467E-05 0.169E-04 0.189E-04
-.679E+02 -.102E+02 0.487E+02 0.708E+02 0.141E+02 -.515E+02 -.284E+01 -.387E+01 0.281E+01 0.591E-05 -.471E-04 0.236E-04
-.550E+02 0.366E+02 -.498E+02 0.572E+02 -.370E+02 0.550E+02 -.222E+01 0.427E+00 -.515E+01 -.257E-04 -.943E-05 -.512E-04
0.458E+02 -.362E+02 -.422E+02 -.454E+02 0.389E+02 0.472E+02 -.351E+00 -.266E+01 -.501E+01 -.328E-04 -.322E-04 -.370E-04
0.351E+02 -.546E+02 0.606E+02 -.344E+02 0.584E+02 -.647E+02 -.681E+00 -.374E+01 0.406E+01 -.412E-04 -.485E-04 0.686E-04
0.841E+02 0.200E+02 0.149E+02 -.892E+02 -.223E+02 -.154E+02 0.517E+01 0.224E+01 0.520E+00 0.718E-05 0.237E-04 0.144E-04
0.294E+02 -.110E+02 -.726E+01 -.332E+02 0.962E+01 0.409E+01 0.376E+01 0.136E+01 0.314E+01 0.765E-06 0.353E-05 0.176E-05
-.535E+01 -.202E+02 -.332E+02 0.914E+01 0.216E+02 0.364E+02 -.375E+01 -.136E+01 -.313E+01 -.573E-05 0.891E-05 -.185E-04
0.277E+03 -.146E+02 -.984E+02 -.282E+03 0.323E+02 0.722E+02 0.538E+01 -.179E+02 0.263E+02 -.132E-03 0.485E-04 0.637E-05
-----------------------------------------------------------------------------------------------
0.131E+02 -.253E+02 -.379E+01 0.284E-12 -.199E-12 0.199E-12 -.131E+02 0.253E+02 0.379E+01 0.227E-03 0.482E-03 0.556E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54322 4.41912 4.95409 -0.014603 0.017269 -0.029989
5.56211 6.22070 7.29260 -0.006373 0.053435 -0.022265
5.00583 4.94926 6.43026 -0.039216 -0.021317 -0.088031
4.68163 7.54356 6.89019 0.024382 0.014561 -0.068053
5.50036 5.88717 8.91373 0.036711 -0.013260 0.007512
7.16229 6.45580 7.02464 -0.005662 0.029768 0.013902
5.13909 5.54803 3.90699 0.015581 0.021721 0.032391
5.13783 2.92553 4.63856 -0.032835 0.023791 0.026077
2.92751 4.20491 4.80702 0.034732 0.019792 0.026213
4.35542 8.58712 7.80071 -0.309756 0.017796 0.043463
4.31967 5.47775 9.55206 -0.006468 -0.069724 0.023235
7.62630 7.11606 5.83537 -0.047790 -0.023827 0.054280
4.95846 5.49529 2.49271 -0.008094 0.010732 -0.050883
6.53528 2.64526 4.57758 0.007355 -0.044987 -0.010401
1.97316 5.26689 4.90245 0.019070 0.003714 0.014927
3.68732 8.22181 8.60598 0.058020 -0.092661 -0.143130
5.24645 9.02514 8.27184 0.141917 0.099954 -0.031112
3.81005 9.36083 7.23974 0.099007 0.043014 0.011337
4.38664 4.36808 9.73433 -0.038758 0.074293 -0.038152
4.32242 5.90838 10.59055 0.132174 -0.022327 0.022836
2.38596 5.40421 9.45476 -0.298360 0.007236 0.005482
8.62665 6.71747 5.59853 -0.084598 0.071241 0.013632
6.94561 6.93202 4.98603 0.129729 0.031541 -0.015285
7.69396 8.20507 6.01098 0.042488 -0.106526 -0.035997
5.94234 5.53815 1.99912 0.003767 0.003510 0.007606
4.44512 4.57556 2.16771 -0.013941 -0.016758 0.005311
4.36561 6.36491 2.16796 -0.006378 0.001769 -0.011147
6.66173 1.68472 4.05860 0.006475 -0.019422 0.009975
7.08835 3.41963 4.01866 -0.006727 0.018346 0.001799
6.96709 2.56394 5.58781 0.003282 0.006594 0.028790
2.04437 5.78179 5.87385 0.000594 0.015364 0.012008
2.11612 6.00279 4.09311 0.011971 0.020182 0.021261
0.97021 4.82857 4.79956 0.022173 -0.034842 0.016709
2.53052 10.20348 9.71968 -0.056257 -0.005407 -0.028709
3.08427 10.40448 10.18217 0.043893 0.034639 0.052948
3.13655 5.84265 8.90307 0.142495 -0.169203 0.121458
-----------------------------------------------------------------------------------
total drift: -0.010795 0.003685 -0.001476
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.3114666570 eV
energy without entropy= -198.2550478955 energy(sigma->0) = -198.29266040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.978 0.490 2.100
2 0.632 0.972 0.484 2.088
3 1.232 2.987 0.005 4.224
4 1.238 2.942 0.012 4.192
5 1.243 2.942 0.013 4.198
6 1.240 2.934 0.012 4.185
7 1.239 2.938 0.012 4.189
8 1.239 2.939 0.012 4.190
9 1.238 2.937 0.012 4.188
10 0.667 1.449 0.041 2.157
11 0.668 1.435 0.061 2.164
12 0.667 1.443 0.039 2.149
13 0.666 1.450 0.040 2.156
14 0.666 1.450 0.040 2.157
15 0.666 1.449 0.040 2.155
16 0.164 0.002 0.000 0.166
17 0.167 0.002 0.000 0.170
18 0.167 0.002 0.000 0.169
19 0.158 0.002 0.000 0.160
20 0.159 0.002 0.000 0.161
21 0.163 0.004 0.000 0.167
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 0.168
27 0.167 0.002 0.000 0.169
28 0.167 0.002 0.000 0.169
29 0.166 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 1.033 2.029 0.021 3.083
--------------------------------------------------
tot 18.26 33.32 1.34 52.91
total amount of memory used by VASP MPI-rank0 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 60.772
User time (sec): 50.333
System time (sec): 10.439
Elapsed time (sec): 64.364
Maximum memory used (kb): 767536.
Average memory used (kb): N/A
Minor page faults: 166046
Major page faults: 74
Voluntary context switches: 3824