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 22:12:16
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 0.561 0.557 0.482- 2 1.63 4 1.63 5 1.65 3 1.65
2 0.604 0.615 0.367- 7 1.43 1 1.63
3 0.630 0.606 0.591- 9 1.44 1 1.65
4 0.583 0.423 0.479- 11 1.44 1 1.63
5 0.426 0.581 0.493- 13 1.43 1 1.65
6 0.335 0.732 0.682- 33 0.81 14 1.45
7 0.548 0.695 0.298- 15 1.10 16 1.10 2 1.43 8 1.52
8 0.633 0.774 0.247- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.629 0.723 0.620- 20 1.11 21 1.11 3 1.44 10 1.51
10 0.659 0.736 0.742- 22 1.10 24 1.10 23 1.10 9 1.51
11 0.684 0.367 0.447- 25 1.10 26 1.10 4 1.44 12 1.52
12 0.767 0.359 0.542- 29 1.10 27 1.10 28 1.10 11 1.52
13 0.359 0.553 0.587- 34 1.09 30 1.11 5 1.43 14 1.47
14 0.282 0.641 0.621- 31 1.06 32 1.21 6 1.45 13 1.47
15 0.502 0.650 0.232- 7 1.10
16 0.486 0.741 0.347- 7 1.10
17 0.590 0.834 0.192- 8 1.10
18 0.694 0.728 0.197- 8 1.10
19 0.677 0.820 0.312- 8 1.10
20 0.690 0.767 0.566- 9 1.11
21 0.546 0.759 0.604- 9 1.11
22 0.663 0.825 0.763- 10 1.10
23 0.741 0.699 0.759- 10 1.10
24 0.597 0.696 0.795- 10 1.10
25 0.659 0.283 0.419- 11 1.10
26 0.721 0.410 0.374- 11 1.10
27 0.842 0.313 0.514- 12 1.10
28 0.731 0.315 0.613- 12 1.10
29 0.793 0.442 0.569- 12 1.10
30 0.412 0.537 0.662- 13 1.11
31 0.217 0.615 0.675- 14 1.06
32 0.235 0.673 0.538- 14 1.21
33 0.300 0.788 0.668- 6 0.81
34 0.312 0.477 0.569- 13 1.09
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)
0.561151810 0.557112670 0.482345890
0.603990910 0.615497300 0.367020840
0.629506290 0.606308730 0.590934300
0.583023630 0.422707830 0.479297040
0.426417270 0.580908770 0.492983310
0.334596840 0.731751180 0.681886720
0.547964620 0.695163630 0.297748180
0.632522900 0.773973370 0.246610360
0.629137690 0.722685280 0.619718190
0.659400400 0.736278390 0.741503380
0.683863450 0.367101420 0.446727440
0.767339830 0.359126870 0.541528250
0.358935270 0.552675200 0.586960950
0.282334360 0.641386620 0.621165970
0.502438850 0.649808590 0.231978740
0.485631990 0.741457100 0.347212560
0.590430200 0.834296730 0.191817370
0.693914670 0.727762100 0.196726500
0.677380970 0.820439040 0.311649340
0.689864020 0.766757440 0.566336150
0.545775200 0.758898990 0.604098430
0.662993740 0.825114620 0.763350450
0.741268290 0.698617610 0.758868380
0.596962800 0.695770960 0.794886720
0.658878670 0.283166140 0.419009020
0.720948120 0.410155220 0.374329920
0.841554680 0.312770310 0.514090250
0.730702320 0.315236650 0.613260640
0.793400140 0.442393040 0.569376830
0.411926410 0.537442340 0.661707990
0.217417380 0.614510410 0.674632770
0.235450320 0.673178630 0.538200730
0.299793450 0.787510320 0.667505630
0.312046290 0.476615440 0.569293690
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)
0.56115181 0.55711267 0.48234589
0.60399091 0.61549730 0.36702084
0.62950629 0.60630873 0.59093430
0.58302363 0.42270783 0.47929704
0.42641727 0.58090877 0.49298331
0.33459684 0.73175118 0.68188672
0.54796462 0.69516363 0.29774818
0.63252290 0.77397337 0.24661036
0.62913769 0.72268528 0.61971819
0.65940040 0.73627839 0.74150338
0.68386345 0.36710142 0.44672744
0.76733983 0.35912687 0.54152825
0.35893527 0.55267520 0.58696095
0.28233436 0.64138662 0.62116597
0.50243885 0.64980859 0.23197874
0.48563199 0.74145710 0.34721256
0.59043020 0.83429673 0.19181737
0.69391467 0.72776210 0.19672650
0.67738097 0.82043904 0.31164934
0.68986402 0.76675744 0.56633615
0.54577520 0.75889899 0.60409843
0.66299374 0.82511462 0.76335045
0.74126829 0.69861761 0.75886838
0.59696280 0.69577096 0.79488672
0.65887867 0.28316614 0.41900902
0.72094812 0.41015522 0.37432992
0.84155468 0.31277031 0.51409025
0.73070232 0.31523665 0.61326064
0.79340014 0.44239304 0.56937683
0.41192641 0.53744234 0.66170799
0.21741738 0.61451041 0.67463277
0.23545032 0.67317863 0.53820073
0.29979345 0.78751032 0.66750563
0.31204629 0.47661544 0.56929369
position of ions in cartesian coordinates (Angst):
6.73382172 6.68535204 5.78815068
7.24789092 7.38596760 4.40425008
7.55407548 7.27570476 7.09121160
6.99628356 5.07249396 5.75156448
5.11700724 6.97090524 5.91579972
4.01516208 8.78101416 8.18264064
6.57557544 8.34196356 3.57297816
7.59027480 9.28768044 2.95932432
7.54965228 8.67222336 7.43661828
7.91280480 8.83534068 8.89804056
8.20636140 4.40521704 5.36072928
9.20807796 4.30952244 6.49833900
4.30722324 6.63210240 7.04353140
3.38801232 7.69663944 7.45399164
6.02926620 7.79770308 2.78374488
5.82758388 8.89748520 4.16655072
7.08516240 10.01156076 2.30180844
8.32697604 8.73314520 2.36071800
8.12857164 9.84526848 3.73979208
8.27836824 9.20108928 6.79603380
6.54930240 9.10678788 7.24918116
7.95592488 9.90137544 9.16020540
8.89521948 8.38341132 9.10642056
7.16355360 8.34925152 9.53864064
7.90654404 3.39799368 5.02810824
8.65137744 4.92186264 4.49195904
10.09865616 3.75324372 6.16908300
8.76842784 3.78283980 7.35912768
9.52080168 5.30871648 6.83252196
4.94311692 6.44930808 7.94049588
2.60900856 7.37412492 8.09559324
2.82540384 8.07814356 6.45840876
3.59752140 9.45012384 8.01006756
3.74455548 5.71938528 6.83152428
--------------------------------------------------------------------------------------------------------
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 297348. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2867. 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 1340
Maximum index for augmentation-charges 1344 (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 : 2430
total energy-change (2. order) : 0.6363764E+03 (-0.2536613E+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 = 3967.64263621
-Hartree energ DENC = -6753.54649156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.46684120
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.01618880
eigenvalues EBANDS = -571.80086526
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.37638512 eV
energy without entropy = 636.39257392 energy(sigma->0) = 636.38178139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) :-0.6588210E+03 (-0.6255426E+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 = 3967.64263621
-Hartree energ DENC = -6753.54649156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.46684120
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00448798
eigenvalues EBANDS = -1230.64251174
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.44458458 eV
energy without entropy = -22.44907255 energy(sigma->0) = -22.44608057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.1762398E+03 (-0.1755168E+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 = 3967.64263621
-Hartree energ DENC = -6753.54649156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.46684120
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00797512
eigenvalues EBANDS = -1406.88579230
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.68437799 eV
energy without entropy = -198.69235312 energy(sigma->0) = -198.68703637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.8214812E+01 (-0.8192735E+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 = 3967.64263621
-Hartree energ DENC = -6753.54649156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.46684120
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00653573
eigenvalues EBANDS = -1415.09916505
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.89919014 eV
energy without entropy = -206.90572587 energy(sigma->0) = -206.90136871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2871
total energy-change (2. order) :-0.1369190E+00 (-0.1367710E+00)
number of electron 86.0000044 magnetization -0.9033381
augmentation part 5.0139654 magnetization -0.9326310
Broyden mixing:
rms(total) = 0.26841E+01 rms(broyden)= 0.26814E+01
rms(prec ) = 0.32202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -6753.54649156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.46684120
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00653194
eigenvalues EBANDS = -1415.23608022
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.03610910 eV
energy without entropy = -207.04264104 energy(sigma->0) = -207.03828641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) : 0.1732841E+02 (-0.3851008E+01)
number of electron 86.0000042 magnetization -0.4994613
augmentation part 4.4209818 magnetization -0.4811657
Broyden mixing:
rms(total) = 0.12970E+01 rms(broyden)= 0.12966E+01
rms(prec ) = 0.14947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
1.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -6939.09038689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.32750534
PAW double counting = 4338.96426614 -4337.36602173
entropy T*S EENTRO = 0.02556028
eigenvalues EBANDS = -1220.96676656
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.70770133 eV
energy without entropy = -189.73326161 energy(sigma->0) = -189.71622142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) : 0.1977923E+01 (-0.6496169E+00)
number of electron 86.0000041 magnetization -0.2456162
augmentation part 4.3137888 magnetization -0.1822227
Broyden mixing:
rms(total) = 0.63702E+00 rms(broyden)= 0.63684E+00
rms(prec ) = 0.73492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
0.9620 1.7431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7028.63989284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.92599442
PAW double counting = 6053.45103457 -6052.25056941
entropy T*S EENTRO = 0.02135571
eigenvalues EBANDS = -1133.63584319
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.72977863 eV
energy without entropy = -187.75113434 energy(sigma->0) = -187.73689720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) : 0.1939174E+00 (-0.1270719E+00)
number of electron 86.0000042 magnetization -0.1120020
augmentation part 4.3388049 magnetization -0.1295538
Broyden mixing:
rms(total) = 0.22574E+00 rms(broyden)= 0.22561E+00
rms(prec ) = 0.28537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
2.0883 0.9975 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7074.39258839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.04516760
PAW double counting = 7175.33054480 -7174.10808600
entropy T*S EENTRO = 0.02081725
eigenvalues EBANDS = -1089.82985857
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.53586121 eV
energy without entropy = -187.55667845 energy(sigma->0) = -187.54280029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.5567623E-01 (-0.2083177E-01)
number of electron 86.0000043 magnetization -0.0620887
augmentation part 4.3238304 magnetization -0.0566542
Broyden mixing:
rms(total) = 0.10481E+00 rms(broyden)= 0.10478E+00
rms(prec ) = 0.15678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.2252 1.2871 0.8784 0.7121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7096.58140741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.06020495
PAW double counting = 7489.59305090 -7488.40495340
entropy T*S EENTRO = 0.02552150
eigenvalues EBANDS = -1068.57074362
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48018497 eV
energy without entropy = -187.50570648 energy(sigma->0) = -187.48869214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) : 0.4397251E-02 (-0.7755995E-02)
number of electron 86.0000042 magnetization -0.0379960
augmentation part 4.3113507 magnetization -0.0202853
Broyden mixing:
rms(total) = 0.53237E-01 rms(broyden)= 0.53194E-01
rms(prec ) = 0.10387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
2.1644 1.6912 0.9207 0.9207 0.6855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7107.00733834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.39208814
PAW double counting = 7538.08224910 -7536.88075474
entropy T*S EENTRO = 0.02797515
eigenvalues EBANDS = -1058.48814913
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.47578772 eV
energy without entropy = -187.50376287 energy(sigma->0) = -187.48511277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.8985633E-02 (-0.1511317E-02)
number of electron 86.0000042 magnetization -0.0175867
augmentation part 4.3114207 magnetization -0.0057869
Broyden mixing:
rms(total) = 0.33021E-01 rms(broyden)= 0.33002E-01
rms(prec ) = 0.77081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.0512 2.0512 0.8581 0.8581 0.8809 0.6914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7114.74912456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.53100954
PAW double counting = 7525.03077927 -7523.79701747
entropy T*S EENTRO = 0.02814031
eigenvalues EBANDS = -1050.90873128
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.46680209 eV
energy without entropy = -187.49494240 energy(sigma->0) = -187.47618219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.5494389E-02 (-0.1596088E-02)
number of electron 86.0000042 magnetization -0.0005217
augmentation part 4.3115053 magnetization 0.0071786
Broyden mixing:
rms(total) = 0.29527E-01 rms(broyden)= 0.29453E-01
rms(prec ) = 0.62652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
2.2320 2.2320 1.0608 1.0608 1.0328 0.6958 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7123.35056891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.67150046
PAW double counting = 7504.16517490 -7502.91441184
entropy T*S EENTRO = 0.02781606
eigenvalues EBANDS = -1042.45896048
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.46130770 eV
energy without entropy = -187.48912376 energy(sigma->0) = -187.47057972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) : 0.1820068E-02 (-0.2961547E-02)
number of electron 86.0000042 magnetization 0.0050665
augmentation part 4.3104256 magnetization 0.0085644
Broyden mixing:
rms(total) = 0.20194E-01 rms(broyden)= 0.20073E-01
rms(prec ) = 0.38907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
2.5586 2.5586 1.2757 0.9172 0.9172 0.9101 0.6808 0.4890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7132.38079568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.80704537
PAW double counting = 7485.67278425 -7484.41392099
entropy T*S EENTRO = 0.02881943
eigenvalues EBANDS = -1033.57156211
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.45948763 eV
energy without entropy = -187.48830707 energy(sigma->0) = -187.46909411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.8459527E-03 (-0.6737857E-03)
number of electron 86.0000042 magnetization 0.0035016
augmentation part 4.3095036 magnetization 0.0072847
Broyden mixing:
rms(total) = 0.13199E-01 rms(broyden)= 0.13194E-01
rms(prec ) = 0.25314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
3.1976 2.4388 1.3831 1.1018 0.9428 0.9428 0.7729 0.6544 0.5281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7137.65694817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86738883
PAW double counting = 7471.43405775 -7470.17019576
entropy T*S EENTRO = 0.02944884
eigenvalues EBANDS = -1028.36222717
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.46033359 eV
energy without entropy = -187.48978243 energy(sigma->0) = -187.47014987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.4449481E-02 (-0.4410286E-03)
number of electron 86.0000042 magnetization -0.0009450
augmentation part 4.3076704 magnetization 0.0038349
Broyden mixing:
rms(total) = 0.11002E-01 rms(broyden)= 0.10972E-01
rms(prec ) = 0.19352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
4.3370 2.3866 1.8589 1.3350 0.9454 0.9454 0.8162 0.8162 0.6369 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7141.04625900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.89631334
PAW double counting = 7469.43192080 -7468.16867385
entropy T*S EENTRO = 0.02919474
eigenvalues EBANDS = -1025.00542120
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.46478307 eV
energy without entropy = -187.49397781 energy(sigma->0) = -187.47451465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.6914800E-02 (-0.1708580E-03)
number of electron 86.0000042 magnetization -0.0046187
augmentation part 4.3072007 magnetization -0.0009046
Broyden mixing:
rms(total) = 0.47646E-02 rms(broyden)= 0.47422E-02
rms(prec ) = 0.10745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
5.0418 2.3336 2.3336 1.3128 0.9958 0.9958 0.9241 0.7964 0.7964 0.6350
0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7142.89849296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.89415038
PAW double counting = 7470.48226867 -7469.21797198
entropy T*S EENTRO = 0.02946947
eigenvalues EBANDS = -1023.15926354
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.47169787 eV
energy without entropy = -187.50116734 energy(sigma->0) = -187.48152102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.7223524E-02 (-0.9512700E-04)
number of electron 86.0000042 magnetization -0.0056030
augmentation part 4.3076464 magnetization -0.0029394
Broyden mixing:
rms(total) = 0.34965E-02 rms(broyden)= 0.34909E-02
rms(prec ) = 0.70912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5642
5.7215 2.6608 2.3761 1.2670 1.1552 1.0015 1.0015 0.9146 0.7980 0.7032
0.6372 0.5337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.60082607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.87878282
PAW double counting = 7474.13022625 -7472.86433806
entropy T*S EENTRO = 0.02953356
eigenvalues EBANDS = -1022.45044199
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.47892139 eV
energy without entropy = -187.50845495 energy(sigma->0) = -187.48876591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.3527192E-02 (-0.2627287E-04)
number of electron 86.0000042 magnetization -0.0050327
augmentation part 4.3079789 magnetization -0.0027385
Broyden mixing:
rms(total) = 0.27996E-02 rms(broyden)= 0.27989E-02
rms(prec ) = 0.51510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5993
6.1736 2.8926 2.3426 1.6457 1.2070 1.0147 1.0147 0.9206 0.9206 0.8144
0.5370 0.6212 0.6868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.74214933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86834953
PAW double counting = 7475.75205756 -7474.48541630
entropy T*S EENTRO = 0.02947201
eigenvalues EBANDS = -1022.30290415
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48244858 eV
energy without entropy = -187.51192059 energy(sigma->0) = -187.49227259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.2771663E-02 (-0.3192363E-04)
number of electron 86.0000042 magnetization -0.0040567
augmentation part 4.3077733 magnetization -0.0018005
Broyden mixing:
rms(total) = 0.17296E-02 rms(broyden)= 0.17275E-02
rms(prec ) = 0.31255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
6.5283 3.3047 2.2319 2.1493 1.2149 1.0611 1.0611 0.9200 0.9200 0.8011
0.8011 0.5369 0.6212 0.6860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.81273897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86315462
PAW double counting = 7476.41076081 -7475.14452355
entropy T*S EENTRO = 0.02937424
eigenvalues EBANDS = -1022.22938949
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48522025 eV
energy without entropy = -187.51459448 energy(sigma->0) = -187.49501166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.1160568E-02 (-0.1111831E-04)
number of electron 86.0000042 magnetization -0.0029633
augmentation part 4.3075187 magnetization -0.0007102
Broyden mixing:
rms(total) = 0.19499E-02 rms(broyden)= 0.19471E-02
rms(prec ) = 0.28477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
6.8848 3.7132 2.3221 2.3221 1.3029 1.3029 0.9938 0.9938 0.9514 0.9514
0.7823 0.7823 0.5355 0.6731 0.6238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.87793754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86288511
PAW double counting = 7476.42320112 -7475.15744373
entropy T*S EENTRO = 0.02935122
eigenvalues EBANDS = -1022.16457909
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48638081 eV
energy without entropy = -187.51573203 energy(sigma->0) = -187.49616455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.7481169E-03 (-0.1074339E-04)
number of electron 86.0000042 magnetization -0.0023685
augmentation part 4.3076093 magnetization -0.0005492
Broyden mixing:
rms(total) = 0.74214E-03 rms(broyden)= 0.73690E-03
rms(prec ) = 0.12292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7323
7.5055 4.3441 2.4712 2.4712 1.5174 1.2784 1.0016 1.0016 0.9355 0.9355
0.8421 0.8421 0.5355 0.7448 0.6685 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.89119107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86154620
PAW double counting = 7475.68134977 -7474.41558322
entropy T*S EENTRO = 0.02941068
eigenvalues EBANDS = -1022.15080340
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48712893 eV
energy without entropy = -187.51653961 energy(sigma->0) = -187.49693249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.2701197E-03 (-0.1676041E-05)
number of electron 86.0000042 magnetization -0.0020384
augmentation part 4.3076202 magnetization -0.0004312
Broyden mixing:
rms(total) = 0.66434E-03 rms(broyden)= 0.66352E-03
rms(prec ) = 0.97665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7690
7.9910 4.8042 2.6233 2.4333 1.7627 1.1777 1.1777 0.9923 0.9923 0.9925
0.9925 0.8138 0.8138 0.5358 0.6917 0.6586 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.92152566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86244660
PAW double counting = 7475.51175215 -7474.24607728
entropy T*S EENTRO = 0.02939359
eigenvalues EBANDS = -1022.12153056
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48739905 eV
energy without entropy = -187.51679264 energy(sigma->0) = -187.49719691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.1409806E-03 (-0.1061058E-05)
number of electron 86.0000042 magnetization -0.0017984
augmentation part 4.3076355 magnetization -0.0003317
Broyden mixing:
rms(total) = 0.27320E-03 rms(broyden)= 0.27208E-03
rms(prec ) = 0.47942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
8.4007 5.1882 2.7673 2.4126 2.0565 0.9937 0.9937 1.1969 1.1969 1.1274
0.9738 0.9738 0.8018 0.8018 0.5356 0.6940 0.6396 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.92982555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86274529
PAW double counting = 7475.42673725 -7474.16108525
entropy T*S EENTRO = 0.02936862
eigenvalues EBANDS = -1022.11362249
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48754003 eV
energy without entropy = -187.51690865 energy(sigma->0) = -187.49732957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) :-0.8823163E-04 (-0.4550126E-06)
number of electron 86.0000042 magnetization -0.0016261
augmentation part 4.3076365 magnetization -0.0002971
Broyden mixing:
rms(total) = 0.18135E-03 rms(broyden)= 0.18052E-03
rms(prec ) = 0.29737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
8.6755 5.4946 3.0225 2.4066 2.2596 1.4992 0.9972 0.9972 1.1504 1.1504
1.0101 1.0101 0.8507 0.8507 0.5356 0.7626 0.6975 0.6387 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.92841072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86255759
PAW double counting = 7475.35758304 -7474.09189421
entropy T*S EENTRO = 0.02936404
eigenvalues EBANDS = -1022.11497010
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48762826 eV
energy without entropy = -187.51699230 energy(sigma->0) = -187.49741628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.3771951E-04 (-0.1861066E-06)
number of electron 86.0000042 magnetization -0.0014979
augmentation part 4.3076286 magnetization -0.0002864
Broyden mixing:
rms(total) = 0.12929E-03 rms(broyden)= 0.12900E-03
rms(prec ) = 0.19619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
8.8209 5.8402 3.4134 2.3988 2.3988 1.7339 1.2424 1.2424 0.9974 0.9974
1.1730 0.9627 0.9627 0.8117 0.8117 0.5357 0.7233 0.6727 0.6258 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.93673144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86274638
PAW double counting = 7475.40565941 -7474.13996977
entropy T*S EENTRO = 0.02936585
eigenvalues EBANDS = -1022.10687851
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48766598 eV
energy without entropy = -187.51703183 energy(sigma->0) = -187.49745460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.1830165E-04 (-0.1050062E-06)
number of electron 86.0000042 magnetization -0.0013976
augmentation part 4.3076165 magnetization -0.0003196
Broyden mixing:
rms(total) = 0.70762E-04 rms(broyden)= 0.70177E-04
rms(prec ) = 0.10698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8569
8.9382 6.1090 3.7598 2.4611 2.4611 1.8641 1.3229 1.3229 1.0033 1.0033
1.0141 1.0141 0.9801 0.9801 0.7922 0.7922 0.5357 0.7259 0.6641 0.6258
0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.94445013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86287696
PAW double counting = 7475.45172850 -7474.18606075
entropy T*S EENTRO = 0.02936869
eigenvalues EBANDS = -1022.09928966
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48768428 eV
energy without entropy = -187.51705298 energy(sigma->0) = -187.49747385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.7695098E-05 (-0.4641412E-07)
number of electron 86.0000042 magnetization -0.0013976
augmentation part 4.3076165 magnetization -0.0003196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3967.64263621
-Hartree energ DENC = -7143.94445275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86274243
PAW double counting = 7475.45676794 -7474.19109221
entropy T*S EENTRO = 0.02936894
eigenvalues EBANDS = -1022.09916843
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48769198 eV
energy without entropy = -187.51706092 energy(sigma->0) = -187.49748163
--------------------------------------------------------------------------------------------------------
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 -93.3475 2 -79.6279 3 -79.5102 4 -79.5139 5 -79.6486
6 -79.7548 7 -58.9707 8 -57.5787 9 -58.7925 10 -57.4249
11 -58.8749 12 -57.4463 13 -59.0593 14 -59.0108 15 -40.9808
16 -41.0143 17 -41.0353 18 -40.8691 19 -40.8969 20 -40.9222
21 -40.8030 22 -40.9184 23 -40.7305 24 -40.6813 25 -40.9312
26 -40.9389 27 -40.9477 28 -40.7476 29 -40.7157 30 -41.0791
31 -41.5693 32 -40.5560 33 -47.7624 34 -41.3571
E-fermi : -5.3391 XC(G=0): -2.1084 alpha+bet : -1.1391
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6604 1.00000
2 -24.9713 1.00000
3 -24.1543 1.00000
4 -24.0969 1.00000
5 -24.0129 1.00000
6 -18.1365 1.00000
7 -17.7998 1.00000
8 -17.6112 1.00000
9 -17.5456 1.00000
10 -14.7636 1.00000
11 -14.4066 1.00000
12 -14.3252 1.00000
13 -14.0539 1.00000
14 -12.4736 1.00000
15 -12.3277 1.00000
16 -11.5203 1.00000
17 -11.2951 1.00000
18 -11.2007 1.00000
19 -10.5936 1.00000
20 -10.5713 1.00000
21 -10.4174 1.00000
22 -10.2316 1.00000
23 -9.7671 1.00000
24 -9.4467 1.00000
25 -9.2360 1.00000
26 -9.0983 1.00000
27 -9.0140 1.00000
28 -8.5122 1.00000
29 -8.3734 1.00000
30 -8.3248 1.00000
31 -8.1210 1.00000
32 -8.0232 1.00000
33 -7.9710 1.00000
34 -7.5066 1.00000
35 -6.9233 1.00000
36 -6.6401 1.00000
37 -6.4712 1.00000
38 -6.3385 1.00000
39 -6.2112 1.00000
40 -6.0807 1.00000
41 -5.7610 1.00552
42 -5.5751 1.03513
43 -5.4787 0.95923
44 -0.1943 -0.00000
45 0.5104 0.00000
46 0.5233 0.00000
47 0.6463 0.00000
48 0.7284 0.00000
49 0.8118 0.00000
50 1.0979 0.00000
51 1.2597 0.00000
52 1.4295 0.00000
53 1.4822 0.00000
54 1.5878 0.00000
55 1.6708 0.00000
56 1.6885 0.00000
57 1.7241 0.00000
58 1.7329 0.00000
59 1.8537 0.00000
60 1.9414 0.00000
61 1.9977 0.00000
62 2.0215 0.00000
63 2.2658 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6605 1.00000
2 -24.9714 1.00000
3 -24.1542 1.00000
4 -24.0970 1.00000
5 -24.0129 1.00000
6 -18.1366 1.00000
7 -17.7998 1.00000
8 -17.6112 1.00000
9 -17.5456 1.00000
10 -14.7636 1.00000
11 -14.4067 1.00000
12 -14.3252 1.00000
13 -14.0540 1.00000
14 -12.4736 1.00000
15 -12.3277 1.00000
16 -11.5202 1.00000
17 -11.2951 1.00000
18 -11.2006 1.00000
19 -10.5934 1.00000
20 -10.5713 1.00000
21 -10.4175 1.00000
22 -10.2318 1.00000
23 -9.7671 1.00000
24 -9.4467 1.00000
25 -9.2360 1.00000
26 -9.0984 1.00000
27 -9.0140 1.00000
28 -8.5121 1.00000
29 -8.3733 1.00000
30 -8.3249 1.00000
31 -8.1210 1.00000
32 -8.0232 1.00000
33 -7.9708 1.00000
34 -7.5067 1.00000
35 -6.9231 1.00000
36 -6.6400 1.00000
37 -6.4713 1.00000
38 -6.3385 1.00000
39 -6.2111 1.00000
40 -6.0809 1.00000
41 -5.7614 1.00548
42 -5.5750 1.03512
43 -5.4790 0.95967
44 -0.0170 -0.00000
45 0.0447 0.00000
46 0.6933 0.00000
47 0.7973 0.00000
48 0.8707 0.00000
49 0.9263 0.00000
50 1.0207 0.00000
51 1.0537 0.00000
52 1.2290 0.00000
53 1.3002 0.00000
54 1.4606 0.00000
55 1.6245 0.00000
56 1.6558 0.00000
57 1.8375 0.00000
58 1.8856 0.00000
59 1.9691 0.00000
60 2.0194 0.00000
61 2.1307 0.00000
62 2.2531 0.00000
63 2.3463 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.6605 1.00000
2 -24.9714 1.00000
3 -24.1543 1.00000
4 -24.0969 1.00000
5 -24.0129 1.00000
6 -18.1366 1.00000
7 -17.7998 1.00000
8 -17.6112 1.00000
9 -17.5457 1.00000
10 -14.7636 1.00000
11 -14.4066 1.00000
12 -14.3251 1.00000
13 -14.0540 1.00000
14 -12.4736 1.00000
15 -12.3276 1.00000
16 -11.5203 1.00000
17 -11.2951 1.00000
18 -11.2005 1.00000
19 -10.5936 1.00000
20 -10.5711 1.00000
21 -10.4174 1.00000
22 -10.2317 1.00000
23 -9.7673 1.00000
24 -9.4468 1.00000
25 -9.2360 1.00000
26 -9.0984 1.00000
27 -9.0140 1.00000
28 -8.5122 1.00000
29 -8.3731 1.00000
30 -8.3249 1.00000
31 -8.1214 1.00000
32 -8.0230 1.00000
33 -7.9711 1.00000
34 -7.5067 1.00000
35 -6.9232 1.00000
36 -6.6402 1.00000
37 -6.4712 1.00000
38 -6.3386 1.00000
39 -6.2111 1.00000
40 -6.0808 1.00000
41 -5.7611 1.00552
42 -5.5752 1.03513
43 -5.4789 0.95958
44 -0.0547 -0.00000
45 0.1294 0.00000
46 0.6341 0.00000
47 0.7283 0.00000
48 0.8677 0.00000
49 0.8924 0.00000
50 1.0648 0.00000
51 1.1140 0.00000
52 1.2015 0.00000
53 1.2312 0.00000
54 1.5565 0.00000
55 1.6008 0.00000
56 1.7546 0.00000
57 1.7582 0.00000
58 1.9561 0.00000
59 1.9862 0.00000
60 2.0898 0.00000
61 2.1945 0.00000
62 2.2349 0.00000
63 2.3289 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6605 1.00000
2 -24.9714 1.00000
3 -24.1544 1.00000
4 -24.0969 1.00000
5 -24.0129 1.00000
6 -18.1365 1.00000
7 -17.7996 1.00000
8 -17.6113 1.00000
9 -17.5457 1.00000
10 -14.7633 1.00000
11 -14.4065 1.00000
12 -14.3254 1.00000
13 -14.0540 1.00000
14 -12.4736 1.00000
15 -12.3277 1.00000
16 -11.5203 1.00000
17 -11.2951 1.00000
18 -11.2007 1.00000
19 -10.5937 1.00000
20 -10.5711 1.00000
21 -10.4175 1.00000
22 -10.2318 1.00000
23 -9.7672 1.00000
24 -9.4474 1.00000
25 -9.2363 1.00000
26 -9.0980 1.00000
27 -9.0120 1.00000
28 -8.5114 1.00000
29 -8.3741 1.00000
30 -8.3260 1.00000
31 -8.1210 1.00000
32 -8.0248 1.00000
33 -7.9699 1.00000
34 -7.5066 1.00000
35 -6.9221 1.00000
36 -6.6408 1.00000
37 -6.4710 1.00000
38 -6.3386 1.00000
39 -6.2117 1.00000
40 -6.0813 1.00000
41 -5.7610 1.00553
42 -5.5746 1.03509
43 -5.4780 0.95794
44 -0.0589 -0.00000
45 0.1188 0.00000
46 0.5886 0.00000
47 0.6503 0.00000
48 0.8691 0.00000
49 1.0137 0.00000
50 1.0181 0.00000
51 1.1211 0.00000
52 1.2598 0.00000
53 1.2753 0.00000
54 1.5836 0.00000
55 1.6514 0.00000
56 1.7242 0.00000
57 1.7506 0.00000
58 1.9022 0.00000
59 2.0225 0.00000
60 2.1517 0.00000
61 2.2209 0.00000
62 2.2675 0.00000
63 2.3017 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.6604 1.00000
2 -24.9712 1.00000
3 -24.1542 1.00000
4 -24.0968 1.00000
5 -24.0128 1.00000
6 -18.1365 1.00000
7 -17.7998 1.00000
8 -17.6112 1.00000
9 -17.5456 1.00000
10 -14.7635 1.00000
11 -14.4065 1.00000
12 -14.3251 1.00000
13 -14.0539 1.00000
14 -12.4735 1.00000
15 -12.3276 1.00000
16 -11.5202 1.00000
17 -11.2950 1.00000
18 -11.2005 1.00000
19 -10.5934 1.00000
20 -10.5711 1.00000
21 -10.4173 1.00000
22 -10.2318 1.00000
23 -9.7670 1.00000
24 -9.4466 1.00000
25 -9.2359 1.00000
26 -9.0983 1.00000
27 -9.0139 1.00000
28 -8.5121 1.00000
29 -8.3728 1.00000
30 -8.3248 1.00000
31 -8.1213 1.00000
32 -8.0228 1.00000
33 -7.9709 1.00000
34 -7.5067 1.00000
35 -6.9229 1.00000
36 -6.6401 1.00000
37 -6.4708 1.00000
38 -6.3384 1.00000
39 -6.2107 1.00000
40 -6.0806 1.00000
41 -5.7613 1.00549
42 -5.5747 1.03510
43 -5.4789 0.95948
44 0.1075 0.00000
45 0.1496 0.00000
46 0.3564 0.00000
47 0.4604 0.00000
48 0.9535 0.00000
49 1.0581 0.00000
50 1.0930 0.00000
51 1.1443 0.00000
52 1.2534 0.00000
53 1.2930 0.00000
54 1.4064 0.00000
55 1.6301 0.00000
56 1.6711 0.00000
57 1.7833 0.00000
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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
19.579 27.323 -0.001 -0.001 0.001 -0.003 -0.002 0.001
27.323 38.136 -0.002 -0.002 0.001 -0.004 -0.003 0.001
-0.001 -0.002 4.342 -0.001 -0.000 8.100 -0.002 -0.000
-0.001 -0.002 -0.001 4.342 -0.000 -0.002 8.100 -0.001
0.001 0.001 -0.000 -0.000 4.343 -0.000 -0.001 8.101
-0.003 -0.004 8.100 -0.002 -0.000 15.121 -0.003 -0.001
-0.002 -0.003 -0.002 8.100 -0.001 -0.003 15.120 -0.001
0.001 0.001 -0.000 -0.001 8.101 -0.001 -0.001 15.123
pseudopotential strength for first ion, spin component: 2
19.579 27.323 -0.001 -0.001 0.001 -0.003 -0.002 0.001
27.323 38.136 -0.002 -0.002 0.001 -0.004 -0.003 0.001
-0.001 -0.002 4.342 -0.001 -0.000 8.100 -0.002 -0.000
-0.001 -0.002 -0.001 4.342 -0.000 -0.002 8.100 -0.001
0.001 0.001 -0.000 -0.000 4.343 -0.000 -0.001 8.101
-0.003 -0.004 8.100 -0.002 -0.000 15.121 -0.003 -0.001
-0.002 -0.003 -0.002 8.100 -0.001 -0.003 15.120 -0.001
0.001 0.001 -0.000 -0.001 8.101 -0.001 -0.001 15.123
total augmentation occupancy for first ion, spin component: 1
12.982 -6.904 -0.105 -0.153 0.016 0.040 0.059 -0.006
-6.904 3.851 0.083 0.106 -0.008 -0.028 -0.038 0.004
-0.105 0.083 5.960 -0.134 -0.054 -1.946 0.064 0.019
-0.153 0.106 -0.134 5.971 0.063 0.064 -1.957 -0.026
0.016 -0.008 -0.054 0.063 5.818 0.019 -0.026 -1.911
0.040 -0.028 -1.946 0.064 0.019 0.662 -0.027 -0.008
0.059 -0.038 0.064 -1.957 -0.026 -0.027 0.667 0.010
-0.006 0.004 0.019 -0.026 -1.911 -0.008 0.010 0.651
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1421.89356 1298.67851 1247.06522 -475.41235 257.74115 -316.00574
Hartree 2504.00354 2267.66529 2372.27497 -360.77230 226.66887 -274.69298
E(xc) -347.22165 -346.85412 -347.36403 -0.30955 0.02026 -0.05462
Local -4843.75310 -4449.85368 -4552.05997 814.51145 -486.93359 587.88831
n-local -182.86409 -179.12753 -181.37759 -0.57132 1.08132 -0.43978
augment 29.17949 26.77178 29.80499 1.30893 0.02698 -0.01714
Kinetic 1401.05560 1371.14552 1408.25495 16.04266 -1.28466 3.08481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9233112 5.2090949 -6.6181244 -5.2024761 -2.6796714 -0.2371330
in kB -0.8560812 4.8297996 -6.1362320 -4.8236628 -2.4845537 -0.2198664
external PRESSURE = -0.7208378 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
-----------------------------------------------------------------------------------------------
-.334E+01 0.394E+02 0.293E+02 0.329E+01 -.388E+02 -.290E+02 -.147E+00 -.657E+00 -.125E+00 -.259E-05 -.968E-04 -.182E-03
-.158E+03 0.272E+02 0.191E+03 0.187E+03 -.377E+02 -.198E+03 -.286E+02 0.106E+02 0.724E+01 -.134E-03 0.355E-04 -.289E-03
-.179E+03 0.724E+02 -.164E+03 0.196E+03 -.967E+02 0.181E+03 -.169E+02 0.242E+02 -.176E+02 0.314E-04 -.146E-03 0.308E-04
0.116E+03 0.259E+03 0.105E+02 -.143E+03 -.276E+03 -.148E+01 0.268E+02 0.168E+02 -.903E+01 0.474E-04 -.189E-03 -.178E-03
0.198E+03 0.740E+01 0.168E+03 -.210E+03 0.701E+01 -.196E+03 0.112E+02 -.143E+02 0.279E+02 0.420E-04 -.115E-03 -.426E-03
0.471E+02 -.193E+03 -.217E+03 -.639E+00 0.168E+03 0.248E+03 -.384E+02 0.112E+02 -.286E+02 0.345E-03 -.126E-03 0.365E-03
0.992E+02 -.953E+02 0.163E+03 -.103E+03 0.998E+02 -.167E+03 0.344E+01 -.443E+01 0.405E+01 0.203E-04 -.134E-03 -.105E-03
-.780E+02 -.132E+03 0.124E+03 0.783E+02 0.132E+03 -.124E+03 -.355E+00 0.265E+00 -.195E+00 -.182E-03 -.947E-05 -.713E-04
-.642E+02 -.194E+03 -.446E+02 0.639E+02 0.200E+03 0.462E+02 0.194E+00 -.638E+01 -.157E+01 -.541E-06 -.212E-03 -.486E-04
-.790E+02 -.851E+02 -.173E+03 0.789E+02 0.844E+02 0.174E+03 0.171E+00 0.489E+00 -.201E+00 -.623E-04 -.921E-04 0.131E-03
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-.154E+03 0.103E+03 -.770E+02 0.153E+03 -.103E+03 0.774E+02 0.249E+00 -.418E+00 -.341E+00 0.424E-04 0.514E-04 -.134E-03
0.141E+03 0.149E+03 -.874E+02 -.143E+03 -.152E+03 0.925E+02 0.388E+01 0.197E+01 -.437E+01 0.151E-03 -.225E-03 -.311E-03
0.212E+03 0.933E+01 -.142E+02 -.215E+03 -.125E+02 0.106E+02 0.170E+01 0.565E+01 0.137E+01 -.151E-03 -.260E-03 -.139E-03
0.466E+02 0.224E+02 0.743E+02 -.494E+02 -.251E+02 -.783E+02 0.281E+01 0.277E+01 0.399E+01 0.134E-04 -.187E-05 -.189E-04
0.586E+02 -.587E+02 0.103E+01 -.624E+02 0.614E+02 0.191E+01 0.385E+01 -.279E+01 -.298E+01 0.335E-04 -.174E-04 -.572E-04
0.188E+02 -.572E+02 0.506E+02 -.213E+02 0.608E+02 -.539E+02 0.245E+01 -.362E+01 0.328E+01 -.349E-04 0.108E-04 -.148E-04
-.553E+02 0.103E+02 0.541E+02 0.590E+02 -.131E+02 -.571E+02 -.372E+01 0.276E+01 0.298E+01 -.728E-04 -.133E-05 -.477E-05
-.450E+02 -.574E+02 -.172E+02 0.478E+02 0.601E+02 0.210E+02 -.272E+01 -.277E+01 -.387E+01 -.507E-04 0.150E-04 -.261E-04
-.603E+02 -.628E+02 0.265E+02 0.639E+02 0.655E+02 -.298E+02 -.364E+01 -.267E+01 0.322E+01 -.850E-05 -.177E-04 -.258E-04
0.410E+02 -.662E+02 -.204E+01 -.460E+02 0.683E+02 0.117E+01 0.509E+01 -.222E+01 0.874E+00 0.190E-05 -.774E-05 -.111E-04
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0.648E+01 0.828E+02 0.354E+02 -.804E+01 -.879E+02 -.372E+02 0.154E+01 0.513E+01 0.173E+01 -.204E-04 -.100E-04 -.307E-04
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-.677E+02 0.441E+02 0.993E+01 0.721E+02 -.469E+02 -.115E+02 -.443E+01 0.274E+01 0.157E+01 0.449E-04 0.161E-04 -.487E-04
-.321E+00 0.505E+02 -.626E+02 -.184E+01 -.530E+02 0.669E+02 0.218E+01 0.258E+01 -.431E+01 -.847E-05 0.905E-05 -.312E-04
-.545E+02 -.281E+02 -.313E+02 0.561E+02 0.331E+02 0.330E+02 -.155E+01 -.504E+01 -.174E+01 0.297E-04 0.991E-05 -.247E-04
-.889E+01 0.404E+02 -.774E+02 0.120E+02 -.415E+02 0.815E+02 -.305E+01 0.838E+00 -.443E+01 0.369E-04 -.376E-04 0.324E-04
0.763E+02 0.237E+02 -.480E+02 -.820E+02 -.266E+02 0.526E+02 0.468E+01 0.171E+01 -.388E+01 -.898E-04 -.892E-04 0.309E-04
0.630E+02 -.256E+02 0.488E+02 -.639E+02 0.265E+02 -.505E+02 0.199E+01 -.122E+01 0.352E+01 -.498E-04 -.577E-04 -.856E-04
0.702E+02 -.123E+03 0.296E+01 -.856E+02 0.148E+03 -.911E+01 0.750E+01 -.126E+02 0.300E+01 -.241E-04 0.796E-04 0.166E-04
0.586E+02 0.783E+02 0.266E+01 -.617E+02 -.834E+02 -.388E+01 0.290E+01 0.486E+01 0.110E+01 -.558E-04 -.902E-04 -.579E-04
-----------------------------------------------------------------------------------------------
0.299E+02 -.357E+02 0.167E+02 0.711E-13 0.711E-13 0.759E-13 -.299E+02 0.357E+02 -.167E+02 -.361E-03 -.174E-02 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.73382 6.68535 5.78815 -0.195370 -0.065827 0.138236
7.24789 7.38597 4.40425 0.034295 0.057324 -0.109935
7.55408 7.27570 7.09121 0.037724 -0.004834 0.013092
6.99628 5.07249 5.75156 0.010966 0.013329 -0.002449
5.11701 6.97091 5.91580 -0.069688 0.132354 -0.042084
4.01516 8.78101 8.18264 8.105956 -13.033814 2.501761
6.57558 8.34196 3.57298 -0.025090 0.049662 0.035847
7.59027 9.28768 2.95932 0.001222 -0.000075 -0.002827
7.54965 8.67222 7.43662 -0.116837 0.102791 -0.000432
7.91280 8.83534 8.89804 0.078586 -0.128665 0.014822
8.20636 4.40522 5.36073 0.006117 -0.026935 -0.033987
9.20808 4.30952 6.49834 -0.049605 0.005467 0.067757
4.30722 6.63210 7.04353 1.297419 -0.565751 0.787560
3.38801 7.69664 7.45399 -1.354166 2.510495 -2.239373
6.02927 7.79770 2.78374 -0.007070 -0.023394 -0.005947
5.82758 8.89749 4.16655 0.024011 -0.027014 -0.031552
7.08516 10.01156 2.30181 -0.002957 -0.002834 -0.001129
8.32698 8.73315 2.36072 0.006923 -0.002631 -0.002214
8.12857 9.84527 3.73979 -0.001142 0.003224 -0.003146
8.27837 9.20109 6.79603 0.016952 -0.024221 -0.027367
6.54930 9.10679 7.24918 0.055788 -0.036634 0.008864
7.95592 9.90138 9.16021 -0.000552 0.053066 0.019726
8.89522 8.38341 9.10642 -0.027284 0.030441 0.003732
7.16355 8.34925 9.53864 -0.007913 0.014174 0.004583
7.90654 3.39799 5.02811 -0.008140 0.013341 -0.007064
8.65138 4.92186 4.49196 -0.009031 0.006166 -0.002324
10.09866 3.75324 6.16908 0.021461 -0.009020 -0.010520
8.76843 3.78284 7.35913 0.017672 0.012161 -0.024034
9.52080 5.30872 6.83252 0.014505 -0.003192 0.008770
4.94312 6.44931 7.94050 0.054239 -0.275408 -0.272487
2.60901 7.37412 8.09559 -1.041497 -1.151145 0.701272
2.82540 8.07814 6.45841 1.118588 -0.362178 1.785705
3.59752 9.45012 8.01007 -7.831470 12.983578 -3.153032
3.74456 5.71939 6.83152 -0.154617 -0.244003 -0.119824
-----------------------------------------------------------------------------------
total drift: -0.022097 0.021769 -0.006202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -187.4876919790 eV
energy without entropy= -187.5170609228 energy(sigma->0) = -187.49748163
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.982 0.489 2.106
2 1.236 2.946 0.011 4.194
3 1.244 2.926 0.012 4.182
4 1.238 2.941 0.012 4.191
5 1.238 2.940 0.012 4.190
6 1.251 3.028 0.023 4.302
7 0.665 1.430 0.045 2.139
8 0.674 1.509 0.025 2.208
9 0.665 1.432 0.044 2.142
10 0.674 1.509 0.026 2.209
11 0.664 1.430 0.045 2.139
12 0.674 1.509 0.025 2.208
13 0.669 1.463 0.047 2.179
14 0.672 1.442 0.044 2.158
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 0.165 0.002 0.000 0.167
24 0.165 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 0.164 0.002 0.000 0.166
28 0.165 0.002 0.000 0.167
29 0.164 0.002 0.000 0.167
30 0.164 0.002 0.000 0.166
31 0.177 0.002 0.000 0.180
32 0.149 0.001 0.000 0.151
33 0.228 0.013 0.001 0.242
34 0.169 0.002 0.000 0.171
--------------------------------------------------
tot 15.57 27.54 0.86 43.97
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.000 0.000 -0.000
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 0.000 -0.000 0.000
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 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 297348. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2867. 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): 446.878
User time (sec): 313.280
System time (sec): 133.598
Elapsed time (sec): 449.306
Maximum memory used (kb): 830536.
Average memory used (kb): N/A
Minor page faults: 318076
Major page faults: 0
Voluntary context switches: 46684