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 2024.08.01 08:51:21
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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 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 = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.406 0.612 0.500- 4 1.01 3 1.01 33 1.74
2 0.302 0.718 0.415- 30 1.08
3 0.370 0.653 0.523- 1 1.01
4 0.434 0.638 0.450- 1 1.01
5 0.452 0.527 0.743- 26 1.10
6 0.432 0.619 0.671- 26 1.10
7 0.369 0.574 0.744- 26 1.10
8 0.585 0.465 0.502- 27 1.10
9 0.548 0.573 0.512- 27 1.10
10 0.547 0.497 0.605- 27 1.10
11 0.192 0.542 0.654- 28 1.10
12 0.188 0.427 0.623- 28 1.10
13 0.267 0.475 0.655- 28 1.10
14 0.136 0.280 0.410- 29 1.10
15 0.117 0.379 0.471- 29 1.10
16 0.141 0.386 0.356- 29 1.10
17 0.303 0.800 0.503- 30 1.10
18 0.267 0.826 0.400- 30 1.09
19 0.229 0.745 0.470- 30 1.07
20 0.209 0.549 0.341- 31 1.09
21 0.297 0.562 0.343- 31 1.10
22 0.262 0.469 0.288- 31 1.10
23 0.373 0.387 0.418- 25 1.10
24 0.349 0.361 0.528- 25 1.10
25 0.349 0.415 0.478- 24 1.10 23 1.10 32 1.86 33 1.87
26 0.412 0.557 0.702- 7 1.10 5 1.10 6 1.10 34 1.43
27 0.544 0.502 0.531- 8 1.10 9 1.10 10 1.10 35 1.42
28 0.219 0.488 0.620- 11 1.10 13 1.10 12 1.10 36 1.43
29 0.150 0.350 0.420- 14 1.10 15 1.10 16 1.10 37 1.43
30 0.276 0.772 0.447- 19 1.07 2 1.08 18 1.09 17 1.10
31 0.257 0.513 0.346- 20 1.09 21 1.10 22 1.10 32 1.86
32 0.262 0.448 0.452- 36 1.66 37 1.67 25 1.86 31 1.86
33 0.408 0.499 0.528- 35 1.66 34 1.66 1 1.74 25 1.87
34 0.391 0.494 0.636- 26 1.43 33 1.66
35 0.483 0.463 0.499- 27 1.42 33 1.66
36 0.230 0.515 0.530- 28 1.43 32 1.66
37 0.218 0.354 0.446- 29 1.43 32 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.405955410 0.611602590 0.500193660
0.301754000 0.717738210 0.414852680
0.369847720 0.653211360 0.522803620
0.433637150 0.637819310 0.450398390
0.451620270 0.527064680 0.743408430
0.431837710 0.618998760 0.671339910
0.369329180 0.573600220 0.744235980
0.585425210 0.464770800 0.501689540
0.547734750 0.572791630 0.512244140
0.547282390 0.496979500 0.604556990
0.192427270 0.541884910 0.654102970
0.187898670 0.426960980 0.623279940
0.266500350 0.474747100 0.655053730
0.135708160 0.280110900 0.410132690
0.116677980 0.379431110 0.470689120
0.141128370 0.385837560 0.356218340
0.303287990 0.800147620 0.503357580
0.266951220 0.825882640 0.399501310
0.229369370 0.745404670 0.469952510
0.209381750 0.548559700 0.340557770
0.297387270 0.561943070 0.343302400
0.262198450 0.468609340 0.288400610
0.372760130 0.386928360 0.417933340
0.348624660 0.361204160 0.527824140
0.349376170 0.415324190 0.478170120
0.412360210 0.557109670 0.701571800
0.543663330 0.501959050 0.531305350
0.219023620 0.487584890 0.619957640
0.149996610 0.350358930 0.419663480
0.275614130 0.772172480 0.446587470
0.256902750 0.512777250 0.346219390
0.261949680 0.448436990 0.452125390
0.407748400 0.498705380 0.527886660
0.390959720 0.494325060 0.636184420
0.483324340 0.463341250 0.498873860
0.230207270 0.514760300 0.529919270
0.218496150 0.353944560 0.445967210
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 23 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 88.0000 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. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.441061 0.833484 2.646801 0.194534
Thomas-Fermi vector in A = 1.416130
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 19
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.40595541 0.61160259 0.50019366
0.30175400 0.71773821 0.41485268
0.36984772 0.65321136 0.52280362
0.43363715 0.63781931 0.45039839
0.45162027 0.52706468 0.74340843
0.43183771 0.61899876 0.67133991
0.36932918 0.57360022 0.74423598
0.58542521 0.46477080 0.50168954
0.54773475 0.57279163 0.51224414
0.54728239 0.49697950 0.60455699
0.19242727 0.54188491 0.65410297
0.18789867 0.42696098 0.62327994
0.26650035 0.47474710 0.65505373
0.13570816 0.28011090 0.41013269
0.11667798 0.37943111 0.47068912
0.14112837 0.38583756 0.35621834
0.30328799 0.80014762 0.50335758
0.26695122 0.82588264 0.39950131
0.22936937 0.74540467 0.46995251
0.20938175 0.54855970 0.34055777
0.29738727 0.56194307 0.34330240
0.26219845 0.46860934 0.28840061
0.37276013 0.38692836 0.41793334
0.34862466 0.36120416 0.52782414
0.34937617 0.41532419 0.47817012
0.41236021 0.55710967 0.70157180
0.54366333 0.50195905 0.53130535
0.21902362 0.48758489 0.61995764
0.14999661 0.35035893 0.41966348
0.27561413 0.77217248 0.44658747
0.25690275 0.51277725 0.34621939
0.26194968 0.44843699 0.45212539
0.40774840 0.49870538 0.52788666
0.39095972 0.49432506 0.63618442
0.48332434 0.46334125 0.49887386
0.23020727 0.51476030 0.52991927
0.21849615 0.35394456 0.44596721
position of ions in cartesian coordinates (Angst):
8.11910820 9.17403885 7.50290490
6.03508000 10.76607315 6.22279020
7.39695440 9.79817040 7.84205430
8.67274300 9.56728965 6.75597585
9.03240540 7.90597020 11.15112645
8.63675420 9.28498140 10.07009865
7.38658360 8.60400330 11.16353970
11.70850420 6.97156200 7.52534310
10.95469500 8.59187445 7.68366210
10.94564780 7.45469250 9.06835485
3.84854540 8.12827365 9.81154455
3.75797340 6.40441470 9.34919910
5.33000700 7.12120650 9.82580595
2.71416320 4.20166350 6.15199035
2.33355960 5.69146665 7.06033680
2.82256740 5.78756340 5.34327510
6.06575980 12.00221430 7.55036370
5.33902440 12.38823960 5.99251965
4.58738740 11.18107005 7.04928765
4.18763500 8.22839550 5.10836655
5.94774540 8.42914605 5.14953600
5.24396900 7.02914010 4.32600915
7.45520260 5.80392540 6.26900010
6.97249320 5.41806240 7.91736210
6.98752340 6.22986285 7.17255180
8.24720420 8.35664505 10.52357700
10.87326660 7.52938575 7.96958025
4.38047240 7.31377335 9.29936460
2.99993220 5.25538395 6.29495220
5.51228260 11.58258720 6.69881205
5.13805500 7.69165875 5.19329085
5.23899360 6.72655485 6.78188085
8.15496800 7.48058070 7.91829990
7.81919440 7.41487590 9.54276630
9.66648680 6.95011875 7.48310790
4.60414540 7.72140450 7.94878905
4.36992300 5.30916840 6.68950815
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 283377. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4175. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2546
Maximum index for augmentation-charges 1509 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6635928E+03 (-0.2137944E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -8923.25087742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.74887363
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = -0.04970205
eigenvalues EBANDS = -584.48771932
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.59284485 eV
energy without entropy = 663.64254690 energy(sigma->0) = 663.60941220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5777822E+03 (-0.5385754E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -8923.25087742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.74887363
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.04783470
eigenvalues EBANDS = -1162.36744802
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.81065290 eV
energy without entropy = 85.76281819 energy(sigma->0) = 85.79470800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2759661E+03 (-0.2741978E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -8923.25087742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.74887363
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1438.29731801
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.15545598 eV
energy without entropy = -190.16705180 energy(sigma->0) = -190.15932125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3189769E+02 (-0.3181386E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -8923.25087742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.74887363
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.04414635
eigenvalues EBANDS = -1470.22755678
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.05314422 eV
energy without entropy = -222.09729056 energy(sigma->0) = -222.06785967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7555568E+00 (-0.7548505E+00)
number of electron 87.9999963 magnetization
augmentation part 4.3882103 magnetization
Broyden mixing:
rms(total) = 0.27461E+01 rms(broyden)= 0.27435E+01
rms(prec ) = 0.29865E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -8923.25087742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.74887363
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.04423933
eigenvalues EBANDS = -1470.98320659
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.80870105 eV
energy without entropy = -222.85294038 energy(sigma->0) = -222.82344749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2042090E+02 (-0.5180312E+01)
number of electron 87.9999965 magnetization
augmentation part 3.7470926 magnetization
Broyden mixing:
rms(total) = 0.13387E+01 rms(broyden)= 0.13383E+01
rms(prec ) = 0.14157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
1.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9119.07408965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.86269341
PAW double counting = 4311.28909847 -4290.89254420
entropy T*S EENTRO = 0.01161579
eigenvalues EBANDS = -1263.60597729
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.38780066 eV
energy without entropy = -202.39941645 energy(sigma->0) = -202.39167259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2659834E+01 (-0.8045799E+00)
number of electron 87.9999966 magnetization
augmentation part 3.6193868 magnetization
Broyden mixing:
rms(total) = 0.65884E+00 rms(broyden)= 0.65868E+00
rms(prec ) = 0.69571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
1.3561 1.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9213.41324056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.30567258
PAW double counting = 6245.55528545 -6225.57524477
entropy T*S EENTRO = 0.01160934
eigenvalues EBANDS = -1171.63345192
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.72796708 eV
energy without entropy = -199.73957642 energy(sigma->0) = -199.73183686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7884678E+00 (-0.1117348E+00)
number of electron 87.9999966 magnetization
augmentation part 3.6672443 magnetization
Broyden mixing:
rms(total) = 0.16516E+00 rms(broyden)= 0.16512E+00
rms(prec ) = 0.19653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.3052 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9259.04021001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.92383718
PAW double counting = 7368.26565534 -7348.26316516
entropy T*S EENTRO = 0.01352037
eigenvalues EBANDS = -1127.86053984
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.93949932 eV
energy without entropy = -198.95301969 energy(sigma->0) = -198.94400611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1662718E+00 (-0.2042287E-01)
number of electron 87.9999967 magnetization
augmentation part 3.6365939 magnetization
Broyden mixing:
rms(total) = 0.58551E-01 rms(broyden)= 0.58507E-01
rms(prec ) = 0.87884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.2174 1.0867 1.0867 1.7115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9290.29564553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.40636923
PAW double counting = 7744.07754096 -7724.16471261
entropy T*S EENTRO = 0.01490331
eigenvalues EBANDS = -1097.83308572
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.77322756 eV
energy without entropy = -198.78813087 energy(sigma->0) = -198.77819533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3450779E-01 (-0.4136133E-02)
number of electron 87.9999967 magnetization
augmentation part 3.6320556 magnetization
Broyden mixing:
rms(total) = 0.34188E-01 rms(broyden)= 0.34173E-01
rms(prec ) = 0.59060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.0604 2.0604 1.1715 1.2196 1.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9303.07349908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.64219692
PAW double counting = 7731.60882358 -7711.64810968
entropy T*S EENTRO = 0.01542932
eigenvalues EBANDS = -1085.30496364
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.73871977 eV
energy without entropy = -198.75414909 energy(sigma->0) = -198.74386288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1679429E-01 (-0.1521634E-02)
number of electron 87.9999967 magnetization
augmentation part 3.6354679 magnetization
Broyden mixing:
rms(total) = 0.18207E-01 rms(broyden)= 0.18201E-01
rms(prec ) = 0.37965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6195
2.6269 2.6269 1.2459 1.0386 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9315.49225940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81654904
PAW double counting = 7700.32646387 -7680.34193776
entropy T*S EENTRO = 0.01583277
eigenvalues EBANDS = -1073.06797681
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.72192548 eV
energy without entropy = -198.73775825 energy(sigma->0) = -198.72720307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1079219E-01 (-0.1112956E-02)
number of electron 87.9999967 magnetization
augmentation part 3.6329641 magnetization
Broyden mixing:
rms(total) = 0.14364E-01 rms(broyden)= 0.14352E-01
rms(prec ) = 0.25139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
3.1324 2.4819 1.0483 1.1553 1.1553 1.2062 1.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9328.33066589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.03002902
PAW double counting = 7690.90852828 -7670.91828500
entropy T*S EENTRO = 0.01783381
eigenvalues EBANDS = -1060.43997632
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.71113329 eV
energy without entropy = -198.72896710 energy(sigma->0) = -198.71707789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3011457E-02 (-0.1033531E-02)
number of electron 87.9999967 magnetization
augmentation part 3.6291158 magnetization
Broyden mixing:
rms(total) = 0.18254E-01 rms(broyden)= 0.18179E-01
rms(prec ) = 0.25398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
3.1387 2.4753 1.2270 1.2270 1.0308 1.1478 1.1478 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9335.38948780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.11456907
PAW double counting = 7689.68134238 -7669.69366714
entropy T*S EENTRO = 0.02429349
eigenvalues EBANDS = -1053.47259755
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.71414475 eV
energy without entropy = -198.73843823 energy(sigma->0) = -198.72224257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5315723E-03 (-0.1767039E-03)
number of electron 87.9999967 magnetization
augmentation part 3.6293368 magnetization
Broyden mixing:
rms(total) = 0.20218E-01 rms(broyden)= 0.20205E-01
rms(prec ) = 0.27653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
3.1434 2.4737 1.2216 1.2216 1.0510 1.1533 1.1533 0.3936 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9335.58754531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.11193398
PAW double counting = 7689.59598261 -7669.60765095
entropy T*S EENTRO = 0.02574499
eigenvalues EBANDS = -1053.27454444
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.71467632 eV
energy without entropy = -198.74042131 energy(sigma->0) = -198.72325798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6476865E-03 (-0.7691619E-05)
number of electron 87.9999967 magnetization
augmentation part 3.6291318 magnetization
Broyden mixing:
rms(total) = 0.19627E-01 rms(broyden)= 0.19627E-01
rms(prec ) = 0.26855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
3.6427 1.0656 2.5008 1.2678 1.2678 1.4469 1.1405 1.1405 1.0144 0.8028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9335.53387292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.10707750
PAW double counting = 7689.49946225 -7669.50950236
entropy T*S EENTRO = 0.02534608
eigenvalues EBANDS = -1053.32523736
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.71532400 eV
energy without entropy = -198.74067008 energy(sigma->0) = -198.72377270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7766639E-02 (-0.3165289E-03)
number of electron 87.9999967 magnetization
augmentation part 3.6282376 magnetization
Broyden mixing:
rms(total) = 0.21123E-01 rms(broyden)= 0.21029E-01
rms(prec ) = 0.23388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
4.4033 1.1318 2.3113 2.3113 1.2472 0.9780 0.9780 1.0333 1.0333 0.9507
0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9338.72598756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.08853993
PAW double counting = 7681.85762213 -7661.84685294
entropy T*S EENTRO = 0.01687935
eigenvalues EBANDS = -1050.13469436
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.72309064 eV
energy without entropy = -198.73996999 energy(sigma->0) = -198.72871709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4306195E-02 (-0.2444608E-03)
number of electron 87.9999967 magnetization
augmentation part 3.6278438 magnetization
Broyden mixing:
rms(total) = 0.16493E-01 rms(broyden)= 0.16483E-01
rms(prec ) = 0.18124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
4.9927 1.1604 2.6212 2.2696 1.0170 1.0170 1.1137 1.1137 1.2507 0.9999
0.9999 0.7049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9340.90400214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.11159386
PAW double counting = 7687.02260717 -7667.01470033
entropy T*S EENTRO = 0.01535334
eigenvalues EBANDS = -1047.97965155
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.72739684 eV
energy without entropy = -198.74275017 energy(sigma->0) = -198.73251462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4861453E-02 (-0.9157403E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6283620 magnetization
Broyden mixing:
rms(total) = 0.12236E-01 rms(broyden)= 0.12231E-01
rms(prec ) = 0.13439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
5.4213 1.1734 2.6374 2.3655 1.2718 1.2718 1.3124 1.1204 1.1204 0.9635
0.9635 0.7614 0.7614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9341.84646633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.10346569
PAW double counting = 7685.37955711 -7665.37397554
entropy T*S EENTRO = 0.01400386
eigenvalues EBANDS = -1047.03024588
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.73225829 eV
energy without entropy = -198.74626215 energy(sigma->0) = -198.73692625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4997264E-02 (-0.9138201E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6285352 magnetization
Broyden mixing:
rms(total) = 0.79311E-02 rms(broyden)= 0.79289E-02
rms(prec ) = 0.90193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
6.1255 2.9572 1.1834 2.3111 1.4657 1.4657 1.2365 1.2365 1.2928 1.0150
1.0150 0.8887 0.8887 0.7635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9342.61921346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.10398768
PAW double counting = 7688.36721862 -7668.36527053
entropy T*S EENTRO = 0.01296570
eigenvalues EBANDS = -1046.25834637
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.73725556 eV
energy without entropy = -198.75022126 energy(sigma->0) = -198.74157746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6023189E-02 (-0.1645153E-03)
number of electron 87.9999967 magnetization
augmentation part 3.6288791 magnetization
Broyden mixing:
rms(total) = 0.89571E-02 rms(broyden)= 0.89558E-02
rms(prec ) = 0.10387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
6.0872 3.0123 1.1880 2.3088 1.6873 1.6873 1.2896 1.2896 1.1521 1.1521
0.8630 0.8630 0.9661 0.7865 0.7865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.12722542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09244479
PAW double counting = 7689.09280452 -7669.09183830
entropy T*S EENTRO = 0.01200896
eigenvalues EBANDS = -1045.74287610
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74327875 eV
energy without entropy = -198.75528770 energy(sigma->0) = -198.74728173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1692729E-02 (-0.1205783E-03)
number of electron 87.9999967 magnetization
augmentation part 3.6288194 magnetization
Broyden mixing:
rms(total) = 0.13772E-01 rms(broyden)= 0.13771E-01
rms(prec ) = 0.15876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
6.4619 3.0021 1.1651 0.8960 2.0713 1.6076 1.6076 1.3229 1.3229 1.2023
1.2023 0.9798 0.9798 0.9362 0.7768 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.02437194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.08728791
PAW double counting = 7688.44845582 -7668.44474920
entropy T*S EENTRO = 0.01176423
eigenvalues EBANDS = -1045.84476111
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74497147 eV
energy without entropy = -198.75673570 energy(sigma->0) = -198.74889288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5335555E-03 (-0.9398756E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6293006 magnetization
Broyden mixing:
rms(total) = 0.10170E-01 rms(broyden)= 0.10169E-01
rms(prec ) = 0.11745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
6.7958 2.0382 3.1287 1.2068 2.1376 2.1376 1.3191 1.3191 1.2788 1.1438
1.1438 0.9231 0.9231 0.9602 0.9602 0.7727 0.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.27605227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.08988313
PAW double counting = 7688.10344833 -7668.10324788
entropy T*S EENTRO = 0.01207192
eigenvalues EBANDS = -1045.59194396
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74443792 eV
energy without entropy = -198.75650984 energy(sigma->0) = -198.74846189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4464343E-04 (-0.2057204E-03)
number of electron 87.9999967 magnetization
augmentation part 3.6294933 magnetization
Broyden mixing:
rms(total) = 0.65772E-02 rms(broyden)= 0.65751E-02
rms(prec ) = 0.73597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
6.9612 2.0618 3.2419 1.2060 2.2083 2.2083 1.3835 1.3835 1.1724 1.1724
1.1795 1.0533 1.0533 0.7900 0.7900 0.7846 0.7705 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.55927674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09482551
PAW double counting = 7689.40228803 -7669.40512024
entropy T*S EENTRO = 0.01330191
eigenvalues EBANDS = -1045.31181455
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74439328 eV
energy without entropy = -198.75769518 energy(sigma->0) = -198.74882725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1062728E-02 (-0.7019330E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6291119 magnetization
Broyden mixing:
rms(total) = 0.38233E-02 rms(broyden)= 0.38205E-02
rms(prec ) = 0.45358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
7.1430 2.4406 3.5513 1.2040 2.3024 2.1094 1.4626 1.4626 1.2030 1.2030
0.8342 0.8342 1.1613 1.1613 0.9693 0.9693 0.7870 0.7870 0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.58282462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09503253
PAW double counting = 7690.29162126 -7670.29302196
entropy T*S EENTRO = 0.01337557
eigenvalues EBANDS = -1045.29104160
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74545600 eV
energy without entropy = -198.75883158 energy(sigma->0) = -198.74991453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8508901E-03 (-0.5766033E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6293078 magnetization
Broyden mixing:
rms(total) = 0.37587E-02 rms(broyden)= 0.37502E-02
rms(prec ) = 0.44404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
7.0480 2.4831 3.6205 1.2038 2.2324 2.2324 1.6443 1.6443 1.2801 1.0321
1.0321 1.0927 1.0927 1.0277 1.0277 0.9012 0.9012 0.7576 0.6657 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.65134080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09451659
PAW double counting = 7690.89891185 -7670.89993775
entropy T*S EENTRO = 0.01520743
eigenvalues EBANDS = -1045.22506701
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74630689 eV
energy without entropy = -198.76151432 energy(sigma->0) = -198.75137604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4492267E-03 (-0.4323209E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6290170 magnetization
Broyden mixing:
rms(total) = 0.33783E-02 rms(broyden)= 0.33719E-02
rms(prec ) = 0.40964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
7.0752 2.5157 4.0055 1.2037 2.0689 2.0689 2.2311 2.0179 1.2005 1.2005
1.1159 1.1159 1.1908 1.1908 0.8316 0.8316 0.9158 0.8025 0.8025 0.6695
0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.64455321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09457425
PAW double counting = 7690.85135657 -7670.85163465
entropy T*S EENTRO = 0.01604121
eigenvalues EBANDS = -1045.23394309
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74675612 eV
energy without entropy = -198.76279733 energy(sigma->0) = -198.75210319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4083846E-03 (-0.1253492E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6291329 magnetization
Broyden mixing:
rms(total) = 0.52745E-02 rms(broyden)= 0.52660E-02
rms(prec ) = 0.62868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
7.2100 4.9237 2.6035 2.8795 2.8795 1.2036 2.2520 1.3200 1.3200 1.3516
1.3516 1.2072 1.2072 0.8767 0.8767 0.9887 0.9887 0.8655 0.8655 0.7552
0.6673 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.67911348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09470937
PAW double counting = 7691.02129034 -7671.02122365
entropy T*S EENTRO = 0.01744237
eigenvalues EBANDS = -1045.20167226
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74716451 eV
energy without entropy = -198.76460687 energy(sigma->0) = -198.75297863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3114349E-03 (-0.5800220E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6298276 magnetization
Broyden mixing:
rms(total) = 0.12415E-01 rms(broyden)= 0.12379E-01
rms(prec ) = 0.14891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
7.5722 4.9581 2.5349 1.2037 2.4805 2.4805 1.9682 1.4662 1.4662 1.2662
1.2662 1.3747 0.8681 0.8681 1.0378 1.0378 1.0382 0.8546 0.8546 0.7911
0.6677 0.6677 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.70426189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09562578
PAW double counting = 7690.68886478 -7670.68872926
entropy T*S EENTRO = 0.02149755
eigenvalues EBANDS = -1045.18125283
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74685307 eV
energy without entropy = -198.76835062 energy(sigma->0) = -198.75401892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1958664E-03 (-0.2083615E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6293186 magnetization
Broyden mixing:
rms(total) = 0.79302E-02 rms(broyden)= 0.79250E-02
rms(prec ) = 0.95262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
7.6589 4.9451 2.5099 1.2038 2.4906 2.4906 1.6530 1.6530 1.2555 1.2555
1.4258 1.4258 1.1870 0.8666 0.8666 0.9852 0.9852 0.8117 0.8262 0.8262
0.6918 0.6918 0.6972 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.70944248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09489464
PAW double counting = 7690.72263402 -7670.72270603
entropy T*S EENTRO = 0.01949986
eigenvalues EBANDS = -1045.17333176
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74704894 eV
energy without entropy = -198.76654879 energy(sigma->0) = -198.75354889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1410607E-03 (-0.8837466E-05)
number of electron 87.9999967 magnetization
augmentation part 3.6294248 magnetization
Broyden mixing:
rms(total) = 0.69083E-02 rms(broyden)= 0.69057E-02
rms(prec ) = 0.83128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
7.7782 4.9721 2.4939 1.2040 2.5403 2.5403 0.8893 1.7909 1.3589 1.3589
1.3950 1.3950 1.3231 1.3231 0.8974 0.8974 0.9819 0.9819 0.7857 0.7947
0.7947 0.6826 0.6826 0.5461 0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.72856202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09454013
PAW double counting = 7690.50385079 -7670.50422746
entropy T*S EENTRO = 0.01880474
eigenvalues EBANDS = -1045.15299898
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74719000 eV
energy without entropy = -198.76599474 energy(sigma->0) = -198.75345824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1181133E-03 (-0.2464959E-05)
number of electron 87.9999967 magnetization
augmentation part 3.6294118 magnetization
Broyden mixing:
rms(total) = 0.60337E-02 rms(broyden)= 0.60317E-02
rms(prec ) = 0.72723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
7.9156 5.2293 2.3904 2.9628 2.5083 1.2120 1.1781 1.6388 1.6388 1.8015
1.3626 1.3626 1.0704 1.0704 1.0781 1.0781 0.8038 0.8038 0.9838 0.9838
0.7819 0.7802 0.7802 0.6396 0.6396 0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.74113624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09432926
PAW double counting = 7690.16402284 -7670.16460309
entropy T*S EENTRO = 0.01825936
eigenvalues EBANDS = -1045.13958305
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74730811 eV
energy without entropy = -198.76556748 energy(sigma->0) = -198.75339457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2949439E-03 (-0.2375508E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6291588 magnetization
Broyden mixing:
rms(total) = 0.32871E-02 rms(broyden)= 0.32574E-02
rms(prec ) = 0.38814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6752
8.3109 5.4035 2.3324 2.9926 2.5149 1.2004 1.2823 1.7790 1.7790 1.9911
1.1860 1.1860 1.2217 1.2217 1.1703 1.1703 0.9743 0.9743 0.8101 0.8101
0.8013 0.8013 0.7462 0.7185 0.7185 0.5670 0.5670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.76438086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09323665
PAW double counting = 7689.34424926 -7669.34508508
entropy T*S EENTRO = 0.01608415
eigenvalues EBANDS = -1045.11310999
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74760305 eV
energy without entropy = -198.76368721 energy(sigma->0) = -198.75296444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1482236E-03 (-0.1640642E-04)
number of electron 87.9999967 magnetization
augmentation part 3.6291934 magnetization
Broyden mixing:
rms(total) = 0.32115E-02 rms(broyden)= 0.32042E-02
rms(prec ) = 0.37339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
8.3139 5.4180 2.3310 3.0076 1.2005 1.2860 2.5125 1.7356 1.7356 1.9992
1.1974 1.1974 1.2245 1.2245 1.1846 1.1846 0.9763 0.9763 0.8142 0.8142
0.7853 0.7853 0.7525 0.7129 0.7129 0.5761 0.5761 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.76479863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09242140
PAW double counting = 7689.28826779 -7669.28913769
entropy T*S EENTRO = 0.01531248
eigenvalues EBANDS = -1045.11121944
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74775128 eV
energy without entropy = -198.76306376 energy(sigma->0) = -198.75285544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2021301E-04 (-0.1897829E-05)
number of electron 87.9999967 magnetization
augmentation part 3.6291853 magnetization
Broyden mixing:
rms(total) = 0.33075E-02 rms(broyden)= 0.33071E-02
rms(prec ) = 0.38349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
8.3238 5.3760 2.3224 2.9617 2.5110 1.2989 1.2009 1.6768 1.6768 1.7868
1.1444 1.1444 1.2515 1.2515 1.1698 1.1698 1.0064 1.0064 0.8515 0.8515
0.8286 0.8286 0.7353 0.7052 0.7052 0.5666 0.5666 0.5099 0.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.76407932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09247198
PAW double counting = 7689.38517387 -7669.38600921
entropy T*S EENTRO = 0.01533616
eigenvalues EBANDS = -1045.11206779
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74777149 eV
energy without entropy = -198.76310766 energy(sigma->0) = -198.75288355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3758722E-05 (-0.1320278E-06)
number of electron 87.9999967 magnetization
augmentation part 3.6291853 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6367.99391672
-Hartree energ DENC = -9343.76715857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09244738
PAW double counting = 7689.54163899 -7669.54253423
entropy T*S EENTRO = 0.01534008
eigenvalues EBANDS = -1045.10891172
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74777525 eV
energy without entropy = -198.76311533 energy(sigma->0) = -198.75288861
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.4135 2 -41.4360 3 -43.1533 4 -43.2617 5 -41.5014
6 -41.4846 7 -41.5083 8 -41.5205 9 -41.5153 10 -41.5287
11 -41.3685 12 -41.3361 13 -41.2045 14 -41.4564 15 -41.4374
16 -41.4835 17 -41.3395 18 -41.3712 19 -41.4479 20 -41.4011
21 -41.4123 22 -41.4394 23 -41.4788 24 -41.4863 25 -57.4321
26 -59.1994 27 -59.2167 28 -59.0063 29 -59.1821 30 -57.6766
31 -57.5511 32 -93.0175 33 -93.3323 34 -79.9181 35 -79.8612
36 -79.7441 37 -79.7852
E-fermi : -5.4505 XC(G=0): -0.9635 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8443 2.00000
2 -24.7183 2.00000
3 -24.4275 2.00000
4 -24.2457 2.00000
5 -20.4212 2.00000
6 -17.2374 2.00000
7 -16.8199 2.00000
8 -16.7495 2.00000
9 -16.3300 2.00000
10 -16.2422 2.00000
11 -16.0691 2.00000
12 -15.9408 2.00000
13 -12.6670 2.00000
14 -12.2046 2.00000
15 -11.8901 2.00000
16 -11.2510 2.00000
17 -11.1338 2.00000
18 -10.8470 2.00000
19 -10.6197 2.00000
20 -10.5057 2.00000
21 -10.4537 2.00000
22 -10.1909 2.00000
23 -10.1475 2.00000
24 -10.0889 2.00000
25 -10.0786 2.00000
26 -9.9008 2.00000
27 -9.6078 2.00000
28 -9.4227 2.00000
29 -9.1660 2.00000
30 -9.0787 2.00000
31 -8.9958 2.00000
32 -8.9354 2.00000
33 -8.6008 2.00000
34 -7.8761 2.00000
35 -7.3611 2.00000
36 -7.2139 2.00000
37 -7.1580 2.00000
38 -6.7573 2.00000
39 -6.4640 2.00000
40 -6.2385 2.00000
41 -6.1328 2.00002
42 -6.0374 2.00027
43 -5.8677 2.01199
44 -5.6136 1.98773
45 -0.5642 -0.00000
46 -0.1098 0.00000
47 0.0476 0.00000
48 0.1209 0.00000
49 0.2512 0.00000
50 0.3656 0.00000
51 0.4677 0.00000
52 0.5330 0.00000
53 0.5652 0.00000
54 0.7429 0.00000
55 0.7956 0.00000
56 0.8348 0.00000
57 0.8568 0.00000
58 0.9116 0.00000
59 0.9619 0.00000
60 0.9915 0.00000
61 1.0411 0.00000
62 1.0842 0.00000
63 1.1684 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.802 16.570 -0.001 0.001 0.001 -0.005 0.004 0.003
16.570 19.896 -0.002 0.001 0.001 -0.006 0.005 0.003
-0.001 -0.002 -7.140 0.013 0.014 -9.860 0.020 0.022
0.001 0.001 0.013 -7.116 0.043 0.020 -9.823 0.067
0.001 0.001 0.014 0.043 -7.124 0.022 0.067 -9.834
-0.005 -0.006 -9.860 0.020 0.022 -12.959 0.031 0.034
0.004 0.005 0.020 -9.823 0.067 0.031 -12.901 0.103
0.003 0.003 0.022 0.067 -9.834 0.034 0.103 -12.919
total augmentation occupancy for first ion, spin component: 1
8.105 -3.808 0.303 -0.245 -0.147 -0.087 0.068 0.041
-3.808 1.836 -0.255 0.216 0.130 0.053 -0.042 -0.025
0.303 -0.255 2.435 -0.089 -0.097 -0.450 0.053 0.059
-0.245 0.216 -0.089 2.298 -0.237 0.052 -0.360 0.164
-0.147 0.130 -0.097 -0.237 2.342 0.059 0.164 -0.390
-0.087 0.053 -0.450 0.052 0.059 0.089 -0.014 -0.016
0.068 -0.042 0.053 -0.360 0.164 -0.014 0.066 -0.045
0.041 -0.025 0.059 0.164 -0.390 -0.016 -0.045 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.46909 6.46909 6.46909
Ewald 1994.27226 2155.53587 2218.18282 580.15815 372.96919 526.91239
Hartree 2866.76188 3270.34231 3206.79017 478.01068 270.61638 521.84112
E(xc) -345.28390 -345.69925 -345.37977 0.17090 0.25051 -0.12299
Local -5754.31829 -6335.24705 -6319.55863 -1052.94269 -632.02995 -1062.96795
n-local -135.79723 -140.21635 -137.01002 2.90230 1.50870 1.15180
augment 17.26901 19.04530 17.55900 -0.83054 -0.79573 -0.15174
Kinetic 1347.38072 1364.58280 1348.95512 -8.14383 -12.94488 12.96999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2464677 -5.1872751 -3.9922204 -0.6750336 -0.4257861 -0.3673730
in kB -1.1558704 -1.8468744 -1.4213878 -0.2403386 -0.1515966 -0.1307993
external PRESSURE = -1.4747109 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.789E+02 -.200E+03 0.690E+02 0.827E+02 0.193E+03 -.626E+02 -.393E+01 0.612E+01 -.612E+01 0.203E-01 0.277E-02 0.627E-02
-.172E+02 0.333E+01 0.388E+02 0.204E+02 -.798E+01 -.416E+02 -.270E+01 0.439E+01 0.255E+01 0.505E-02 -.913E-03 0.137E-02
0.368E+02 -.788E+02 -.210E+02 -.422E+02 0.834E+02 0.234E+02 0.522E+01 -.450E+01 -.250E+01 0.184E-01 -.114E-01 -.691E-02
-.571E+02 -.599E+02 0.706E+02 0.613E+02 0.628E+02 -.763E+02 -.409E+01 -.286E+01 0.542E+01 -.964E-02 -.801E-02 0.159E-01
-.576E+02 0.149E+02 -.712E+02 0.616E+02 -.171E+02 0.744E+02 -.397E+01 0.229E+01 -.320E+01 0.539E-03 0.124E-02 -.241E-02
-.374E+02 -.750E+02 -.191E+02 0.394E+02 0.796E+02 0.169E+02 -.197E+01 -.471E+01 0.228E+01 0.531E-03 0.194E-03 -.699E-02
0.372E+02 -.295E+02 -.733E+02 -.416E+02 0.308E+02 0.767E+02 0.438E+01 -.126E+01 -.327E+01 0.288E-02 0.127E-02 -.197E-02
-.837E+02 0.311E+02 0.244E+02 0.881E+02 -.340E+02 -.267E+02 -.430E+01 0.290E+01 0.230E+01 -.317E-02 0.187E-02 0.161E-03
-.531E+02 -.662E+02 0.168E+02 0.536E+02 0.715E+02 -.182E+02 -.429E+00 -.535E+01 0.142E+01 -.562E-02 0.273E-03 -.694E-04
-.532E+02 0.483E+01 -.669E+02 0.536E+02 -.522E+01 0.724E+02 -.410E+00 0.385E+00 -.552E+01 -.269E-02 0.187E-02 -.262E-02
0.565E+02 -.483E+02 -.594E+02 -.592E+02 0.525E+02 0.620E+02 0.272E+01 -.417E+01 -.263E+01 -.248E-02 0.498E-02 0.645E-02
0.610E+02 0.541E+02 -.423E+02 -.642E+02 -.587E+02 0.426E+02 0.313E+01 0.458E+01 -.293E+00 -.330E-02 -.478E-02 0.533E-02
-.164E+02 0.173E+02 -.697E+02 0.213E+02 -.182E+02 0.723E+02 -.487E+01 0.973E+00 -.270E+01 0.690E-02 -.461E-03 0.614E-02
0.461E+02 0.747E+02 0.176E+02 -.475E+02 -.800E+02 -.183E+02 0.147E+01 0.538E+01 0.735E+00 -.321E-02 -.473E-02 -.165E-02
0.795E+02 -.593E+01 -.327E+02 -.828E+02 0.811E+01 0.365E+02 0.337E+01 -.217E+01 -.382E+01 -.586E-02 -.513E-03 0.763E-03
0.492E+02 -.118E+02 0.690E+02 -.501E+02 0.144E+02 -.737E+02 0.936E+00 -.263E+01 0.476E+01 -.295E-02 0.831E-03 -.516E-02
-.198E+02 -.477E+02 -.394E+02 0.226E+02 0.497E+02 0.436E+02 -.268E+01 -.214E+01 -.421E+01 0.287E-02 -.191E-02 -.396E-03
0.150E+02 -.575E+02 0.419E+02 -.160E+02 0.619E+02 -.459E+02 0.894E+00 -.422E+01 0.367E+01 0.187E-02 -.963E-03 0.331E-03
0.622E+02 -.902E+01 -.138E+02 -.683E+02 0.649E+01 0.162E+02 0.514E+01 0.231E+01 -.195E+01 0.282E-02 0.122E-02 -.402E-03
0.645E+02 -.417E+02 0.391E+02 -.693E+02 0.445E+02 -.396E+02 0.473E+01 -.271E+01 0.420E+00 0.688E-05 0.320E-02 -.340E-02
-.328E+02 -.475E+02 0.442E+02 0.369E+02 0.513E+02 -.444E+02 -.401E+01 -.367E+01 0.239E+00 0.660E-02 0.368E-02 0.154E-03
-.533E+00 0.274E+02 0.814E+02 0.106E+01 -.307E+02 -.858E+02 -.521E+00 0.325E+01 0.432E+01 0.264E-02 0.541E-03 -.347E-02
-.370E+02 0.512E+02 0.667E+02 0.392E+02 -.533E+02 -.710E+02 -.228E+01 0.210E+01 0.431E+01 0.408E-02 0.299E-02 0.909E-03
-.984E+01 0.816E+02 -.355E+02 0.971E+01 -.857E+02 0.391E+02 0.705E-01 0.395E+01 -.357E+01 0.532E-02 0.140E-02 -.395E-03
-.493E+02 0.128E+03 0.616E+02 0.477E+02 -.125E+03 -.615E+02 0.177E+01 -.305E+01 0.204E-01 0.324E-01 0.138E-01 0.462E-03
-.769E+02 -.110E+03 -.229E+03 0.789E+02 0.114E+03 0.233E+03 -.195E+01 -.440E+01 -.444E+01 0.844E-02 0.791E-02 -.172E-01
-.263E+03 -.308E+02 -.263E+02 0.268E+03 0.332E+02 0.282E+02 -.552E+01 -.240E+01 -.194E+01 -.187E-01 0.849E-02 -.492E-02
0.136E+03 0.169E+02 -.222E+03 -.137E+03 -.186E+02 0.229E+03 0.634E+00 0.170E+01 -.626E+01 -.148E-02 -.105E-03 0.371E-01
0.231E+03 0.923E+02 0.733E+02 -.236E+03 -.929E+02 -.749E+02 0.593E+01 0.565E+00 0.160E+01 -.221E-01 -.855E-02 -.122E-01
0.348E+02 -.115E+03 0.269E+02 -.346E+02 0.115E+03 -.269E+02 0.270E+00 0.311E+00 0.295E+00 0.131E-01 -.318E-02 0.378E-03
0.392E+02 -.510E+02 0.175E+03 -.392E+02 0.496E+02 -.172E+03 -.456E-01 0.137E+01 -.256E+01 0.155E-01 0.108E-01 -.140E-01
-.207E+01 0.233E+02 0.919E+02 0.338E+01 -.224E+02 -.934E+02 -.132E+01 -.933E+00 0.159E+01 0.325E-01 0.238E-02 -.169E-01
-.316E+02 0.218E+02 0.491E+02 0.313E+02 -.216E+02 -.496E+02 0.347E+00 0.244E+00 0.349E+00 0.164E-01 0.408E-01 -.118E-01
-.140E+01 0.133E+03 -.206E+03 -.171E+02 -.160E+03 0.211E+03 0.186E+02 0.274E+02 -.470E+01 0.281E-01 0.274E-01 -.251E-01
-.192E+03 0.178E+03 0.146E+03 0.189E+03 -.205E+03 -.168E+03 0.373E+01 0.270E+02 0.217E+02 -.115E-01 0.354E-01 0.188E-02
0.189E+03 -.179E+03 -.102E+02 -.195E+03 0.210E+03 -.394E+01 0.656E+01 -.303E+02 0.142E+02 0.233E-01 0.252E-01 -.373E-02
0.301E+02 0.268E+03 0.316E+02 -.901E+01 -.294E+03 -.228E+02 -.212E+02 0.260E+02 -.887E+01 0.138E-01 -.166E-01 -.945E-02
-----------------------------------------------------------------------------------------------
-.384E+01 -.420E+02 -.357E+01 -.462E-13 0.568E-13 0.160E-12 0.369E+01 0.419E+02 0.365E+01 0.172E+00 0.138E+00 -.676E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11911 9.17404 7.50290 -0.051446 -0.783443 0.250093
6.03508 10.76607 6.22279 0.504310 -0.256029 -0.233931
7.39695 9.79817 7.84205 -0.091139 0.098499 -0.086387
8.67274 9.56729 6.75598 0.045219 0.112581 -0.204625
9.03241 7.90597 11.15113 0.021590 0.013812 0.036754
8.63675 9.28498 10.07010 -0.026078 -0.057983 0.013121
7.38658 8.60400 11.16354 0.002506 0.044737 0.051515
11.70850 6.97156 7.52534 0.078891 0.023480 0.000014
10.95470 8.59187 7.68366 0.047206 0.006047 0.015156
10.94565 7.45469 9.06835 0.009297 -0.004180 0.001707
3.84855 8.12827 9.81154 -0.014161 0.012016 0.019797
3.75797 6.40441 9.34920 -0.015166 -0.011986 -0.010393
5.33001 7.12121 9.82581 0.012683 0.010564 -0.024888
2.71416 4.20166 6.15199 0.076810 0.009960 0.028162
2.33356 5.69147 7.06034 0.052579 0.013807 0.016994
2.82257 5.78756 5.34328 0.027378 0.007648 -0.001186
6.06576 12.00221 7.55036 0.115797 -0.166582 -0.032463
5.33902 12.38824 5.99252 -0.125388 0.211044 -0.325042
4.58739 11.18107 7.04929 -0.996193 -0.224271 0.363890
4.18763 8.22840 5.10837 -0.133370 0.083787 -0.049821
5.94775 8.42915 5.14954 0.078234 0.112515 -0.000232
5.24397 7.02914 4.32601 0.005479 -0.079949 -0.099007
7.45520 5.80393 6.26900 -0.010401 0.035540 -0.009201
6.97249 5.41806 7.91736 -0.050388 -0.128291 0.022307
6.98752 6.22986 7.17255 0.215175 -0.008258 0.086272
8.24720 8.35665 10.52358 -0.013046 -0.046114 0.014306
10.87327 7.52939 7.96958 0.003092 -0.021761 -0.032716
4.38047 7.31377 9.29936 -0.017712 0.001776 0.037033
2.99993 5.25538 6.29495 -0.032075 -0.000847 -0.016831
5.51228 11.58259 6.69881 0.454651 0.486841 0.213861
5.13806 7.69166 5.19329 -0.023758 0.009441 0.035362
5.23899 6.72655 6.78188 0.029842 0.020478 0.005265
8.15497 7.48058 7.91830 0.035777 0.502843 -0.094681
7.81919 7.41488 9.54277 0.050560 -0.013260 -0.076290
9.66649 6.95012 7.48311 -0.126309 -0.027526 0.061689
4.60415 7.72140 7.94879 -0.067664 0.064684 0.024734
4.36992 5.30917 6.68951 -0.072783 -0.051619 -0.000339
-----------------------------------------------------------------------------------
total drift: 0.025001 -0.009614 0.003576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.7477752502 eV
energy without entropy= -198.7631153304 energy(sigma->0) = -198.75288861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.956 2.246 0.013 3.215
2 0.167 0.002 0.000 0.170
3 0.161 0.004 0.000 0.166
4 0.163 0.004 0.000 0.167
5 0.167 0.002 0.000 0.169
6 0.165 0.002 0.000 0.168
7 0.167 0.002 0.000 0.169
8 0.167 0.002 0.000 0.170
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.167 0.002 0.000 0.170
12 0.167 0.002 0.000 0.169
13 0.166 0.002 0.000 0.168
14 0.167 0.002 0.000 0.169
15 0.166 0.002 0.000 0.169
16 0.166 0.002 0.000 0.169
17 0.164 0.002 0.000 0.166
18 0.166 0.002 0.000 0.169
19 0.170 0.002 0.000 0.173
20 0.162 0.002 0.000 0.165
21 0.162 0.002 0.000 0.164
22 0.162 0.002 0.000 0.165
23 0.159 0.002 0.000 0.161
24 0.159 0.002 0.000 0.161
25 0.670 1.499 0.013 2.183
26 0.667 1.450 0.040 2.157
27 0.667 1.450 0.041 2.158
28 0.666 1.451 0.040 2.158
29 0.665 1.448 0.040 2.154
30 0.676 1.543 0.022 2.241
31 0.672 1.515 0.017 2.204
32 0.675 0.969 0.329 1.974
33 0.658 0.954 0.368 1.980
34 1.240 2.933 0.012 4.185
35 1.242 2.930 0.012 4.184
36 1.240 2.932 0.012 4.185
37 1.241 2.928 0.012 4.181
--------------------------------------------------
tot 15.73 26.30 0.98 43.01
total amount of memory used by VASP MPI-rank0 283377. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4175. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 217.301
User time (sec): 195.322
System time (sec): 21.979
Elapsed time (sec): 218.576
Maximum memory used (kb): 886268.
Average memory used (kb): N/A
Minor page faults: 352686
Major page faults: 0
Voluntary context switches: 8712