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 2025.12.19 22:12:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.003 -0.042 -0.037 -0.015 -0.006 -1.266 3*-0.002 -0.004 0 -0.001 2*0 -0.002 4*0 -0.001 14*0
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
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.562 0.558 0.481- 2 1.62 4 1.63 3 1.63 5 1.68
2 0.603 0.614 0.364- 7 1.43 1 1.62
3 0.628 0.608 0.588- 9 1.44 1 1.63
4 0.582 0.423 0.479- 11 1.44 1 1.63
5 0.425 0.582 0.491- 13 1.40 1 1.68
6 0.348 0.709 0.734- 33 1.07 14 1.71
7 0.549 0.696 0.296- 15 1.10 16 1.11 2 1.43 8 1.52
8 0.635 0.773 0.246- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.627 0.725 0.616- 20 1.10 21 1.11 3 1.44 10 1.52
10 0.651 0.740 0.739- 22 1.10 24 1.10 23 1.10 9 1.52
11 0.682 0.367 0.445- 25 1.10 26 1.11 4 1.44 12 1.52
12 0.769 0.362 0.538- 27 1.10 29 1.10 28 1.10 11 1.52
13 0.359 0.555 0.584- 30 1.11 34 1.13 5 1.40 14 1.46
14 0.283 0.640 0.627- 31 0.99 32 1.27 13 1.46 6 1.71
15 0.502 0.653 0.230- 7 1.10
16 0.488 0.743 0.346- 7 1.11
17 0.595 0.836 0.192- 8 1.10
18 0.695 0.726 0.195- 8 1.10
19 0.682 0.818 0.312- 8 1.10
20 0.691 0.769 0.566- 9 1.10
21 0.545 0.762 0.596- 9 1.11
22 0.653 0.828 0.760- 10 1.10
23 0.732 0.701 0.761- 10 1.10
24 0.585 0.699 0.789- 10 1.10
25 0.657 0.282 0.421- 11 1.10
26 0.717 0.408 0.371- 11 1.11
27 0.842 0.315 0.509- 12 1.10
28 0.735 0.320 0.612- 12 1.10
29 0.795 0.446 0.562- 12 1.10
30 0.410 0.533 0.658- 13 1.11
31 0.221 0.619 0.677- 14 0.99
32 0.237 0.681 0.542- 14 1.27
33 0.315 0.764 0.672- 6 1.07
34 0.307 0.480 0.564- 13 1.13
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 1728.0000
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 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.561782510 0.557726060 0.480517370
0.602711590 0.613815960 0.364285730
0.628270720 0.608120020 0.588006150
0.582259110 0.423220520 0.479318030
0.424642420 0.581695570 0.491314660
0.347648800 0.708500440 0.733932630
0.548946140 0.695976480 0.296100500
0.635353830 0.773464180 0.246092770
0.627436950 0.724640820 0.616067590
0.650608220 0.739526640 0.739302580
0.682464900 0.367123740 0.445455310
0.768991160 0.362158920 0.537645540
0.359361880 0.554929550 0.583888290
0.283315180 0.639556190 0.627096460
0.502286730 0.652904280 0.229771240
0.487845820 0.743271000 0.346380680
0.594698780 0.835703780 0.192319180
0.695455650 0.726493820 0.195225590
0.681630650 0.817734820 0.311736290
0.690733970 0.768670930 0.565962600
0.544805490 0.761612470 0.595854520
0.653495220 0.828345780 0.760365600
0.731588490 0.701472590 0.760876080
0.585401190 0.699290330 0.789288650
0.657191910 0.282110360 0.421113260
0.717299630 0.408025640 0.370637450
0.842412880 0.315280610 0.509384270
0.734639200 0.320363150 0.611880960
0.795391810 0.446465210 0.562179940
0.409956910 0.532558310 0.658163590
0.221334880 0.619241620 0.676971500
0.237452960 0.681482310 0.541723450
0.314545140 0.763551820 0.671992470
0.307003080 0.479545010 0.563912010
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
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 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 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
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 5 8 20
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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 = 2 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 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
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
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.82 342.97
Fermi-wavevector in a.u.,A,eV,Ry = 0.602180 1.137955 4.933757 0.362621
Thomas-Fermi vector in A = 1.654692
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
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 20
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 : 1728.00
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 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.56178251 0.55772606 0.48051737
0.60271159 0.61381596 0.36428573
0.62827072 0.60812002 0.58800615
0.58225911 0.42322052 0.47931803
0.42464242 0.58169557 0.49131466
0.34764880 0.70850044 0.73393263
0.54894614 0.69597648 0.29610050
0.63535383 0.77346418 0.24609277
0.62743695 0.72464082 0.61606759
0.65060822 0.73952664 0.73930258
0.68246490 0.36712374 0.44545531
0.76899116 0.36215892 0.53764554
0.35936188 0.55492955 0.58388829
0.28331518 0.63955619 0.62709646
0.50228673 0.65290428 0.22977124
0.48784582 0.74327100 0.34638068
0.59469878 0.83570378 0.19231918
0.69545565 0.72649382 0.19522559
0.68163065 0.81773482 0.31173629
0.69073397 0.76867093 0.56596260
0.54480549 0.76161247 0.59585452
0.65349522 0.82834578 0.76036560
0.73158849 0.70147259 0.76087608
0.58540119 0.69929033 0.78928865
0.65719191 0.28211036 0.42111326
0.71729963 0.40802564 0.37063745
0.84241288 0.31528061 0.50938427
0.73463920 0.32036315 0.61188096
0.79539181 0.44646521 0.56217994
0.40995691 0.53255831 0.65816359
0.22133488 0.61924162 0.67697150
0.23745296 0.68148231 0.54172345
0.31454514 0.76355182 0.67199247
0.30700308 0.47954501 0.56391201
position of ions in cartesian coordinates (Angst):
6.74139012 6.69271272 5.76620844
7.23253908 7.36579152 4.37142876
7.53924864 7.29744024 7.05607380
6.98710932 5.07864624 5.75181636
5.09570904 6.98034684 5.89577592
4.17178560 8.50200528 8.80719156
6.58735368 8.35171776 3.55320600
7.62424596 9.28157016 2.95311324
7.52924340 8.69568984 7.39281108
7.80729864 8.87431968 8.87163096
8.18957880 4.40548488 5.34546372
9.22789392 4.34590704 6.45174648
4.31234256 6.65915460 7.00665948
3.39978216 7.67467428 7.52515752
6.02744076 7.83485136 2.75725488
5.85414984 8.91925200 4.15656816
7.13638536 10.02844536 2.30783016
8.34546780 8.71792584 2.34270708
8.17956780 9.81281784 3.74083548
8.28880764 9.22405116 6.79155120
6.53766588 9.13934964 7.15025424
7.84194264 9.94014936 9.12438720
8.77906188 8.41767108 9.13051296
7.02481428 8.39148396 9.47146380
7.88630292 3.38532432 5.05335912
8.60759556 4.89630768 4.44764940
10.10895456 3.78336732 6.11261124
8.81567040 3.84435780 7.34257152
9.54470172 5.35758252 6.74615928
4.91948292 6.39069972 7.89796308
2.65601856 7.43089944 8.12365800
2.84943552 8.17778772 6.50068140
3.77454168 9.16262184 8.06390964
3.68403696 5.75454012 6.76694412
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 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 297352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2871. kBytes
fftplans : 20519. kBytes
grid : 73459. kBytes
one-center: 208. kBytes
wavefun : 170295. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization -1.3770000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) : 0.6289707E+03 (-0.2524804E+04)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -6704.87760459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.61600276
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00322107
eigenvalues EBANDS = -559.58255905
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 628.97067818 eV
energy without entropy = 628.96745712 energy(sigma->0) = 628.96960449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) :-0.6495318E+03 (-0.6174230E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -6704.87760459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.61600276
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00409333
eigenvalues EBANDS = -1209.11526132
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.56115182 eV
energy without entropy = -20.56524515 energy(sigma->0) = -20.56251626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.1757160E+03 (-0.1748660E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -6704.87760459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.61600276
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00609221
eigenvalues EBANDS = -1384.83323502
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.27712664 eV
energy without entropy = -196.28321885 energy(sigma->0) = -196.27915738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) :-0.8414354E+01 (-0.8388550E+01)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -6704.87760459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.61600276
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00579796
eigenvalues EBANDS = -1393.24729461
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.69148048 eV
energy without entropy = -204.69727845 energy(sigma->0) = -204.69341314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2853
total energy-change (2. order) :-0.1450770E+00 (-0.1449094E+00)
number of electron 85.9999997 magnetization -0.9029452
augmentation part 4.8776749 magnetization -0.9474078
Broyden mixing:
rms(total) = 0.26244E+01 rms(broyden)= 0.26216E+01
rms(prec ) = 0.31534E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -6704.87760459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.61600276
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1393.39237158
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.83655749 eV
energy without entropy = -204.84235541 energy(sigma->0) = -204.83849013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) : 0.1671833E+02 (-0.3694229E+01)
number of electron 85.9999990 magnetization -0.5252896
augmentation part 4.2851506 magnetization -0.4607200
Broyden mixing:
rms(total) = 0.12860E+01 rms(broyden)= 0.12856E+01
rms(prec ) = 0.14803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -6882.90332328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.17999552
PAW double counting = 4292.78749105 -4290.99875994
entropy T*S EENTRO = 0.01253447
eigenvalues EBANDS = -1207.13283096
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.11822258 eV
energy without entropy = -188.13075705 energy(sigma->0) = -188.12240074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) : 0.1756253E+01 (-0.6363237E+00)
number of electron 85.9999992 magnetization -0.2281072
augmentation part 4.2105142 magnetization -0.2176718
Broyden mixing:
rms(total) = 0.62713E+00 rms(broyden)= 0.62699E+00
rms(prec ) = 0.71990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
0.9147 1.7923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -6967.60505938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.40061296
PAW double counting = 5957.84540404 -5956.31759114
entropy T*S EENTRO = 0.00772247
eigenvalues EBANDS = -1124.62972897
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.36196946 eV
energy without entropy = -186.36969193 energy(sigma->0) = -186.36454362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) : 0.2113234E+00 (-0.1151832E+00)
number of electron 85.9999993 magnetization -0.0681227
augmentation part 4.2221377 magnetization -0.1210334
Broyden mixing:
rms(total) = 0.21037E+00 rms(broyden)= 0.21020E+00
rms(prec ) = 0.27097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
2.1290 1.1736 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7012.52972916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.61185076
PAW double counting = 7049.92835298 -7048.39363154
entropy T*S EENTRO = 0.01298094
eigenvalues EBANDS = -1081.71714060
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.15064605 eV
energy without entropy = -186.16362700 energy(sigma->0) = -186.15497304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.5215368E-01 (-0.1448861E-01)
number of electron 85.9999993 magnetization -0.0179874
augmentation part 4.2049488 magnetization -0.0358766
Broyden mixing:
rms(total) = 0.91263E-01 rms(broyden)= 0.91226E-01
rms(prec ) = 0.14197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.1896 1.3710 0.7884 0.7884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7034.43654429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.59219619
PAW double counting = 7351.14907185 -7349.61735332
entropy T*S EENTRO = 0.00963600
eigenvalues EBANDS = -1060.73216936
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.09849238 eV
energy without entropy = -186.10812837 energy(sigma->0) = -186.10170437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.2967896E-01 (-0.8087015E-02)
number of electron 85.9999993 magnetization 0.0059989
augmentation part 4.1956434 magnetization -0.0195107
Broyden mixing:
rms(total) = 0.54687E-01 rms(broyden)= 0.54638E-01
rms(prec ) = 0.10235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.1562 1.7222 0.9173 0.9173 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7044.36981406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.84519820
PAW double counting = 7381.72474200 -7380.16618430
entropy T*S EENTRO = 0.01799715
eigenvalues EBANDS = -1051.11678089
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.12817134 eV
energy without entropy = -186.14616849 energy(sigma->0) = -186.13417039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.6342460E-02 (-0.1151707E-02)
number of electron 85.9999993 magnetization 0.0174459
augmentation part 4.1989359 magnetization -0.0604519
Broyden mixing:
rms(total) = 0.65406E-01 rms(broyden)= 0.65119E-01
rms(prec ) = 0.10628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.1594 1.7283 0.8727 0.8727 0.6485 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7050.49659535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.94202381
PAW double counting = 7370.67533900 -7369.09302376
entropy T*S EENTRO = 0.02858290
eigenvalues EBANDS = -1045.11482603
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.12182888 eV
energy without entropy = -186.15041178 energy(sigma->0) = -186.13135651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) : 0.4317356E-02 (-0.1060751E-02)
number of electron 85.9999993 magnetization 0.0857211
augmentation part 4.1982837 magnetization -0.0179347
Broyden mixing:
rms(total) = 0.60287E-01 rms(broyden)= 0.60195E-01
rms(prec ) = 0.94704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.1803 1.7231 0.9573 0.7744 0.6375 0.6639 0.6639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7052.13382544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.97074835
PAW double counting = 7367.89621703 -7366.31363821
entropy T*S EENTRO = 0.03033882
eigenvalues EBANDS = -1043.50402264
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.11751152 eV
energy without entropy = -186.14785034 energy(sigma->0) = -186.12762446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) : 0.3044307E-01 (-0.1697646E-02)
number of electron 85.9999993 magnetization 0.1384240
augmentation part 4.1950447 magnetization 0.0842188
Broyden mixing:
rms(total) = 0.76853E-01 rms(broyden)= 0.76817E-01
rms(prec ) = 0.98888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.0771 2.0771 0.9390 0.9390 0.9280 0.9280 0.6464 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7058.43706676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.10171760
PAW double counting = 7359.38564902 -7357.79806195
entropy T*S EENTRO = 0.02203628
eigenvalues EBANDS = -1037.29801319
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.08706845 eV
energy without entropy = -186.10910472 energy(sigma->0) = -186.09441387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.1467083E-01 (-0.1101473E-01)
number of electron 85.9999994 magnetization 0.0755958
augmentation part 4.1993132 magnetization 0.1102186
Broyden mixing:
rms(total) = 0.15752E+00 rms(broyden)= 0.15711E+00
rms(prec ) = 0.17348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.2077 2.2077 1.1300 1.1300 0.7327 0.7327 0.8170 0.6429 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7066.83050811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.19267642
PAW double counting = 7335.04554960 -7333.43838967
entropy T*S EENTRO = 0.02162814
eigenvalues EBANDS = -1029.02936622
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.10173928 eV
energy without entropy = -186.12336742 energy(sigma->0) = -186.10894866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1651361E-01 (-0.2138452E-02)
number of electron 85.9999994 magnetization 0.0164163
augmentation part 4.1986851 magnetization 0.0302313
Broyden mixing:
rms(total) = 0.84841E-01 rms(broyden)= 0.84794E-01
rms(prec ) = 0.11216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.5103 2.5103 0.9150 0.9150 1.3597 1.0122 1.0122 0.6988 0.6240 0.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7068.01833199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.20054695
PAW double counting = 7327.09100554 -7325.48667461
entropy T*S EENTRO = 0.02609210
eigenvalues EBANDS = -1027.86756144
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.11825289 eV
energy without entropy = -186.14434499 energy(sigma->0) = -186.12695026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) : 0.2339321E-01 (-0.2995512E-02)
number of electron 85.9999993 magnetization -0.0340893
augmentation part 4.1961829 magnetization 0.0187515
Broyden mixing:
rms(total) = 0.27788E-01 rms(broyden)= 0.27255E-01
rms(prec ) = 0.37572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.5710 2.5710 0.9492 0.9492 1.1791 1.1791 0.9042 0.9042 0.6512 0.6512
0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7072.52264477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.28410448
PAW double counting = 7322.57571328 -7320.97130818
entropy T*S EENTRO = 0.02881391
eigenvalues EBANDS = -1023.42620896
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.09485968 eV
energy without entropy = -186.12367359 energy(sigma->0) = -186.10446432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1841199E-01 (-0.7569984E-03)
number of electron 85.9999992 magnetization -0.1136841
augmentation part 4.1948388 magnetization -0.0070123
Broyden mixing:
rms(total) = 0.57389E-01 rms(broyden)= 0.56859E-01
rms(prec ) = 0.70214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.8068 2.5979 0.9463 0.9463 1.3322 1.3322 0.8610 0.8610 0.8749 0.8079
0.6332 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7074.37372648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.28226862
PAW double counting = 7323.98784616 -7322.37838569
entropy T*S EENTRO = 0.03126147
eigenvalues EBANDS = -1021.59920631
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.11327168 eV
energy without entropy = -186.14453314 energy(sigma->0) = -186.12369217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.4599109E-02 (-0.6590939E-03)
number of electron 85.9999992 magnetization -0.0864860
augmentation part 4.1938200 magnetization -0.0545624
Broyden mixing:
rms(total) = 0.80224E-01 rms(broyden)= 0.80115E-01
rms(prec ) = 0.84279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
3.7470 2.4747 1.6032 1.6032 0.9564 0.9564 0.9546 0.9546 0.7260 0.7260
0.6998 0.6189 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7076.77416355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.30778047
PAW double counting = 7323.53507132 -7321.92416927
entropy T*S EENTRO = 0.01700689
eigenvalues EBANDS = -1019.20686898
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.10867257 eV
energy without entropy = -186.12567946 energy(sigma->0) = -186.11434153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.1354182E-01 (-0.6221710E-03)
number of electron 85.9999993 magnetization -0.0870860
augmentation part 4.1933559 magnetization -0.0155873
Broyden mixing:
rms(total) = 0.23247E-01 rms(broyden)= 0.23183E-01
rms(prec ) = 0.32569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
4.4236 2.5090 1.9019 0.9542 0.9542 1.4379 0.8680 0.8680 0.8948 0.8948
0.6289 0.6289 0.6188 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7077.63296223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.30132249
PAW double counting = 7323.30838733 -7321.69617974
entropy T*S EENTRO = 0.02782160
eigenvalues EBANDS = -1018.36727439
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.12221438 eV
energy without entropy = -186.15003598 energy(sigma->0) = -186.13148825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.5232089E-02 (-0.1935782E-03)
number of electron 85.9999993 magnetization -0.0758222
augmentation part 4.1945235 magnetization -0.0397303
Broyden mixing:
rms(total) = 0.32500E-01 rms(broyden)= 0.32234E-01
rms(prec ) = 0.35681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
4.6918 2.5282 1.9379 0.9571 0.9571 1.4800 0.9202 0.9202 0.9862 0.9862
0.7812 0.3424 0.6292 0.6292 0.5054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.28628059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.29141895
PAW double counting = 7321.74228163 -7320.12912263
entropy T*S EENTRO = 0.02674714
eigenvalues EBANDS = -1017.70916152
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.12744647 eV
energy without entropy = -186.15419361 energy(sigma->0) = -186.13636219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.3477516E-02 (-0.2761602E-03)
number of electron 85.9999993 magnetization -0.0802903
augmentation part 4.1948912 magnetization -0.0495116
Broyden mixing:
rms(total) = 0.38544E-01 rms(broyden)= 0.38429E-01
rms(prec ) = 0.51133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
4.9036 2.6354 2.1389 1.4982 0.9626 0.9626 1.1479 1.1479 1.0187 1.0187
0.8605 0.6894 0.5539 0.5539 0.6182 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.44370978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.28489246
PAW double counting = 7322.24498577 -7320.63234709
entropy T*S EENTRO = 0.02897533
eigenvalues EBANDS = -1017.55039124
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13092399 eV
energy without entropy = -186.15989932 energy(sigma->0) = -186.14058243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.7499184E-03 (-0.7064822E-03)
number of electron 85.9999993 magnetization -0.0868514
augmentation part 4.1940197 magnetization 0.0008334
Broyden mixing:
rms(total) = 0.31308E-01 rms(broyden)= 0.30751E-01
rms(prec ) = 0.34395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
5.6007 2.6957 2.2138 0.9624 0.9624 1.3804 0.9916 0.9916 1.0701 1.0701
1.0589 0.7257 0.6974 0.6228 0.3427 0.5101 0.5101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.38875057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27945910
PAW double counting = 7323.96054005 -7322.34844031
entropy T*S EENTRO = 0.03052914
eigenvalues EBANDS = -1017.60168187
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13167391 eV
energy without entropy = -186.16220305 energy(sigma->0) = -186.14185029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.2547535E-02 (-0.6390204E-04)
number of electron 85.9999993 magnetization -0.0856589
augmentation part 4.1943292 magnetization 0.0004975
Broyden mixing:
rms(total) = 0.27346E-01 rms(broyden)= 0.27300E-01
rms(prec ) = 0.33673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
5.9119 2.8336 2.1940 1.7220 0.9598 0.9598 0.9051 0.9051 1.2138 1.0310
1.0310 0.8376 0.3427 0.7094 0.7094 0.5569 0.5569 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.58579845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27566716
PAW double counting = 7323.52436242 -7321.91211365
entropy T*S EENTRO = 0.02984954
eigenvalues EBANDS = -1017.40285901
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13422144 eV
energy without entropy = -186.16407098 energy(sigma->0) = -186.14417129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.5138253E-03 (-0.4319432E-04)
number of electron 85.9999993 magnetization -0.0853909
augmentation part 4.1944264 magnetization -0.0265321
Broyden mixing:
rms(total) = 0.61834E-02 rms(broyden)= 0.55071E-02
rms(prec ) = 0.72492E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
6.3137 3.0709 2.2406 1.9378 0.9594 0.9594 0.8668 0.8668 1.0949 1.0949
1.1582 0.9149 0.9149 0.3427 0.7323 0.5588 0.5588 0.6548 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.77762704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27540402
PAW double counting = 7323.69350345 -7322.08171586
entropy T*S EENTRO = 0.02847949
eigenvalues EBANDS = -1017.20944989
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13473527 eV
energy without entropy = -186.16321476 energy(sigma->0) = -186.14422843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.1964129E-02 (-0.2712854E-04)
number of electron 85.9999993 magnetization -0.0819572
augmentation part 4.1939618 magnetization -0.0117037
Broyden mixing:
rms(total) = 0.78911E-02 rms(broyden)= 0.78397E-02
rms(prec ) = 0.10625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
6.4940 3.1520 2.3248 1.8507 0.9597 0.9597 1.3059 1.3059 0.9060 0.9060
1.0747 1.0747 0.9035 0.3427 0.7107 0.7107 0.5640 0.5640 0.6521 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.77794755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27384090
PAW double counting = 7323.62294698 -7322.01128511
entropy T*S EENTRO = 0.02873509
eigenvalues EBANDS = -1017.20966027
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13669940 eV
energy without entropy = -186.16543448 energy(sigma->0) = -186.14627776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.5424368E-03 (-0.6704324E-05)
number of electron 85.9999993 magnetization -0.0795176
augmentation part 4.1941645 magnetization -0.0133667
Broyden mixing:
rms(total) = 0.30774E-02 rms(broyden)= 0.30507E-02
rms(prec ) = 0.40053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
7.1580 3.9344 2.3530 2.1312 1.7021 0.9602 0.9602 0.9002 0.9002 1.1658
1.0518 1.0518 0.9373 0.9373 0.3427 0.7507 0.7507 0.5631 0.5631 0.6311
0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.80712668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27318713
PAW double counting = 7324.04049999 -7322.42865411
entropy T*S EENTRO = 0.02870358
eigenvalues EBANDS = -1017.18052230
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13724183 eV
energy without entropy = -186.16594542 energy(sigma->0) = -186.14680969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.3939771E-03 (-0.4098988E-05)
number of electron 85.9999993 magnetization -0.0799198
augmentation part 4.1943458 magnetization -0.0219167
Broyden mixing:
rms(total) = 0.67767E-02 rms(broyden)= 0.66849E-02
rms(prec ) = 0.86885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
7.5392 4.1462 2.3021 2.3021 1.6915 0.9601 0.9601 0.9076 0.9076 1.1337
1.1337 1.1254 1.0206 1.0206 0.3427 0.7318 0.6801 0.6801 0.5780 0.5780
0.6307 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.84542506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27214532
PAW double counting = 7323.86573050 -7322.25394498
entropy T*S EENTRO = 0.02849303
eigenvalues EBANDS = -1017.14130518
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13763581 eV
energy without entropy = -186.16612884 energy(sigma->0) = -186.14713349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) :-0.1349899E-03 (-0.2189062E-05)
number of electron 85.9999993 magnetization -0.0796708
augmentation part 4.1942421 magnetization -0.0181864
Broyden mixing:
rms(total) = 0.25759E-02 rms(broyden)= 0.25641E-02
rms(prec ) = 0.32215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
8.0213 4.8698 2.5822 2.5822 2.0760 0.9602 0.9602 0.9169 0.9169 1.3147
1.0723 1.0723 1.0561 1.0561 0.7760 0.7760 0.3427 0.7938 0.5681 0.5681
0.6740 0.6282 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.84362131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27230118
PAW double counting = 7323.80745744 -7322.19556284
entropy T*S EENTRO = 0.02849933
eigenvalues EBANDS = -1017.14351517
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13777080 eV
energy without entropy = -186.16627014 energy(sigma->0) = -186.14727058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.1143814E-03 (-0.1407853E-05)
number of electron 85.9999993 magnetization -0.0798385
augmentation part 4.1942173 magnetization -0.0154891
Broyden mixing:
rms(total) = 0.11019E-02 rms(broyden)= 0.10314E-02
rms(prec ) = 0.12499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
8.3574 5.3286 2.7135 2.5521 2.1167 0.9602 0.9602 0.9145 0.9145 1.0387
1.0387 1.1872 1.1018 1.1018 1.0252 0.7898 0.7898 0.3427 0.7731 0.5676
0.5676 0.6822 0.6265 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.83946883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27248970
PAW double counting = 7324.00005330 -7322.38799666
entropy T*S EENTRO = 0.02860138
eigenvalues EBANDS = -1017.14823463
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13788518 eV
energy without entropy = -186.16648656 energy(sigma->0) = -186.14741898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.4461563E-04 (-0.4097010E-06)
number of electron 85.9999993 magnetization -0.0802421
augmentation part 4.1942462 magnetization -0.0154374
Broyden mixing:
rms(total) = 0.15729E-02 rms(broyden)= 0.15678E-02
rms(prec ) = 0.18844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
8.5303 5.5259 2.7900 2.5772 2.1042 0.9602 0.9602 1.4196 1.4196 0.9150
0.9150 1.1161 1.1161 1.0187 1.0187 0.7840 0.7840 0.3427 0.7674 0.7674
0.5678 0.5678 0.6402 0.6280 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.84023324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27245829
PAW double counting = 7324.04194948 -7322.42988319
entropy T*S EENTRO = 0.02864126
eigenvalues EBANDS = -1017.14753295
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13792980 eV
energy without entropy = -186.16657105 energy(sigma->0) = -186.14747688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.3593567E-04 (-0.2353894E-06)
number of electron 85.9999993 magnetization -0.0804863
augmentation part 4.1942194 magnetization -0.0157021
Broyden mixing:
rms(total) = 0.15434E-02 rms(broyden)= 0.15431E-02
rms(prec ) = 0.18979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
8.7082 5.6485 2.9545 2.5985 2.1668 2.1668 0.9602 0.9602 0.9144 0.9144
1.0440 1.0440 1.0946 1.0946 1.0253 0.9272 0.9272 0.8010 0.8010 0.3427
0.5679 0.5679 0.7371 0.6555 0.6069 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.84504243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27261432
PAW double counting = 7324.01268268 -7322.40063849
entropy T*S EENTRO = 0.02864741
eigenvalues EBANDS = -1017.14289979
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13796573 eV
energy without entropy = -186.16661315 energy(sigma->0) = -186.14751487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.1357722E-04 (-0.1008037E-06)
number of electron 85.9999993 magnetization -0.0804866
augmentation part 4.1942363 magnetization -0.0166693
Broyden mixing:
rms(total) = 0.47742E-03 rms(broyden)= 0.46781E-03
rms(prec ) = 0.62602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
8.7912 5.7568 3.0833 2.6000 2.2904 2.2904 0.9602 0.9602 0.9141 0.9141
1.0882 1.0882 1.1635 1.1635 1.0305 1.0305 0.3427 0.7655 0.7655 0.8987
0.8477 0.5677 0.5677 0.7038 0.6543 0.6057 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.84842789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27254665
PAW double counting = 7323.96590482 -7322.35384421
entropy T*S EENTRO = 0.02859816
eigenvalues EBANDS = -1017.13942741
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13797931 eV
energy without entropy = -186.16657747 energy(sigma->0) = -186.14751203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.6263231E-05 (-0.6921102E-07)
number of electron 85.9999993 magnetization -0.0804866
augmentation part 4.1942363 magnetization -0.0166693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3900.18116467
-Hartree energ DENC = -7078.85120956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.27254858
PAW double counting = 7323.94743567 -7322.33538565
entropy T*S EENTRO = 0.02858196
eigenvalues EBANDS = -1017.13662712
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.13798557 eV
energy without entropy = -186.16656753 energy(sigma->0) = -186.14751289
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.4108 2 -79.6349 3 -79.5149 4 -79.5071 5 -79.8152
6 -79.5378 7 -58.9935 8 -57.5863 9 -58.8546 10 -57.3680
11 -58.8778 12 -57.4549 13 -59.3090 14 -59.5626 15 -40.9845
16 -41.0414 17 -41.0330 18 -40.8644 19 -40.9017 20 -40.9374
21 -40.8702 22 -40.9016 23 -40.6578 24 -40.5828 25 -40.9181
26 -40.9210 27 -40.9735 28 -40.7363 29 -40.7233 30 -41.2039
31 -43.0100 32 -41.3235 33 -43.1178 34 -41.2189
E-fermi : -5.3341 XC(G=0): -2.1211 alpha+bet : -1.1391
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1183 1.00000
2 -24.4006 1.00000
3 -24.1260 1.00000
4 -24.0440 1.00000
5 -23.2821 1.00000
6 -18.1564 1.00000
7 -17.8225 1.00000
8 -17.6220 1.00000
9 -17.5474 1.00000
10 -14.7910 1.00000
11 -14.4374 1.00000
12 -14.3412 1.00000
13 -14.0550 1.00000
14 -12.6184 1.00000
15 -11.7441 1.00000
16 -11.3859 1.00000
17 -11.2692 1.00000
18 -10.9519 1.00000
19 -10.6206 1.00000
20 -10.5308 1.00000
21 -10.4333 1.00000
22 -10.3823 1.00000
23 -10.0436 1.00000
24 -9.4457 1.00000
25 -9.2722 1.00000
26 -9.0395 1.00000
27 -8.7312 1.00000
28 -8.5170 1.00000
29 -8.3822 1.00000
30 -8.2807 1.00000
31 -8.1362 1.00000
32 -8.0326 1.00000
33 -7.9190 1.00000
34 -7.4032 1.00000
35 -6.9681 1.00000
36 -6.6290 1.00000
37 -6.5787 1.00000
38 -6.3504 1.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.586 27.333 -0.001 -0.001 -0.001 -0.003 -0.002 -0.002
27.333 38.150 -0.002 -0.001 -0.001 -0.004 -0.003 -0.003
-0.001 -0.002 4.343 -0.001 -0.000 8.102 -0.002 -0.000
-0.001 -0.001 -0.001 4.343 -0.000 -0.002 8.102 -0.001
-0.001 -0.001 -0.000 -0.000 4.343 -0.000 -0.001 8.102
-0.003 -0.004 8.102 -0.002 -0.000 15.124 -0.003 -0.000
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-0.002 -0.003 -0.000 -0.001 8.102 -0.000 -0.001 15.125
pseudopotential strength for first ion, spin component: 2
19.586 27.333 -0.001 -0.001 -0.001 -0.003 -0.002 -0.002
27.333 38.150 -0.002 -0.001 -0.001 -0.004 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.124 0.087 -0.117 6.206 0.140 0.057 -2.045 -0.053
0.340 -0.188 0.053 0.140 5.513 -0.021 -0.053 -1.800
0.028 -0.021 -1.963 0.057 -0.021 0.668 -0.024 0.008
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 16.78334 16.78334 16.78334
Ewald 1317.22140 1047.52230 1535.43206 -408.93259 251.81835 -348.41639
Hartree 2403.03084 2097.86984 2577.95603 -308.64458 239.76284 -298.65627
E(xc) -345.60422 -345.52637 -345.37399 -0.34677 -0.07576 -0.00024
Local -4643.20419 -4050.32817 -5028.51261 704.37900 -499.12597 643.41904
n-local -179.81653 -174.44176 -175.98815 -1.36520 0.94925 1.22371
augment 28.90614 27.29042 27.69151 0.89975 0.34521 -0.32080
Kinetic 1397.48965 1379.27417 1381.28382 15.78743 6.53941 -3.14618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1935707 -1.5562347 -10.7279966 1.7770567 0.2133142 -5.8971129
in kB -4.8154058 -1.4429189 -9.9468478 1.6476620 0.1977819 -5.4677202
external PRESSURE = -5.4017242 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1728.00
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 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.166E+01 0.379E+02 0.305E+02 -.357E+00 -.372E+02 -.303E+02 -.210E+01 -.845E+00 -.173E+00 -.589E-03 -.251E-03 0.351E-03
-.150E+03 0.328E+02 0.195E+03 0.178E+03 -.445E+02 -.204E+03 -.276E+02 0.118E+02 0.831E+01 -.494E-03 0.222E-03 -.263E-03
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0.117E+03 0.260E+03 0.476E+01 -.143E+03 -.277E+03 0.515E+01 0.268E+02 0.170E+02 -.990E+01 -.736E-03 -.356E-03 -.408E-04
0.202E+03 -.453E+01 0.174E+03 -.210E+03 0.183E+02 -.205E+03 0.883E+01 -.132E+02 0.303E+02 -.531E-03 0.102E-03 0.143E-03
0.645E+02 -.130E+03 -.269E+03 -.476E+02 0.120E+03 0.300E+03 -.191E+02 0.110E+02 -.360E+02 -.332E-04 0.462E-05 0.489E-04
0.987E+02 -.988E+02 0.160E+03 -.102E+03 0.103E+03 -.164E+03 0.328E+01 -.453E+01 0.412E+01 -.511E-03 0.600E-03 -.457E-03
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-.666E+02 -.196E+03 -.381E+02 0.665E+02 0.202E+03 0.398E+02 -.215E+00 -.628E+01 -.172E+01 -.383E-03 0.125E-03 0.153E-03
-.774E+02 -.895E+02 -.172E+03 0.772E+02 0.888E+02 0.172E+03 0.439E+00 0.421E+00 -.471E+00 -.286E-03 0.590E-04 0.267E-03
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0.149E+03 0.134E+03 -.755E+02 -.152E+03 -.138E+03 0.811E+02 0.240E+01 0.175E+01 -.451E+01 -.131E-03 0.142E-03 -.371E-04
0.194E+03 -.453E+02 -.959E+01 -.194E+03 0.420E+02 0.594E+01 0.243E+01 0.547E+01 0.394E+00 0.235E-03 0.235E-03 0.411E-03
0.474E+02 0.203E+02 0.738E+02 -.503E+02 -.230E+02 -.779E+02 0.289E+01 0.264E+01 0.406E+01 -.102E-03 0.311E-04 -.122E-03
0.580E+02 -.598E+02 -.401E+00 -.617E+02 0.626E+02 0.333E+01 0.375E+01 -.284E+01 -.299E+01 -.100E-03 0.844E-04 -.179E-04
0.174E+02 -.585E+02 0.494E+02 -.198E+02 0.622E+02 -.526E+02 0.236E+01 -.372E+01 0.322E+01 -.498E-04 0.538E-04 -.538E-04
-.549E+02 0.109E+02 0.542E+02 0.585E+02 -.137E+02 -.572E+02 -.363E+01 0.280E+01 0.304E+01 -.104E-04 0.392E-04 -.853E-04
-.466E+02 -.559E+02 -.177E+02 0.494E+02 0.585E+02 0.216E+02 -.280E+01 -.264E+01 -.389E+01 -.141E-04 0.972E-04 -.330E-04
-.621E+02 -.625E+02 0.251E+02 0.660E+02 0.652E+02 -.282E+02 -.382E+01 -.269E+01 0.304E+01 -.125E-04 0.590E-04 0.102E-04
0.424E+02 -.678E+02 0.313E+01 -.471E+02 0.699E+02 -.421E+01 0.486E+01 -.221E+01 0.111E+01 -.134E-03 0.270E-04 0.539E-04
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0.252E+02 0.113E+02 -.669E+02 -.292E+02 -.137E+02 0.700E+02 0.399E+01 0.246E+01 -.304E+01 -.148E-03 -.701E-05 0.784E-04
0.707E+01 0.837E+02 0.326E+02 -.863E+01 -.888E+02 -.342E+02 0.155E+01 0.518E+01 0.151E+01 -.472E-04 -.130E-03 -.421E-04
-.469E+02 0.458E+01 0.738E+02 0.489E+02 -.214E+01 -.784E+02 -.210E+01 -.244E+01 0.457E+01 0.588E-04 -.332E-04 -.973E-04
-.677E+02 0.443E+02 0.109E+02 0.721E+02 -.471E+02 -.125E+02 -.441E+01 0.279E+01 0.162E+01 0.125E-03 -.486E-04 -.350E-04
-.264E+01 0.489E+02 -.638E+02 0.646E+00 -.513E+02 0.682E+02 0.204E+01 0.244E+01 -.444E+01 0.568E-05 -.533E-04 0.435E-04
-.555E+02 -.294E+02 -.283E+02 0.571E+02 0.344E+02 0.298E+02 -.156E+01 -.507E+01 -.154E+01 0.101E-03 0.223E-04 0.293E-04
-.803E+01 0.464E+02 -.722E+02 0.111E+02 -.480E+02 0.764E+02 -.294E+01 0.125E+01 -.452E+01 -.744E-04 0.725E-04 0.568E-04
0.816E+02 0.186E+02 -.442E+02 -.912E+02 -.224E+02 0.516E+02 0.590E+01 0.164E+01 -.502E+01 0.303E-04 0.198E-04 0.844E-04
0.574E+02 -.323E+02 0.422E+02 -.574E+02 0.334E+02 -.426E+02 0.165E+01 -.112E+01 0.301E+01 0.168E-04 -.217E-04 0.189E-04
0.435E+02 -.871E+02 0.262E+02 -.439E+02 0.909E+02 -.272E+02 0.199E+01 -.360E+01 0.379E+01 0.943E-04 -.140E-03 0.183E-03
0.608E+02 0.741E+02 0.611E+01 -.633E+02 -.780E+02 -.720E+01 0.283E+01 0.423E+01 0.107E+01 -.641E-04 -.727E-05 -.105E-04
-----------------------------------------------------------------------------------------------
0.198E+02 -.455E+02 0.245E+02 0.142E-13 -.298E-12 -.163E-12 -.198E+02 0.455E+02 -.245E+02 -.408E-02 0.122E-02 0.816E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.74139 6.69271 5.76621 -0.800550 -0.179125 0.071884
7.23254 7.36579 4.37143 0.058139 0.131029 -0.271713
7.53925 7.29744 7.05607 0.181819 0.153900 0.299947
6.98711 5.07865 5.75182 0.020943 0.020066 0.004891
5.09571 6.98035 5.89578 0.641677 0.524922 -0.481298
4.17179 8.50201 8.80719 -2.233544 1.424561 -5.049238
6.58735 8.35172 3.55321 -0.053651 0.093913 0.072764
7.62425 9.28157 2.95311 0.034655 -0.001042 -0.010800
7.52924 8.69569 7.39281 -0.306988 0.218289 0.021078
7.80730 8.87432 8.87163 0.212651 -0.323719 -0.023293
8.18958 4.40548 5.34546 0.021084 -0.093364 -0.086471
9.22789 4.34591 6.45175 -0.121840 0.052342 0.155752
4.31234 6.65915 7.00666 0.058435 -2.206892 1.110233
3.39978 7.67467 7.52516 2.074117 2.103433 -3.252930
6.02744 7.83485 2.75725 -0.020891 -0.040674 -0.026146
5.85415 8.91925 4.15657 0.050538 -0.041255 -0.061600
7.13639 10.02845 2.30783 -0.001233 -0.010855 0.007206
8.34547 8.71793 2.34271 -0.010976 0.010155 0.012720
8.17957 9.81282 3.74084 -0.012740 -0.004123 -0.014588
8.28881 9.22405 6.79155 0.044984 -0.052923 -0.069270
6.53767 9.13935 7.15025 0.198306 -0.102084 0.030066
7.84194 9.94015 9.12439 -0.005522 0.124661 0.040537
8.77906 8.41767 9.13051 -0.099743 0.086624 0.003544
7.02481 8.39148 9.47146 -0.040286 0.032365 0.013281
7.88630 3.38532 5.05336 -0.011224 0.059071 -0.002841
8.60760 4.89631 4.44765 -0.039400 0.000049 0.013541
10.10895 3.78337 6.11261 0.052505 -0.026257 -0.028013
8.81567 3.84436 7.34257 0.043861 0.033126 -0.058136
9.54470 5.35758 6.74616 0.019764 -0.038636 0.006852
4.91948 6.39070 7.89796 0.165548 -0.283864 -0.320219
2.65602 7.43090 8.12366 -3.694328 -2.213113 2.427772
2.84944 8.17779 6.50068 1.707098 0.061733 2.692067
3.77454 9.16262 8.06391 1.584144 0.181561 2.785283
3.68404 5.75454 6.76694 0.282646 0.306122 -0.012861
-----------------------------------------------------------------------------------
total drift: -0.003704 0.006872 0.000792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -186.1379855735 eV
energy without entropy= -186.1665675286 energy(sigma->0) = -186.14751289
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.9 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.635 0.981 0.490 2.105
2 1.235 2.953 0.011 4.199
3 1.243 2.935 0.012 4.190
4 1.237 2.943 0.012 4.192
5 1.236 2.946 0.013 4.195
6 1.295 2.727 0.010 4.033
7 0.664 1.429 0.045 2.139
8 0.674 1.508 0.025 2.207
9 0.664 1.428 0.044 2.137
10 0.674 1.510 0.026 2.209
11 0.664 1.429 0.045 2.138
12 0.674 1.508 0.025 2.208
13 0.665 1.468 0.051 2.183
14 0.692 1.404 0.032 2.127
15 0.168 0.002 0.000 0.170
16 0.167 0.002 0.000 0.169
17 0.164 0.002 0.000 0.166
18 0.165 0.002 0.000 0.167
19 0.165 0.002 0.000 0.167
20 0.168 0.002 0.000 0.170
21 0.166 0.002 0.000 0.168
22 0.165 0.002 0.000 0.167
23 0.164 0.002 0.000 0.166
24 0.164 0.002 0.000 0.167
25 0.168 0.002 0.000 0.170
26 0.167 0.002 0.000 0.169
27 0.165 0.002 0.000 0.167
28 0.164 0.002 0.000 0.166
29 0.164 0.002 0.000 0.166
30 0.164 0.002 0.000 0.166
31 0.193 0.004 0.000 0.196
32 0.136 0.001 0.000 0.137
33 0.134 0.004 0.000 0.139
34 0.162 0.002 0.000 0.164
--------------------------------------------------
tot 15.53 27.21 0.84 43.58
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 -0.000 -0.001 0.000 -0.001
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.002 -0.000 -0.002
6 -0.001 -0.047 0.000 -0.047
7 0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.001 -0.000 -0.001
14 0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 0.000 -0.000 -0.000 0.000
26 -0.000 -0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 0.000 -0.000 -0.000 0.000
29 0.000 -0.000 -0.000 0.000
30 -0.000 -0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 0.000 -0.000 -0.000 0.000
33 0.000 -0.000 -0.000 0.000
34 -0.000 0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.05 -0.00 -0.05
total amount of memory used by VASP MPI-rank0 297352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2871. kBytes
fftplans : 20519. kBytes
grid : 73459. kBytes
one-center: 208. kBytes
wavefun : 170295. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 510.551
User time (sec): 352.586
System time (sec): 157.965
Elapsed time (sec): 514.288
Maximum memory used (kb): 835196.
Average memory used (kb): N/A
Minor page faults: 366835
Major page faults: 0
Voluntary context switches: 57043