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 0.377 0.361 0.327- 3 1.63 8 1.63 9 1.64 7 1.65
2 0.459 0.502 0.488- 6 1.63 5 1.64 3 1.64 4 1.67
3 0.410 0.399 0.428- 1 1.63 2 1.64
4 0.381 0.612 0.460- 10 1.42 2 1.67
5 0.457 0.472 0.595- 11 1.44 2 1.64
6 0.590 0.528 0.469- 12 1.43 2 1.63
7 0.428 0.458 0.260- 13 1.43 1 1.65
8 0.427 0.238 0.303- 14 1.43 1 1.63
9 0.242 0.345 0.317- 15 1.43 1 1.64
10 0.349 0.695 0.522- 18 1.12 17 1.13 36 1.39 4 1.42
11 0.366 0.422 0.642- 20 1.10 19 1.10 21 1.11 5 1.44
12 0.631 0.589 0.394- 22 1.10 23 1.10 24 1.11 6 1.43
13 0.414 0.456 0.166- 27 1.10 25 1.10 26 1.10 7 1.43
14 0.544 0.217 0.302- 28 1.10 30 1.10 29 1.10 8 1.43
15 0.166 0.436 0.325- 33 1.10 31 1.10 32 1.10 9 1.43
16 0.257 0.729 0.627- 36 1.03
17 0.425 0.731 0.556- 10 1.13
18 0.316 0.766 0.481- 10 1.12
19 0.395 0.345 0.674- 11 1.10
20 0.337 0.481 0.693- 11 1.10
21 0.294 0.403 0.598- 11 1.11
22 0.715 0.557 0.380- 12 1.10
23 0.578 0.578 0.335- 12 1.10
24 0.637 0.679 0.410- 12 1.11
25 0.496 0.461 0.133- 13 1.10
26 0.372 0.380 0.142- 13 1.10
27 0.365 0.529 0.145- 13 1.10
28 0.557 0.141 0.263- 14 1.10
29 0.591 0.285 0.271- 14 1.10
30 0.576 0.205 0.370- 14 1.10
31 0.176 0.479 0.389- 15 1.10
32 0.178 0.497 0.271- 15 1.10
33 0.081 0.403 0.321- 15 1.10
34 0.210 0.892 0.633- 35 0.75
35 0.255 0.910 0.665- 34 0.75
36 0.272 0.662 0.585- 16 1.03 10 1.39
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)
0.376630650 0.361244990 0.326831580
0.458520200 0.501803020 0.488096370
0.410391100 0.398714380 0.427954240
0.381397400 0.611760580 0.459858340
0.456788620 0.472342140 0.594543530
0.589862730 0.528255680 0.469204090
0.428255580 0.457818960 0.260333250
0.426848640 0.238166900 0.303012170
0.241909550 0.345390210 0.316557580
0.349185500 0.695002280 0.521793020
0.365682980 0.422204620 0.641979130
0.631238110 0.588666170 0.394022900
0.414158510 0.456137530 0.165709450
0.543768020 0.216887070 0.301942900
0.165898410 0.436334450 0.325235060
0.257328180 0.729027430 0.626588720
0.424864770 0.730782490 0.556008590
0.316207620 0.766332680 0.481070830
0.395220330 0.344812250 0.674089700
0.336809120 0.481018280 0.693422740
0.294211440 0.402633240 0.597886790
0.715317840 0.556534600 0.379607950
0.577958480 0.577560610 0.334718750
0.637347910 0.678539970 0.409619380
0.495892120 0.461095630 0.133103830
0.372204100 0.380151640 0.142395640
0.364739020 0.528631110 0.145116720
0.556692960 0.140566380 0.263104090
0.590867300 0.285265420 0.270628040
0.575760960 0.204932460 0.369924200
0.175614760 0.479233160 0.389499820
0.178194650 0.497239290 0.271335170
0.081250660 0.402525420 0.320792150
0.209757150 0.892343160 0.632987220
0.255244540 0.909592360 0.664585330
0.271773930 0.661798440 0.585308050
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)
0.37663065 0.36124499 0.32683158
0.45852020 0.50180302 0.48809637
0.41039110 0.39871438 0.42795424
0.38139740 0.61176058 0.45985834
0.45678862 0.47234214 0.59454353
0.58986273 0.52825568 0.46920409
0.42825558 0.45781896 0.26033325
0.42684864 0.23816690 0.30301217
0.24190955 0.34539021 0.31655758
0.34918550 0.69500228 0.52179302
0.36568298 0.42220462 0.64197913
0.63123811 0.58866617 0.39402290
0.41415851 0.45613753 0.16570945
0.54376802 0.21688707 0.30194290
0.16589841 0.43633445 0.32523506
0.25732818 0.72902743 0.62658872
0.42486477 0.73078249 0.55600859
0.31620762 0.76633268 0.48107083
0.39522033 0.34481225 0.67408970
0.33680912 0.48101828 0.69342274
0.29421144 0.40263324 0.59788679
0.71531784 0.55653460 0.37960795
0.57795848 0.57756061 0.33471875
0.63734791 0.67853997 0.40961938
0.49589212 0.46109563 0.13310383
0.37220410 0.38015164 0.14239564
0.36473902 0.52863111 0.14511672
0.55669296 0.14056638 0.26310409
0.59086730 0.28526542 0.27062804
0.57576096 0.20493246 0.36992420
0.17561476 0.47923316 0.38949982
0.17819465 0.49723929 0.27133517
0.08125066 0.40252542 0.32079215
0.20975715 0.89234316 0.63298722
0.25524454 0.90959236 0.66458533
0.27177393 0.66179844 0.58530805
position of ions in cartesian coordinates (Angst):
4.51956780 4.33493988 4.90247370
5.50224240 6.02163624 7.32144555
4.92469320 4.78457256 6.41931360
4.57676880 7.34112696 6.89787510
5.48146344 5.66810568 8.91815295
7.07835276 6.33906816 7.03806135
5.13906696 5.49382752 3.90499875
5.12218368 2.85800280 4.54518255
2.90291460 4.14468252 4.74836370
4.19022600 8.34002736 7.82689530
4.38819576 5.06645544 9.62968695
7.57485732 7.06399404 5.91034350
4.96990212 5.47365036 2.48564175
6.52521624 2.60264484 4.52914350
1.99078092 5.23601340 4.87852590
3.08793816 8.74832916 9.39883080
5.09837724 8.76938988 8.34012885
3.79449144 9.19599216 7.21606245
4.74264396 4.13774700 10.11134550
4.04170944 5.77221936 10.40134110
3.53053728 4.83159888 8.96830185
8.58381408 6.67841520 5.69411925
6.93550176 6.93072732 5.02078125
7.64817492 8.14247964 6.14429070
5.95070544 5.53314756 1.99655745
4.46644920 4.56181968 2.13593460
4.37686824 6.34357332 2.17675080
6.68031552 1.68679656 3.94656135
7.09040760 3.42318504 4.05942060
6.90913152 2.45918952 5.54886300
2.10737712 5.75079792 5.84249730
2.13833580 5.96687148 4.07002755
0.97500792 4.83030504 4.81188225
2.51708580 10.70811792 9.49480830
3.06293448 10.91510832 9.96877995
3.26128716 7.94158128 8.77962075
--------------------------------------------------------------------------------------------------------
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 155976. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4021. 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 2431
Maximum index for augmentation-charges 1090 (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) : 0.7693627E+03 (-0.2889913E+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 = 5463.46371606
-Hartree energ DENC = -9039.05672252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02862933
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.00058792
eigenvalues EBANDS = -639.73929542
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.36273543 eV
energy without entropy = 769.36214750 energy(sigma->0) = 769.36253945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7402658E+03 (-0.7027824E+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 = 5463.46371606
-Hartree energ DENC = -9039.05672252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02862933
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.02304088
eigenvalues EBANDS = -1379.98144250
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.09695955 eV
energy without entropy = 29.12000043 energy(sigma->0) = 29.10463984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2337122E+03 (-0.2327727E+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 = 5463.46371606
-Hartree energ DENC = -9039.05672252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02862933
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05455403
eigenvalues EBANDS = -1613.66215192
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.61526303 eV
energy without entropy = -204.56070900 energy(sigma->0) = -204.59707835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1321630E+02 (-0.1316172E+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 = 5463.46371606
-Hartree energ DENC = -9039.05672252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02862933
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641137
eigenvalues EBANDS = -1626.87659447
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.83156291 eV
energy without entropy = -217.77515154 energy(sigma->0) = -217.81275912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3260530E+00 (-0.3257205E+00)
number of electron 98.9999952 magnetization
augmentation part 6.3707145 magnetization
Broyden mixing:
rms(total) = 0.28332E+01 rms(broyden)= 0.28300E+01
rms(prec ) = 0.31726E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9039.05672252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02862933
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1627.20264023
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.15761595 eV
energy without entropy = -218.10119730 energy(sigma->0) = -218.13880973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1669394E+02 (-0.4472817E+01)
number of electron 98.9999953 magnetization
augmentation part 5.5331844 magnetization
Broyden mixing:
rms(total) = 0.14040E+01 rms(broyden)= 0.14036E+01
rms(prec ) = 0.15168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
1.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9244.58116298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.92527581
PAW double counting = 5523.48664783 -5508.35214120
entropy T*S EENTRO = -0.05641855
eigenvalues EBANDS = -1414.20451940
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.46367673 eV
energy without entropy = -201.40725818 energy(sigma->0) = -201.44487054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.2417870E+01 (-0.4813745E+00)
number of electron 98.9999954 magnetization
augmentation part 5.4047612 magnetization
Broyden mixing:
rms(total) = 0.61366E+00 rms(broyden)= 0.61354E+00
rms(prec ) = 0.67338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
1.2120 1.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9335.11984587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18776229
PAW double counting = 7822.36023121 -7807.59443691
entropy T*S EENTRO = -0.05641873
eigenvalues EBANDS = -1326.14174017
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.04580642 eV
energy without entropy = -198.98938769 energy(sigma->0) = -199.02700018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.6400166E+00 (-0.1168604E+00)
number of electron 98.9999954 magnetization
augmentation part 5.4566166 magnetization
Broyden mixing:
rms(total) = 0.15197E+00 rms(broyden)= 0.15191E+00
rms(prec ) = 0.19893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
2.2396 1.1783 1.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9382.47545822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84860673
PAW double counting = 9243.18550845 -9228.42428840
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1280.80238141
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.40578980 eV
energy without entropy = -198.34937109 energy(sigma->0) = -198.38698357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1161931E+00 (-0.1643720E-01)
number of electron 98.9999955 magnetization
augmentation part 5.4208210 magnetization
Broyden mixing:
rms(total) = 0.65966E-01 rms(broyden)= 0.65927E-01
rms(prec ) = 0.10598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
2.3044 1.8943 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9408.40747083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95988373
PAW double counting = 9505.23048041 -9490.57317747
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1255.76153556
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.28959667 eV
energy without entropy = -198.23317796 energy(sigma->0) = -198.27079043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3317815E-01 (-0.7661512E-02)
number of electron 98.9999955 magnetization
augmentation part 5.4130830 magnetization
Broyden mixing:
rms(total) = 0.42477E-01 rms(broyden)= 0.42452E-01
rms(prec ) = 0.71783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
2.1129 1.8942 1.0270 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9423.52245798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29008478
PAW double counting = 9501.14976791 -9486.45364297
entropy T*S EENTRO = -0.05641870
eigenvalues EBANDS = -1240.98239330
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.25641852 eV
energy without entropy = -198.19999981 energy(sigma->0) = -198.23761228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.2814697E-02 (-0.2827247E-02)
number of electron 98.9999955 magnetization
augmentation part 5.4221774 magnetization
Broyden mixing:
rms(total) = 0.24707E-01 rms(broyden)= 0.24693E-01
rms(prec ) = 0.52334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
2.3345 2.3345 1.2773 1.2773 0.9788 0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9428.81383100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25807402
PAW double counting = 9449.24148946 -9434.52487259
entropy T*S EENTRO = -0.05641870
eigenvalues EBANDS = -1235.67668676
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.25360382 eV
energy without entropy = -198.19718512 energy(sigma->0) = -198.23479758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.6188230E-02 (-0.1778741E-02)
number of electron 98.9999955 magnetization
augmentation part 5.4237407 magnetization
Broyden mixing:
rms(total) = 0.23848E-01 rms(broyden)= 0.23842E-01
rms(prec ) = 0.35653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
3.0737 2.4762 1.4764 1.0132 1.0132 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9443.17080221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48284502
PAW double counting = 9452.56928213 -9437.83861119
entropy T*S EENTRO = -0.05641870
eigenvalues EBANDS = -1221.55235238
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.24741559 eV
energy without entropy = -198.19099689 energy(sigma->0) = -198.22860935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1968557E-02 (-0.1001352E-02)
number of electron 98.9999955 magnetization
augmentation part 5.4156766 magnetization
Broyden mixing:
rms(total) = 0.12551E-01 rms(broyden)= 0.12538E-01
rms(prec ) = 0.20209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
3.7240 2.4118 1.5332 1.5332 1.0630 1.0630 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9449.83328261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57340945
PAW double counting = 9434.07280897 -9419.34583091
entropy T*S EENTRO = -0.05641870
eigenvalues EBANDS = -1214.97871210
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.24938414 eV
energy without entropy = -198.19296544 energy(sigma->0) = -198.23057791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8965494E-02 (-0.4909333E-03)
number of electron 98.9999955 magnetization
augmentation part 5.4128634 magnetization
Broyden mixing:
rms(total) = 0.74560E-02 rms(broyden)= 0.74428E-02
rms(prec ) = 0.12019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7697
4.7192 2.5913 2.2642 1.3869 1.0163 1.0163 0.9640 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9453.58270141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58844469
PAW double counting = 9442.96699357 -9428.22679402
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1211.26651552
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.25834964 eV
energy without entropy = -198.20193093 energy(sigma->0) = -198.23954340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4381715E-02 (-0.6859948E-04)
number of electron 98.9999955 magnetization
augmentation part 5.4130903 magnetization
Broyden mixing:
rms(total) = 0.54443E-02 rms(broyden)= 0.54431E-02
rms(prec ) = 0.83186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7919
5.4981 2.6919 2.3527 1.0720 1.0720 1.3912 1.0025 1.0025 1.0183 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9455.49200381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59037130
PAW double counting = 9447.50834810 -9432.76500291
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1209.36666709
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26273135 eV
energy without entropy = -198.20631265 energy(sigma->0) = -198.24392512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3969827E-02 (-0.3931486E-04)
number of electron 98.9999955 magnetization
augmentation part 5.4139463 magnetization
Broyden mixing:
rms(total) = 0.26133E-02 rms(broyden)= 0.26121E-02
rms(prec ) = 0.50236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
6.3871 3.0799 2.4003 1.8430 1.0979 1.0979 1.0819 1.0819 1.1658 0.9553
0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.12331424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58189027
PAW double counting = 9451.93293341 -9437.19129043
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.72914324
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.26670118 eV
energy without entropy = -198.21028247 energy(sigma->0) = -198.24789495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5066646E-02 (-0.5830381E-04)
number of electron 98.9999955 magnetization
augmentation part 5.4145901 magnetization
Broyden mixing:
rms(total) = 0.18853E-02 rms(broyden)= 0.18841E-02
rms(prec ) = 0.28594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
6.8040 3.2254 2.3361 2.3361 1.3522 1.0870 1.0870 0.9720 0.9720 1.0065
1.0065 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.34481187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56641557
PAW double counting = 9455.21586124 -9440.47720222
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.49425360
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27176783 eV
energy without entropy = -198.21534912 energy(sigma->0) = -198.25296159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1128794E-02 (-0.8825410E-05)
number of electron 98.9999955 magnetization
augmentation part 5.4147883 magnetization
Broyden mixing:
rms(total) = 0.20787E-02 rms(broyden)= 0.20783E-02
rms(prec ) = 0.26730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.2259 3.8350 2.4067 2.4067 1.0842 1.0842 1.2797 1.2797 1.2197 1.1369
1.0233 1.0233 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.43757096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56408159
PAW double counting = 9453.32694278 -9438.58841027
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.40016282
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27289662 eV
energy without entropy = -198.21647792 energy(sigma->0) = -198.25409039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.9693735E-03 (-0.1227628E-04)
number of electron 98.9999955 magnetization
augmentation part 5.4142112 magnetization
Broyden mixing:
rms(total) = 0.69858E-03 rms(broyden)= 0.69732E-03
rms(prec ) = 0.10504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0574
7.4309 4.9525 2.6974 2.4863 1.8366 1.1492 1.1492 1.0251 1.0251 1.1007
0.9487 0.9630 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.49408318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56489890
PAW double counting = 9451.65726906 -9436.91794240
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.34623143
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27386600 eV
energy without entropy = -198.21744729 energy(sigma->0) = -198.25505976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2421394E-03 (-0.1429492E-05)
number of electron 98.9999955 magnetization
augmentation part 5.4142091 magnetization
Broyden mixing:
rms(total) = 0.41677E-03 rms(broyden)= 0.41662E-03
rms(prec ) = 0.65052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0689
7.9025 5.2437 2.7422 2.4944 1.9647 1.2319 1.2319 1.0584 1.0584 1.2843
1.0192 1.0192 0.8875 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.54636319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56596837
PAW double counting = 9451.41487136 -9436.67500118
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.29580654
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27410813 eV
energy without entropy = -198.21768943 energy(sigma->0) = -198.25530190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1493547E-03 (-0.1532575E-05)
number of electron 98.9999955 magnetization
augmentation part 5.4141390 magnetization
Broyden mixing:
rms(total) = 0.47514E-03 rms(broyden)= 0.47474E-03
rms(prec ) = 0.61277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0716
7.9827 5.6521 2.7217 2.5387 1.8737 1.8737 1.1283 1.1283 1.0798 1.0798
1.1402 1.1402 0.9120 0.9120 0.9915 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.57140434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56653129
PAW double counting = 9451.59255577 -9436.85264177
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.27152150
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27425749 eV
energy without entropy = -198.21783878 energy(sigma->0) = -198.25545125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.8769375E-04 (-0.4851868E-06)
number of electron 98.9999955 magnetization
augmentation part 5.4141551 magnetization
Broyden mixing:
rms(total) = 0.24638E-03 rms(broyden)= 0.24626E-03
rms(prec ) = 0.32868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1125
8.4052 5.8669 3.1549 2.4893 2.4893 1.8814 1.1507 1.1507 1.0750 1.0750
1.2193 1.1100 1.1100 0.9764 0.9164 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.59201281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56652071
PAW double counting = 9451.76471063 -9437.02495616
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.25083060
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27434518 eV
energy without entropy = -198.21792648 energy(sigma->0) = -198.25553895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5013216E-04 (-0.3989213E-06)
number of electron 98.9999955 magnetization
augmentation part 5.4141744 magnetization
Broyden mixing:
rms(total) = 0.18810E-03 rms(broyden)= 0.18799E-03
rms(prec ) = 0.23192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1238
8.7572 5.9877 3.6875 2.6519 2.3659 1.6406 1.5160 1.5160 1.0966 1.0966
1.0719 1.0719 1.0268 1.0268 0.9734 0.9734 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.60453798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56646059
PAW double counting = 9451.82227497 -9437.08262990
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.23818604
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27439532 eV
energy without entropy = -198.21797661 energy(sigma->0) = -198.25558908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1387451E-04 (-0.1298475E-06)
number of electron 98.9999955 magnetization
augmentation part 5.4142033 magnetization
Broyden mixing:
rms(total) = 0.86458E-04 rms(broyden)= 0.86416E-04
rms(prec ) = 0.11659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1380
8.8846 6.2331 3.9508 2.6596 2.3900 1.9237 1.5156 1.5156 1.1807 1.1807
1.0668 1.0668 1.2792 1.0560 1.0560 0.9454 0.9454 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.59828612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56605511
PAW double counting = 9451.75859686 -9437.01890998
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.24408811
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27440919 eV
energy without entropy = -198.21799048 energy(sigma->0) = -198.25560295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1108036E-04 (-0.1255818E-06)
number of electron 98.9999955 magnetization
augmentation part 5.4142315 magnetization
Broyden mixing:
rms(total) = 0.11774E-03 rms(broyden)= 0.11764E-03
rms(prec ) = 0.13639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1587
8.9765 6.6131 4.3955 2.8617 2.4744 2.0446 1.6346 1.4921 1.4921 1.1500
1.1500 1.0660 1.0660 1.0637 1.0637 0.9548 0.9548 0.8748 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.59821785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56597907
PAW double counting = 9451.78941756 -9437.04975016
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.24407194
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27442027 eV
energy without entropy = -198.21800156 energy(sigma->0) = -198.25561404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4960968E-05 (-0.4411720E-07)
number of electron 98.9999955 magnetization
augmentation part 5.4142315 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5463.46371606
-Hartree energ DENC = -9456.60142874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56607319
PAW double counting = 9451.80385358 -9437.06421908
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1208.24092724
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.27442523 eV
energy without entropy = -198.21800653 energy(sigma->0) = -198.25561900
--------------------------------------------------------------------------------------------------------
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 -93.5981 2 -93.6696 3 -79.8795 4 -79.9435 5 -79.6753
6 -79.6322 7 -79.8482 8 -79.7140 9 -79.7000 10 -60.1892
11 -58.7442 12 -58.8088 13 -59.0556 14 -58.9246 15 -58.8540
16 -42.8563 17 -42.0231 18 -42.0236 19 -40.9705 20 -40.8893
21 -40.9674 22 -41.0801 23 -41.0109 24 -41.0475 25 -41.3600
26 -41.4094 27 -41.3447 28 -41.2346 29 -41.2590 30 -41.1719
31 -41.0935 32 -41.1767 33 -41.1801 34 -41.3990 35 -41.3807
36 -72.6777
E-fermi : -4.4092 XC(G=0): -1.9233 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2871 2.00000
2 -25.0471 2.00000
3 -24.4461 2.00000
4 -24.3017 2.00000
5 -24.2691 2.00000
6 -24.1238 2.00000
7 -23.7382 2.00000
8 -21.0335 2.00000
9 -16.5832 2.00000
10 -16.3566 2.00000
11 -16.2070 2.00000
12 -15.8441 2.00000
13 -15.7123 2.00000
14 -15.2433 2.00000
15 -13.2016 2.00000
16 -12.2629 2.00000
17 -11.7988 2.00000
18 -11.4884 2.00000
19 -11.3778 2.00000
20 -11.3199 2.00000
21 -11.0974 2.00000
22 -10.9353 2.00000
23 -10.6335 2.00000
24 -10.3163 2.00000
25 -10.2642 2.00000
26 -10.0915 2.00000
27 -10.0641 2.00000
28 -9.9673 2.00000
29 -9.9446 2.00000
30 -9.8853 2.00000
31 -9.8452 2.00000
32 -9.7947 2.00000
33 -9.6477 2.00000
34 -9.5475 2.00000
35 -8.0389 2.00000
36 -7.9466 2.00000
37 -7.6672 2.00000
38 -7.3677 2.00000
39 -7.0789 2.00000
40 -6.7725 2.00000
41 -6.6581 2.00000
42 -6.5321 2.00000
43 -6.3436 2.00000
44 -6.1977 2.00000
45 -6.1791 2.00000
46 -6.0451 2.00000
47 -5.9965 2.00000
48 -5.7805 2.00000
49 -5.6404 2.00000
50 -4.4096 1.00299
51 -0.2060 -0.00000
52 0.3273 -0.00000
53 0.3421 -0.00000
54 0.5580 -0.00000
55 0.6095 -0.00000
56 0.6554 -0.00000
57 0.7620 -0.00000
58 0.9077 -0.00000
59 1.0700 0.00000
60 1.1588 0.00000
61 1.3347 0.00000
62 1.3493 0.00000
63 1.4237 0.00000
64 1.5110 0.00000
65 1.6062 0.00000
66 1.6966 0.00000
67 1.7438 0.00000
68 1.8122 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2870 2.00000
2 -25.0470 2.00000
3 -24.4460 2.00000
4 -24.3015 2.00000
5 -24.2690 2.00000
6 -24.1237 2.00000
7 -23.7382 2.00000
8 -21.0335 2.00000
9 -16.5832 2.00000
10 -16.3565 2.00000
11 -16.2069 2.00000
12 -15.8440 2.00000
13 -15.7122 2.00000
14 -15.2432 2.00000
15 -13.2016 2.00000
16 -12.2628 2.00000
17 -11.7987 2.00000
18 -11.4883 2.00000
19 -11.3777 2.00000
20 -11.3199 2.00000
21 -11.0972 2.00000
22 -10.9352 2.00000
23 -10.6333 2.00000
24 -10.3162 2.00000
25 -10.2641 2.00000
26 -10.0918 2.00000
27 -10.0640 2.00000
28 -9.9669 2.00000
29 -9.9445 2.00000
30 -9.8852 2.00000
31 -9.8452 2.00000
32 -9.7945 2.00000
33 -9.6476 2.00000
34 -9.5472 2.00000
35 -8.0385 2.00000
36 -7.9464 2.00000
37 -7.6670 2.00000
38 -7.3680 2.00000
39 -7.0781 2.00000
40 -6.7724 2.00000
41 -6.6580 2.00000
42 -6.5326 2.00000
43 -6.3436 2.00000
44 -6.1976 2.00000
45 -6.1787 2.00000
46 -6.0447 2.00000
47 -5.9962 2.00000
48 -5.7800 2.00000
49 -5.6405 2.00000
50 -4.4091 0.99877
51 -0.0689 -0.00000
52 0.1276 -0.00000
53 0.3833 -0.00000
54 0.4114 -0.00000
55 0.6702 -0.00000
56 0.7196 -0.00000
57 0.8106 -0.00000
58 0.8959 -0.00000
59 0.9877 0.00000
60 1.0741 0.00000
61 1.2179 0.00000
62 1.2613 0.00000
63 1.4204 0.00000
64 1.5620 0.00000
65 1.7021 0.00000
66 1.7590 0.00000
67 1.8245 0.00000
68 1.9119 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2870 2.00000
2 -25.0471 2.00000
3 -24.4460 2.00000
4 -24.3015 2.00000
5 -24.2690 2.00000
6 -24.1237 2.00000
7 -23.7381 2.00000
8 -21.0335 2.00000
9 -16.5832 2.00000
10 -16.3566 2.00000
11 -16.2069 2.00000
12 -15.8440 2.00000
13 -15.7123 2.00000
14 -15.2433 2.00000
15 -13.2015 2.00000
16 -12.2628 2.00000
17 -11.7988 2.00000
18 -11.4884 2.00000
19 -11.3777 2.00000
20 -11.3198 2.00000
21 -11.0972 2.00000
22 -10.9352 2.00000
23 -10.6333 2.00000
24 -10.3162 2.00000
25 -10.2642 2.00000
26 -10.0914 2.00000
27 -10.0644 2.00000
28 -9.9672 2.00000
29 -9.9445 2.00000
30 -9.8851 2.00000
31 -9.8451 2.00000
32 -9.7943 2.00000
33 -9.6474 2.00000
34 -9.5472 2.00000
35 -8.0388 2.00000
36 -7.9463 2.00000
37 -7.6673 2.00000
38 -7.3675 2.00000
39 -7.0786 2.00000
40 -6.7723 2.00000
41 -6.6578 2.00000
42 -6.5319 2.00000
43 -6.3437 2.00000
44 -6.1974 2.00000
45 -6.1789 2.00000
46 -6.0448 2.00000
47 -5.9960 2.00000
48 -5.7799 2.00000
49 -5.6403 2.00000
50 -4.4093 1.00072
51 -0.0554 -0.00000
52 0.0995 -0.00000
53 0.4334 -0.00000
54 0.4742 -0.00000
55 0.5247 -0.00000
56 0.7030 -0.00000
57 0.7504 -0.00000
58 0.8681 -0.00000
59 0.9704 0.00000
60 1.0716 0.00000
61 1.2943 0.00000
62 1.4229 0.00000
63 1.5998 0.00000
64 1.6413 0.00000
65 1.6685 0.00000
66 1.7263 0.00000
67 1.7780 0.00000
68 1.8211 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2869 2.00000
2 -25.0469 2.00000
3 -24.4460 2.00000
4 -24.3014 2.00000
5 -24.2689 2.00000
6 -24.1236 2.00000
7 -23.7381 2.00000
8 -21.0334 2.00000
9 -16.5832 2.00000
10 -16.3565 2.00000
11 -16.2069 2.00000
12 -15.8440 2.00000
13 -15.7122 2.00000
14 -15.2432 2.00000
15 -13.2015 2.00000
16 -12.2627 2.00000
17 -11.7986 2.00000
18 -11.4883 2.00000
19 -11.3775 2.00000
20 -11.3198 2.00000
21 -11.0971 2.00000
22 -10.9350 2.00000
23 -10.6332 2.00000
24 -10.3161 2.00000
25 -10.2641 2.00000
26 -10.0917 2.00000
27 -10.0642 2.00000
28 -9.9668 2.00000
29 -9.9444 2.00000
30 -9.8850 2.00000
31 -9.8451 2.00000
32 -9.7942 2.00000
33 -9.6475 2.00000
34 -9.5471 2.00000
35 -8.0384 2.00000
36 -7.9462 2.00000
37 -7.6670 2.00000
38 -7.3679 2.00000
39 -7.0778 2.00000
40 -6.7724 2.00000
41 -6.6577 2.00000
42 -6.5325 2.00000
43 -6.3437 2.00000
44 -6.1975 2.00000
45 -6.1783 2.00000
46 -6.0446 2.00000
47 -5.9955 2.00000
48 -5.7796 2.00000
49 -5.6403 2.00000
50 -4.4089 0.99752
51 0.1192 -0.00000
52 0.1618 -0.00000
53 0.2248 -0.00000
54 0.4161 -0.00000
55 0.5169 -0.00000
56 0.5847 -0.00000
57 0.6833 -0.00000
58 0.8622 -0.00000
59 1.0037 0.00000
60 1.1053 0.00000
61 1.1825 0.00000
62 1.3518 0.00000
63 1.5602 0.00000
64 1.6124 0.00000
65 1.7316 0.00000
66 1.8271 0.00000
67 1.8745 0.00000
68 1.9903 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
19.609 27.365 0.001 0.004 0.001 0.001 0.008 0.001
27.365 38.195 0.001 0.006 0.001 0.001 0.011 0.002
0.001 0.001 4.347 0.001 0.001 8.110 0.001 0.002
0.004 0.006 0.001 4.346 0.001 0.001 8.109 0.001
0.001 0.001 0.001 0.001 4.346 0.002 0.001 8.109
0.001 0.001 8.110 0.001 0.002 15.140 0.003 0.003
0.008 0.011 0.001 8.109 0.001 0.003 15.137 0.002
0.001 0.002 0.002 0.001 8.109 0.003 0.002 15.137
total augmentation occupancy for first ion, spin component: 1
13.063 -6.942 -0.160 0.156 -0.003 0.067 -0.048 0.004
-6.942 3.862 0.104 -0.132 -0.001 -0.041 0.034 -0.002
-0.160 0.104 6.054 0.167 0.172 -2.005 -0.072 -0.094
0.156 -0.132 0.167 5.866 0.068 -0.072 -1.918 -0.034
-0.003 -0.001 0.172 0.068 5.982 -0.094 -0.034 -1.949
0.067 -0.041 -2.005 -0.072 -0.094 0.687 0.028 0.039
-0.048 0.034 -0.072 -1.918 -0.034 0.028 0.650 0.014
0.004 -0.002 -0.094 -0.034 -1.949 0.039 0.014 0.662
------------------------ 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 2024.00844 2270.34775 1169.10212 -254.50468 743.08335 -497.03788
Hartree 3349.81672 3667.59914 2439.18942 -193.38218 679.85123 -328.86390
E(xc) -411.60277 -411.67263 -411.38991 -0.04321 0.13725 -0.48829
Local -6477.88303 -7058.46778 -4706.94974 441.57164 -1418.09576 813.27636
n-local -197.03227 -203.57638 -198.02279 -2.68009 -1.31923 -3.54495
augment 38.43258 39.84452 38.35388 0.64648 0.07485 1.07091
Kinetic 1651.26725 1673.13777 1645.28452 8.16614 -3.81999 15.12447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9230261 -5.7175468 -7.3624338 -0.2259077 -0.0883065 -0.4632764
in kB -4.3933973 -4.2409833 -5.4610762 -0.1675668 -0.0655012 -0.3436347
external PRESSURE = -4.6984856 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
-----------------------------------------------------------------------------------------------
0.327E+02 0.707E+02 0.471E+02 -.330E+02 -.709E+02 -.487E+02 0.154E+00 0.164E+00 0.164E+01 0.133E-03 0.152E-04 0.262E-03
-.461E+02 0.202E+01 -.682E+02 0.472E+02 -.109E+01 0.692E+02 -.103E+01 -.921E+00 -.861E+00 -.713E-04 -.261E-03 -.130E-03
0.160E+02 0.180E+03 -.118E+03 -.194E+02 -.196E+03 0.130E+03 0.349E+01 0.160E+02 -.125E+02 -.203E-04 -.126E-03 0.998E-04
0.798E+02 -.182E+03 0.130E+03 -.874E+02 0.180E+03 -.163E+03 0.747E+01 0.197E+01 0.336E+02 -.835E-04 0.297E-03 0.383E-03
-.173E+03 0.378E+02 -.307E+03 0.202E+03 -.293E+02 0.322E+03 -.298E+02 -.856E+01 -.157E+02 -.432E-03 -.107E-03 0.904E-04
-.312E+03 -.128E+01 -.147E+03 0.333E+03 -.118E+02 0.173E+03 -.206E+02 0.131E+02 -.252E+02 0.290E-03 0.298E-03 -.442E-03
-.976E+02 -.159E+03 0.176E+03 0.114E+03 0.183E+03 -.158E+03 -.168E+02 -.240E+02 -.182E+02 0.179E-04 -.218E-04 -.296E-03
0.594E+02 0.316E+03 0.110E+03 -.851E+02 -.340E+03 -.117E+03 0.256E+02 0.248E+02 0.711E+01 0.533E-03 -.248E-03 0.287E-04
0.250E+03 0.225E+03 0.979E+02 -.260E+03 -.259E+03 -.105E+03 0.986E+01 0.341E+02 0.657E+01 -.425E-03 0.486E-03 0.110E-03
0.195E+02 -.235E+03 -.505E+02 -.195E+02 0.240E+03 0.526E+02 0.132E+00 -.498E+01 -.216E+01 -.225E-03 0.324E-03 0.392E-03
0.108E+03 0.116E+03 -.222E+03 -.113E+03 -.119E+03 0.225E+03 0.539E+01 0.264E+01 -.385E+01 -.192E-03 -.497E-04 0.150E-04
-.190E+03 -.134E+03 0.117E+03 0.193E+03 0.137E+03 -.123E+03 -.235E+01 -.340E+01 0.559E+01 0.164E-03 0.102E-03 -.156E-03
-.353E+01 -.443E+02 0.284E+03 0.284E+01 0.444E+02 -.291E+03 0.689E+00 -.165E+00 0.661E+01 0.158E-04 -.338E-04 -.112E-03
-.202E+03 0.151E+03 0.542E+02 0.209E+03 -.152E+03 -.542E+02 -.659E+01 0.163E+01 -.376E-01 0.850E-04 -.912E-04 -.292E-04
0.232E+03 -.836E+02 0.383E+02 -.236E+03 0.886E+02 -.375E+02 0.459E+01 -.509E+01 -.849E+00 -.264E-03 0.163E-03 0.682E-04
0.348E+02 -.643E+02 -.711E+02 -.362E+02 0.696E+02 0.754E+02 0.137E+01 -.525E+01 -.435E+01 0.911E-05 -.223E-04 -.490E-04
-.523E+02 -.643E+02 -.460E+02 0.564E+02 0.663E+02 0.482E+02 -.411E+01 -.196E+01 -.236E+01 -.541E-04 0.157E-04 -.596E-05
0.308E+02 -.809E+02 0.303E+02 -.325E+02 0.849E+02 -.331E+02 0.185E+01 -.396E+01 0.286E+01 0.939E-05 -.164E-05 0.553E-04
-.969E+01 0.681E+02 -.614E+02 0.115E+02 -.727E+02 0.638E+02 -.177E+01 0.468E+01 -.244E+01 -.392E-04 0.527E-04 -.398E-04
0.314E+02 -.220E+02 -.829E+02 -.333E+02 0.256E+02 0.867E+02 0.182E+01 -.365E+01 -.391E+01 -.148E-05 -.327E-04 -.636E-04
0.705E+02 0.366E+02 -.109E+02 -.747E+02 -.378E+02 0.780E+01 0.435E+01 0.116E+01 0.323E+01 0.387E-04 0.258E-04 0.281E-04
-.843E+02 0.442E+01 0.245E+02 0.894E+02 -.633E+01 -.257E+02 -.515E+01 0.198E+01 0.110E+01 -.443E-04 0.217E-04 0.153E-04
-.104E+02 -.255E+02 0.695E+02 0.717E+01 0.248E+02 -.741E+02 0.326E+01 0.671E+00 0.459E+01 0.665E-04 0.158E-04 0.662E-04
-.363E+02 -.822E+02 0.832E+00 0.366E+02 0.874E+02 0.301E+00 -.380E+00 -.539E+01 -.114E+01 0.321E-05 -.748E-04 -.169E-04
-.600E+02 -.106E+02 0.703E+02 0.651E+02 0.109E+02 -.729E+02 -.505E+01 -.313E+00 0.256E+01 -.342E-04 -.134E-04 0.304E-04
0.289E+02 0.461E+02 0.735E+02 -.315E+02 -.509E+02 -.754E+02 0.259E+01 0.468E+01 0.189E+01 0.335E-04 0.355E-04 0.236E-04
0.339E+02 -.600E+02 0.612E+02 -.371E+02 0.646E+02 -.629E+02 0.306E+01 -.450E+01 0.162E+01 0.334E-04 -.407E-04 0.216E-04
-.327E+02 0.721E+02 0.452E+02 0.336E+02 -.769E+02 -.482E+02 -.793E+00 0.477E+01 0.304E+01 -.820E-05 0.413E-04 0.321E-04
-.700E+02 -.131E+02 0.437E+02 0.729E+02 0.172E+02 -.462E+02 -.293E+01 -.413E+01 0.238E+01 -.157E-04 -.609E-04 0.248E-04
-.527E+02 0.397E+02 -.505E+02 0.547E+02 -.404E+02 0.559E+02 -.199E+01 0.740E+00 -.525E+01 -.295E-04 -.562E-06 -.735E-04
0.445E+02 -.352E+02 -.443E+02 -.439E+02 0.380E+02 0.494E+02 -.565E+00 -.270E+01 -.498E+01 -.403E-04 -.379E-04 -.681E-04
0.351E+02 -.549E+02 0.607E+02 -.344E+02 0.588E+02 -.649E+02 -.722E+00 -.375E+01 0.411E+01 -.432E-04 -.604E-04 0.856E-04
0.853E+02 0.178E+02 0.118E+02 -.907E+02 -.200E+02 -.122E+02 0.531E+01 0.211E+01 0.335E+00 0.494E-04 0.504E-04 0.137E-04
0.285E+02 -.140E+02 -.509E+01 -.323E+02 0.128E+02 0.194E+01 0.370E+01 0.131E+01 0.318E+01 0.153E-04 -.607E-05 0.336E-05
-.638E+01 -.218E+02 -.323E+02 0.100E+02 0.233E+02 0.355E+02 -.364E+01 -.145E+01 -.319E+01 0.121E-05 -.486E-05 -.122E-04
0.223E+03 -.549E+02 -.211E+03 -.238E+03 0.266E+02 0.215E+03 0.146E+02 0.279E+02 -.431E+01 0.777E-04 0.168E-03 -.141E-03
-----------------------------------------------------------------------------------------------
0.506E+01 -.601E+02 0.193E+02 0.256E-12 0.107E-12 -.313E-12 -.507E+01 0.601E+02 -.193E+02 -.448E-03 0.816E-03 0.212E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.51957 4.33494 4.90247 -0.067532 -0.058418 0.025228
5.50224 6.02164 7.32145 -0.000878 0.010953 0.137001
4.92469 4.78457 6.41931 0.111739 0.128277 0.043279
4.57677 7.34113 6.89788 -0.165601 0.056614 0.438892
5.48146 5.66811 8.91815 -0.188390 -0.082169 -0.166622
7.07835 6.33907 7.03806 0.042632 0.005061 -0.007351
5.13907 5.49383 3.90500 0.013996 0.053380 0.040460
5.12218 2.85800 4.54518 -0.086028 -0.008316 -0.001907
2.90291 4.14468 4.74836 0.050180 -0.056151 -0.061637
4.19023 8.34003 7.82690 0.146689 0.175298 -0.143869
4.38820 5.06646 9.62969 -0.067163 -0.029774 -0.056836
7.57486 7.06399 5.91034 0.053832 0.008995 -0.030924
4.96990 5.47365 2.48564 -0.008754 0.003599 0.028481
6.52522 2.60264 4.52914 -0.041893 -0.052924 -0.040049
1.99078 5.23601 4.87853 0.010153 -0.026445 -0.016018
3.08794 8.74833 9.39883 0.002667 0.042179 -0.043822
5.09838 8.76939 8.34013 0.005702 0.004349 -0.152502
3.79449 9.19599 7.21606 0.094319 0.008284 0.010519
4.74264 4.13775 10.11135 -0.001531 0.098256 -0.092524
4.04171 5.77222 10.40134 0.004509 -0.071173 -0.061413
3.53054 4.83160 8.96830 0.196281 0.029822 0.135421
8.58381 6.67842 5.69412 -0.037557 0.068059 -0.037978
6.93550 6.93073 5.02078 0.069483 0.014947 0.032216
7.64817 8.14248 6.14429 -0.013954 -0.116279 -0.008501
5.95071 5.53315 1.99656 0.133437 0.008806 0.003662
4.46645 4.56182 2.13593 -0.067961 -0.107453 -0.015553
4.37687 6.34357 2.17675 -0.084150 0.104765 -0.027399
6.68032 1.68680 3.94656 0.097050 -0.082220 -0.010382
7.09041 3.42319 4.05942 0.021113 0.051037 -0.059526
6.90913 2.45919 5.54886 0.030054 -0.051171 0.098803
2.10738 5.75080 5.84250 0.014467 0.044324 0.107620
2.13834 5.96687 4.07003 -0.029023 0.088617 -0.065719
0.97501 4.83031 4.81188 -0.091240 -0.032962 -0.012308
2.51709 10.70812 9.49481 -0.012169 0.081798 0.026479
3.06293 10.91511 9.96878 -0.017450 0.039387 0.005302
3.26129 7.94158 8.77962 -0.117031 -0.351353 -0.020521
-----------------------------------------------------------------------------------
total drift: -0.014480 -0.002957 -0.011440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.2744252313 eV
energy without entropy= -198.2180065256 energy(sigma->0) = -198.25561900
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.635 0.984 0.494 2.113
2 0.631 0.972 0.484 2.087
3 1.233 2.986 0.005 4.224
4 1.244 2.932 0.012 4.188
5 1.238 2.935 0.012 4.185
6 1.238 2.942 0.012 4.192
7 1.239 2.936 0.012 4.187
8 1.239 2.940 0.013 4.192
9 1.239 2.939 0.012 4.190
10 0.667 1.432 0.061 2.159
11 0.666 1.440 0.039 2.145
12 0.666 1.446 0.040 2.152
13 0.667 1.454 0.040 2.161
14 0.667 1.454 0.041 2.161
15 0.667 1.454 0.040 2.161
16 0.162 0.004 0.000 0.166
17 0.158 0.002 0.000 0.160
18 0.159 0.002 0.000 0.161
19 0.166 0.002 0.000 0.168
20 0.166 0.002 0.000 0.168
21 0.165 0.002 0.000 0.167
22 0.167 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 0.168 0.002 0.000 0.170
26 0.167 0.002 0.000 0.169
27 0.168 0.002 0.000 0.170
28 0.168 0.002 0.000 0.170
29 0.167 0.002 0.000 0.169
30 0.167 0.002 0.000 0.169
31 0.167 0.002 0.000 0.169
32 0.167 0.002 0.000 0.170
33 0.168 0.002 0.000 0.170
34 0.157 0.001 0.000 0.158
35 0.157 0.001 0.000 0.158
36 1.031 2.033 0.021 3.085
--------------------------------------------------
tot 18.26 33.32 1.34 52.92
total amount of memory used by VASP MPI-rank0 155976. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4021. 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): 59.373
User time (sec): 50.108
System time (sec): 9.265
Elapsed time (sec): 63.843
Maximum memory used (kb): 769016.
Average memory used (kb): N/A
Minor page faults: 170429
Major page faults: 3
Voluntary context switches: 3903