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 2024.08.20 00:43:06
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 = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 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: 191-->195: H radical away from DMDMOS, D
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 0.400 0.463 0.483- 3 1.65 2 1.67 7 1.84 5 1.84
2 0.475 0.498 0.518- 4 1.42 1 1.67
3 0.391 0.357 0.510- 6 1.41 1 1.65
4 0.537 0.454 0.501- 8 1.10 10 1.10 9 1.10 2 1.42
5 0.336 0.534 0.535- 13 1.09 12 1.10 11 1.11 1 1.84
6 0.371 0.313 0.588- 16 1.10 15 1.10 14 1.10 3 1.41
7 0.396 0.468 0.360- 19 1.10 18 1.10 17 1.11 1 1.84
8 0.531 0.381 0.505- 4 1.10
9 0.557 0.470 0.434- 4 1.10
10 0.573 0.475 0.551- 4 1.10
11 0.288 0.528 0.499- 5 1.11
12 0.327 0.514 0.604- 5 1.10
13 0.349 0.605 0.534- 5 1.09
14 0.367 0.241 0.576- 6 1.10
15 0.407 0.322 0.643- 6 1.10
16 0.323 0.336 0.613- 6 1.10
17 0.408 0.538 0.343- 7 1.11
18 0.432 0.425 0.324- 7 1.10
19 0.345 0.454 0.337- 7 1.10
20 0.548 0.648 0.460-
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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)
0.400217900 0.462792360 0.482843800
0.475153270 0.497733230 0.518412830
0.391265720 0.356724200 0.509641890
0.536586290 0.454091990 0.500977180
0.336058970 0.534342700 0.534709760
0.371328280 0.313277360 0.588467070
0.396145710 0.468065480 0.360314580
0.531024700 0.381232760 0.504805390
0.556621490 0.469967000 0.434438600
0.573424200 0.475295290 0.551149870
0.287692230 0.527904910 0.498885610
0.326799960 0.514240830 0.604105850
0.348640590 0.605038650 0.534004340
0.367092820 0.241224650 0.575780320
0.407262950 0.321924130 0.643316340
0.322632380 0.336291130 0.612820700
0.407715970 0.538030200 0.343037760
0.431544500 0.424864940 0.324249980
0.345158310 0.454107840 0.337081790
0.547725350 0.647850750 0.459825950
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
----------------------------------------------------------------------------------------
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= 33
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 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 2 4 13
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 = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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
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 = 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 = 45.0000 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 = 0.76E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 10
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)
0.40021790 0.46279236 0.48284380
0.47515327 0.49773323 0.51841283
0.39126572 0.35672420 0.50964189
0.53658629 0.45409199 0.50097718
0.33605897 0.53434270 0.53470976
0.37132828 0.31327736 0.58846707
0.39614571 0.46806548 0.36031458
0.53102470 0.38123276 0.50480539
0.55662149 0.46996700 0.43443860
0.57342420 0.47529529 0.55114987
0.28769223 0.52790491 0.49888561
0.32679996 0.51424083 0.60410585
0.34864059 0.60503865 0.53400434
0.36709282 0.24122465 0.57578032
0.40726295 0.32192413 0.64331634
0.32263238 0.33629113 0.61282070
0.40771597 0.53803020 0.34303776
0.43154450 0.42486494 0.32424998
0.34515831 0.45410784 0.33708179
0.54772535 0.64785075 0.45982595
position of ions in cartesian coordinates (Angst):
8.00435800 6.94188540 7.24265700
9.50306540 7.46599845 7.77619245
7.82531440 5.35086300 7.64462835
10.73172580 6.81137985 7.51465770
6.72117940 8.01514050 8.02064640
7.42656560 4.69916040 8.82700605
7.92291420 7.02098220 5.40471870
10.62049400 5.71849140 7.57208085
11.13242980 7.04950500 6.51657900
11.46848400 7.12942935 8.26724805
5.75384460 7.91857365 7.48328415
6.53599920 7.71361245 9.06158775
6.97281180 9.07557975 8.01006510
7.34185640 3.61836975 8.63670480
8.14525900 4.82886195 9.64974510
6.45264760 5.04436695 9.19231050
8.15431940 8.07045300 5.14556640
8.63089000 6.37297410 4.86374970
6.90316620 6.81161760 5.05622685
10.95450700 9.71776125 6.89738925
--------------------------------------------------------------------------------------------------------
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 254114. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1811. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. 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 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1488
Maximum index for augmentation-charges 1502 (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 : 84
total energy-change (2. order) : 0.3515904E+03 (-0.9589338E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -3936.39216079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.39543596
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.04389137
eigenvalues EBANDS = -282.86952057
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 351.59037554 eV
energy without entropy = 351.54648417 energy(sigma->0) = 351.57574508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2751845E+03 (-0.2633818E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -3936.39216079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.39543596
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.02920588
eigenvalues EBANDS = -557.98092458
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.40587427 eV
energy without entropy = 76.43508015 energy(sigma->0) = 76.41560957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1603131E+03 (-0.1590266E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -3936.39216079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.39543596
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -718.26680217
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.90721640 eV
energy without entropy = -83.85079744 energy(sigma->0) = -83.88841008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2895877E+02 (-0.2890030E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -3936.39216079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.39543596
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -747.22557106
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.86598529 eV
energy without entropy = -112.80956633 energy(sigma->0) = -112.84717897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.9053205E+00 (-0.9047622E+00)
number of electron 44.9999992 magnetization
augmentation part 2.1201026 magnetization
Broyden mixing:
rms(total) = 0.19295E+01 rms(broyden)= 0.19278E+01
rms(prec ) = 0.21036E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -3936.39216079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.39543596
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -748.13089156
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.77130578 eV
energy without entropy = -113.71488682 energy(sigma->0) = -113.75249946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.1039559E+02 (-0.2525204E+01)
number of electron 44.9999994 magnetization
augmentation part 1.8270798 magnetization
Broyden mixing:
rms(total) = 0.94531E+00 rms(broyden)= 0.94508E+00
rms(prec ) = 0.10036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
1.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4034.35109605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.85561411
PAW double counting = 2106.66299649 -2096.15338575
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -644.14325099
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.37571765 eV
energy without entropy = -103.31929869 energy(sigma->0) = -103.35691133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1534581E+01 (-0.4199482E+00)
number of electron 44.9999994 magnetization
augmentation part 1.7632051 magnetization
Broyden mixing:
rms(total) = 0.45206E+00 rms(broyden)= 0.45193E+00
rms(prec ) = 0.47874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
1.3658 1.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4084.52428125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.78219308
PAW double counting = 3093.99269755 -3083.70528132
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -595.13986966
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.84113705 eV
energy without entropy = -101.78471809 energy(sigma->0) = -101.82233073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4162388E+00 (-0.5640499E-01)
number of electron 44.9999994 magnetization
augmentation part 1.7830556 magnetization
Broyden mixing:
rms(total) = 0.11187E+00 rms(broyden)= 0.11184E+00
rms(prec ) = 0.13322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
2.3112 1.1531 1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4107.89718210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.19637015
PAW double counting = 3645.54189127 -3635.21571533
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -572.80366678
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.42489825 eV
energy without entropy = -101.36847929 energy(sigma->0) = -101.40609193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.7741792E-01 (-0.1105175E-01)
number of electron 44.9999994 magnetization
augmentation part 1.7674611 magnetization
Broyden mixing:
rms(total) = 0.43853E-01 rms(broyden)= 0.43799E-01
rms(prec ) = 0.61973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.1989 1.0359 1.0359 1.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4122.40625673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91852632
PAW double counting = 3828.96320732 -3818.66418613
entropy T*S EENTRO = -0.05641310
eigenvalues EBANDS = -558.91218150
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34748033 eV
energy without entropy = -101.29106723 energy(sigma->0) = -101.32867596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1177000E-01 (-0.1296166E-02)
number of electron 44.9999994 magnetization
augmentation part 1.7691462 magnetization
Broyden mixing:
rms(total) = 0.24047E-01 rms(broyden)= 0.24042E-01
rms(prec ) = 0.42436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.1277 2.1277 1.1177 1.1177 0.9880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4125.93961657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98498010
PAW double counting = 3812.89113787 -3802.56795796
entropy T*S EENTRO = -0.05641814
eigenvalues EBANDS = -555.45765913
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33571033 eV
energy without entropy = -101.27929219 energy(sigma->0) = -101.31690428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.9951341E-02 (-0.7037910E-03)
number of electron 44.9999994 magnetization
augmentation part 1.7679632 magnetization
Broyden mixing:
rms(total) = 0.13279E-01 rms(broyden)= 0.13277E-01
rms(prec ) = 0.27641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
2.6393 2.6393 1.0818 1.0818 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4132.05163396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13028889
PAW double counting = 3809.22310576 -3798.89085151
entropy T*S EENTRO = -0.05641706
eigenvalues EBANDS = -549.49007461
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32575899 eV
energy without entropy = -101.26934193 energy(sigma->0) = -101.30695330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.3693137E-02 (-0.7265138E-03)
number of electron 44.9999994 magnetization
augmentation part 1.7659620 magnetization
Broyden mixing:
rms(total) = 0.85754E-02 rms(broyden)= 0.85693E-02
rms(prec ) = 0.16325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
3.1669 2.4764 1.4421 1.4421 1.0530 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4138.48978101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.24869860
PAW double counting = 3797.06339217 -3786.72649791
entropy T*S EENTRO = -0.05641318
eigenvalues EBANDS = -543.17128803
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32206585 eV
energy without entropy = -101.26565267 energy(sigma->0) = -101.30326146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3646869E-02 (-0.2525303E-03)
number of electron 44.9999994 magnetization
augmentation part 1.7663007 magnetization
Broyden mixing:
rms(total) = 0.52851E-02 rms(broyden)= 0.52832E-02
rms(prec ) = 0.98107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7624
4.2092 2.4512 1.9925 1.2872 1.1162 1.1162 0.9633 0.9633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4141.77556509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.28328965
PAW double counting = 3794.34167786 -3784.00239594
entropy T*S EENTRO = -0.05641331
eigenvalues EBANDS = -539.92612941
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32571272 eV
energy without entropy = -101.26929941 energy(sigma->0) = -101.30690829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5083253E-02 (-0.7430391E-04)
number of electron 44.9999994 magnetization
augmentation part 1.7659522 magnetization
Broyden mixing:
rms(total) = 0.36834E-02 rms(broyden)= 0.36826E-02
rms(prec ) = 0.62632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
5.1869 2.5413 2.3335 1.6303 1.2097 1.2097 1.0021 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4143.61593276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.29321614
PAW double counting = 3791.80975041 -3781.46961563
entropy T*S EENTRO = -0.05641230
eigenvalues EBANDS = -538.10162534
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33079598 eV
energy without entropy = -101.27438368 energy(sigma->0) = -101.31199188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.7344204E-02 (-0.1029125E-03)
number of electron 44.9999994 magnetization
augmentation part 1.7653520 magnetization
Broyden mixing:
rms(total) = 0.25026E-02 rms(broyden)= 0.24998E-02
rms(prec ) = 0.37754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
5.9721 2.9059 2.3318 1.4613 1.1971 1.1971 1.0123 1.0123 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.57122302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.29106407
PAW double counting = 3793.59977286 -3783.25861237
entropy T*S EENTRO = -0.05641123
eigenvalues EBANDS = -537.15255399
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33814018 eV
energy without entropy = -101.28172895 energy(sigma->0) = -101.31933644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2463050E-02 (-0.1713925E-04)
number of electron 44.9999994 magnetization
augmentation part 1.7656330 magnetization
Broyden mixing:
rms(total) = 0.15407E-02 rms(broyden)= 0.15402E-02
rms(prec ) = 0.25317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9762
6.4991 3.1797 2.2867 1.9525 1.2494 1.2494 1.1761 1.1761 0.9301 1.0196
1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.71703075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.28483092
PAW double counting = 3793.36784697 -3783.02616532
entropy T*S EENTRO = -0.05641200
eigenvalues EBANDS = -537.00349655
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34060323 eV
energy without entropy = -101.28419123 energy(sigma->0) = -101.32179923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3068044E-02 (-0.3215426E-04)
number of electron 44.9999994 magnetization
augmentation part 1.7655906 magnetization
Broyden mixing:
rms(total) = 0.10558E-02 rms(broyden)= 0.10548E-02
rms(prec ) = 0.15376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
7.2211 3.9177 2.3321 2.3321 1.3473 1.3126 1.0384 0.9849 0.9989 0.9989
1.0639 1.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.84111765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27999355
PAW double counting = 3794.33047501 -3783.98869464
entropy T*S EENTRO = -0.05641200
eigenvalues EBANDS = -536.87773905
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34367127 eV
energy without entropy = -101.28725928 energy(sigma->0) = -101.32486728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1162387E-02 (-0.9359314E-05)
number of electron 44.9999994 magnetization
augmentation part 1.7655947 magnetization
Broyden mixing:
rms(total) = 0.82673E-03 rms(broyden)= 0.82665E-03
rms(prec ) = 0.10870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0902
7.6782 4.2013 2.4850 2.4850 1.2136 1.2136 1.5175 1.2230 1.2230 0.9655
0.9655 1.0007 1.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.88568809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27762776
PAW double counting = 3794.47830624 -3784.13647370
entropy T*S EENTRO = -0.05641190
eigenvalues EBANDS = -536.83201747
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34483366 eV
energy without entropy = -101.28842176 energy(sigma->0) = -101.32602969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5911790E-03 (-0.5460039E-05)
number of electron 44.9999994 magnetization
augmentation part 1.7655947 magnetization
Broyden mixing:
rms(total) = 0.62950E-03 rms(broyden)= 0.62856E-03
rms(prec ) = 0.77686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1338
7.9236 4.9268 2.8431 2.3736 1.6075 1.6075 1.1462 1.1462 0.9950 0.9950
0.9325 1.1981 1.0893 1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.90207144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27695186
PAW double counting = 3793.90836628 -3783.56655597
entropy T*S EENTRO = -0.05641175
eigenvalues EBANDS = -536.81552732
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34542484 eV
energy without entropy = -101.28901309 energy(sigma->0) = -101.32662092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.2529270E-03 (-0.1381859E-05)
number of electron 44.9999994 magnetization
augmentation part 1.7655350 magnetization
Broyden mixing:
rms(total) = 0.31778E-03 rms(broyden)= 0.31763E-03
rms(prec ) = 0.41744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1241
8.2497 5.2209 2.9467 2.4571 2.0649 1.4995 1.1297 1.1297 1.1675 1.1675
0.9891 0.9891 1.0305 0.9097 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.93376909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27772281
PAW double counting = 3794.01518328 -3783.67365282
entropy T*S EENTRO = -0.05641173
eigenvalues EBANDS = -536.78457371
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34567777 eV
energy without entropy = -101.28926604 energy(sigma->0) = -101.32687386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1060935E-03 (-0.5080126E-06)
number of electron 44.9999994 magnetization
augmentation part 1.7655423 magnetization
Broyden mixing:
rms(total) = 0.16896E-03 rms(broyden)= 0.16874E-03
rms(prec ) = 0.25046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1015
8.3507 5.3586 2.9576 2.4261 2.1737 1.1441 1.1441 1.3302 1.3302 1.3375
0.9974 0.9974 1.0966 1.0966 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.92931880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27708491
PAW double counting = 3793.84165576 -3783.50011483
entropy T*S EENTRO = -0.05641177
eigenvalues EBANDS = -536.78850263
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34578386 eV
energy without entropy = -101.28937209 energy(sigma->0) = -101.32697994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.7625332E-04 (-0.1966749E-06)
number of electron 44.9999994 magnetization
augmentation part 1.7655632 magnetization
Broyden mixing:
rms(total) = 0.10789E-03 rms(broyden)= 0.10780E-03
rms(prec ) = 0.15960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1716
8.6188 5.8272 3.5116 2.7234 2.2893 1.9749 1.1317 1.1317 1.3679 1.1798
1.1798 0.9962 0.9962 1.0783 0.9247 0.9930 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.93308949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27680258
PAW double counting = 3793.88148309 -3783.53984449
entropy T*S EENTRO = -0.05641174
eigenvalues EBANDS = -536.78462356
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34586011 eV
energy without entropy = -101.28944837 energy(sigma->0) = -101.32705620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.5098105E-04 (-0.1443482E-06)
number of electron 44.9999994 magnetization
augmentation part 1.7655658 magnetization
Broyden mixing:
rms(total) = 0.91672E-04 rms(broyden)= 0.91653E-04
rms(prec ) = 0.11381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1862
8.7440 6.2847 4.0597 2.7697 2.3663 2.0028 1.1332 1.1332 1.2502 1.2502
0.9941 0.9941 1.2294 1.1017 1.1017 1.1192 0.9091 0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.94011040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27675223
PAW double counting = 3793.88503732 -3783.54338129
entropy T*S EENTRO = -0.05641175
eigenvalues EBANDS = -536.77762070
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34591109 eV
energy without entropy = -101.28949934 energy(sigma->0) = -101.32710718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.1236351E-04 (-0.4224476E-07)
number of electron 44.9999994 magnetization
augmentation part 1.7655546 magnetization
Broyden mixing:
rms(total) = 0.93463E-04 rms(broyden)= 0.93412E-04
rms(prec ) = 0.10731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1968
8.7659 6.5398 4.2655 2.7517 2.4885 1.8438 1.8438 1.1182 1.1182 1.3697
1.3697 0.9993 0.9993 1.1930 1.1930 1.0392 1.0392 0.9400 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.94482894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27690933
PAW double counting = 3793.90610664 -3783.56446573
entropy T*S EENTRO = -0.05641177
eigenvalues EBANDS = -536.77305649
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34592346 eV
energy without entropy = -101.28951169 energy(sigma->0) = -101.32711954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1170857E-04 (-0.3734229E-07)
number of electron 44.9999994 magnetization
augmentation part 1.7655505 magnetization
Broyden mixing:
rms(total) = 0.39260E-04 rms(broyden)= 0.39129E-04
rms(prec ) = 0.47124E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2271
8.9411 6.7732 4.7555 3.0240 2.7255 2.3368 1.9541 1.1116 1.1116 1.2128
1.2128 1.3429 0.9940 0.9940 1.1300 1.1300 1.0683 0.9391 0.9391 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.94863791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27699744
PAW double counting = 3793.88630524 -3783.54464947
entropy T*S EENTRO = -0.05641174
eigenvalues EBANDS = -536.76936222
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34593517 eV
energy without entropy = -101.28952343 energy(sigma->0) = -101.32713125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.3881489E-05 (-0.1354793E-07)
number of electron 44.9999994 magnetization
augmentation part 1.7655505 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2710.80105679
-Hartree energ DENC = -4144.94858942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.27696017
PAW double counting = 3793.88487624 -3783.54321794
entropy T*S EENTRO = -0.05641175
eigenvalues EBANDS = -536.76937984
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34593905 eV
energy without entropy = -101.28952730 energy(sigma->0) = -101.32713513
--------------------------------------------------------------------------------------------------------
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 -93.3504 2 -80.1474 3 -80.2436 4 -59.3188 5 -57.9625
6 -59.5163 7 -57.8137 8 -41.6097 9 -41.5879 10 -41.5995
11 -41.7335 12 -41.7961 13 -41.8233 14 -41.7538 15 -41.7743
16 -41.8552 17 -41.6227 18 -41.6234 19 -41.6745 20 -41.3326
E-fermi : -5.5612 XC(G=0): -0.5996 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1657 2.00000
2 -24.6868 2.00000
3 -17.5687 2.00000
4 -16.7822 2.00000
5 -16.5411 2.00000
6 -16.3943 2.00000
7 -12.7470 2.00000
8 -11.7131 2.00000
9 -10.8758 2.00000
10 -10.7695 2.00000
11 -10.4834 2.00000
12 -10.3911 2.00000
13 -10.0054 2.00000
14 -9.6180 2.00000
15 -9.4059 2.00000
16 -9.2551 2.00000
17 -8.7869 2.00000
18 -7.7862 2.00000
19 -7.3533 2.00000
20 -6.6459 2.00000
21 -6.3708 2.00000
22 -6.2578 2.00001
23 -5.5611 0.99999
24 -0.5296 -0.00000
25 -0.0894 0.00000
26 -0.0265 0.00000
27 0.2289 0.00000
28 0.3293 0.00000
29 0.3672 0.00000
30 0.4326 0.00000
31 0.5409 0.00000
32 0.7239 0.00000
33 0.7703 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.597 27.348 -0.005 0.007 0.006 -0.009 0.013 0.011
27.348 38.170 -0.006 0.010 0.008 -0.012 0.018 0.016
-0.005 -0.006 4.354 -0.000 0.001 8.122 -0.001 0.003
0.007 0.010 -0.000 4.349 0.001 -0.001 8.113 0.002
0.006 0.008 0.001 0.001 4.351 0.003 0.002 8.117
-0.009 -0.012 8.122 -0.001 0.003 15.160 -0.002 0.005
0.013 0.018 -0.001 8.113 0.002 -0.002 15.144 0.003
0.011 0.016 0.003 0.002 8.117 0.005 0.003 15.153
total augmentation occupancy for first ion, spin component: 1
10.329 -5.115 -0.952 0.634 0.807 0.409 -0.272 -0.357
-5.115 2.710 0.704 -0.501 -0.634 -0.278 0.194 0.254
-0.952 0.704 5.315 -0.110 0.243 -1.714 0.067 -0.163
0.634 -0.501 -0.110 4.505 0.170 0.067 -1.238 -0.114
0.807 -0.634 0.243 0.170 4.929 -0.164 -0.114 -1.512
0.409 -0.278 -1.714 0.067 -0.164 0.573 -0.030 0.078
-0.272 0.194 0.067 -1.238 -0.114 -0.030 0.357 0.053
-0.357 0.254 -0.163 -0.114 -1.512 0.078 0.053 0.485
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 683.15804 1130.10022 897.54234 95.18499 -284.99454 -122.85892
Hartree 1110.06867 1605.53918 1429.33863 87.73055 -210.65572 -90.03243
E(xc) -172.87887 -172.93409 -173.21679 0.05264 -0.17950 -0.09897
Local -2230.26885 -3175.38966 -2779.65654 -180.36773 487.39450 209.67826
n-local -65.53044 -67.79512 -65.54433 -1.60055 -1.31600 -1.74577
augment 8.01515 8.51220 8.56460 0.18886 0.53413 0.50169
Kinetic 663.35104 668.82435 680.35708 -1.63981 9.33432 4.29650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3997399 -1.4574099 -0.9294932 -0.4510556 0.1171889 -0.2596541
in kB -0.8544020 -0.5188954 -0.3309362 -0.1605936 0.0417239 -0.0924471
external PRESSURE = -0.5680778 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
-----------------------------------------------------------------------------------------------
0.636E+02 -.583E+02 0.423E+02 -.658E+02 0.595E+02 -.445E+02 0.274E+01 -.142E+01 0.231E+01 0.397E-04 0.347E-03 -.158E-04
-.797E+02 -.183E+03 -.999E+02 0.734E+02 0.211E+03 0.118E+03 0.591E+01 -.275E+02 -.180E+02 -.695E-03 0.221E-03 -.269E-06
0.282E+02 0.170E+03 0.871E+02 -.204E+02 -.183E+03 -.115E+03 -.792E+01 0.130E+02 0.274E+02 0.207E-03 0.696E-03 -.571E-03
-.217E+03 0.437E+02 0.114E+02 0.223E+03 -.467E+02 -.124E+02 -.585E+01 0.266E+01 0.101E+01 -.291E-03 0.148E-03 0.376E-04
0.109E+03 -.976E+02 -.436E+02 -.107E+03 0.962E+02 0.425E+02 -.271E+01 0.125E+01 0.125E+01 0.113E-03 -.415E-04 -.697E-04
0.678E+02 0.141E+03 -.149E+03 -.695E+02 -.145E+03 0.154E+03 0.181E+01 0.324E+01 -.527E+01 -.531E-04 -.181E-04 0.226E-03
0.281E+02 -.140E+02 0.151E+03 -.277E+02 0.131E+02 -.148E+03 -.308E+00 0.125E+01 -.299E+01 0.127E-04 0.263E-04 0.165E-03
-.344E+02 0.692E+02 -.261E+01 0.339E+02 -.749E+02 0.297E+01 0.530E+00 0.559E+01 -.283E+00 -.808E-05 -.527E-04 0.972E-06
-.552E+02 -.974E+01 0.593E+02 0.572E+02 0.111E+02 -.644E+02 -.209E+01 -.119E+01 0.504E+01 0.143E-04 0.150E-04 -.633E-04
-.703E+02 -.147E+02 -.444E+02 0.740E+02 0.163E+02 0.482E+02 -.379E+01 -.163E+01 -.385E+01 0.389E-04 0.202E-04 0.488E-04
0.735E+02 -.120E+02 0.213E+02 -.778E+02 0.116E+02 -.237E+02 0.458E+01 0.391E+00 0.248E+01 0.140E-03 0.695E-05 0.605E-04
0.319E+02 -.535E+01 -.673E+02 -.329E+02 0.399E+01 0.725E+02 0.935E+00 0.144E+01 -.510E+01 0.370E-04 0.450E-04 -.155E-03
0.624E+01 -.759E+02 -.782E+01 -.479E+01 0.816E+02 0.782E+01 -.125E+01 -.542E+01 0.313E-01 -.223E-04 -.168E-03 -.498E-05
0.137E+02 0.807E+02 -.492E+01 -.141E+02 -.862E+02 0.386E+01 0.441E+00 0.553E+01 0.936E+00 -.127E-04 -.109E-03 0.358E-05
-.325E+02 0.154E+02 -.699E+02 0.363E+02 -.147E+02 0.741E+02 -.362E+01 -.609E+00 -.422E+01 0.744E-04 0.188E-04 0.104E-03
0.690E+02 0.310E+01 -.413E+02 -.742E+02 -.123E+01 0.432E+02 0.502E+01 -.171E+01 -.193E+01 -.103E-03 0.491E-04 0.467E-04
-.683E+01 -.617E+02 0.432E+02 0.792E+01 0.666E+02 -.446E+02 -.112E+01 -.502E+01 0.128E+01 -.190E-04 -.793E-04 0.456E-04
-.333E+02 0.336E+02 0.587E+02 0.367E+02 -.368E+02 -.613E+02 -.343E+01 0.316E+01 0.267E+01 -.486E-04 0.503E-04 0.583E-04
0.615E+02 0.895E+01 0.462E+02 -.665E+02 -.101E+02 -.480E+02 0.502E+01 0.103E+01 0.175E+01 0.752E-04 0.217E-04 0.506E-04
-.190E+02 -.278E+02 0.559E+01 0.188E+02 0.278E+02 -.554E+01 0.228E-01 0.135E-01 -.239E-01 -.118E-04 -.302E-04 0.165E-05
-----------------------------------------------------------------------------------------------
0.509E+01 0.591E+01 -.451E+01 0.213E-13 0.853E-13 -.799E-14 -.510E+01 -.591E+01 0.450E+01 -.512E-03 0.117E-02 -.313E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.00436 6.94189 7.24266 0.597692 -0.211325 0.097894
9.50307 7.46600 7.77619 -0.364895 0.354926 0.090973
7.82531 5.35086 7.64463 -0.065684 -0.233621 -0.241168
10.73173 6.81138 7.51466 0.236222 -0.301823 -0.023283
6.72118 8.01514 8.02065 -0.658588 -0.080010 0.110638
7.42657 4.69916 8.82701 0.030017 -0.194227 0.292249
7.92291 7.02098 5.40472 0.095103 0.295937 -0.371422
10.62049 5.71849 7.57208 -0.004721 -0.145639 0.077863
11.13243 7.04950 6.51658 -0.053964 0.128163 -0.056211
11.46848 7.12943 8.26725 -0.017565 0.025810 -0.006091
5.75384 7.91857 7.48328 0.264234 -0.070245 0.105646
6.53600 7.71361 9.06159 0.016019 0.085324 0.086538
6.97281 9.07558 8.01007 0.197079 0.266204 0.037770
7.34186 3.61837 8.63670 0.027738 0.003848 -0.123200
8.14526 4.82886 9.64975 0.197507 0.095026 0.033394
6.45265 5.04437 9.19231 -0.271291 0.163002 -0.004358
8.15432 8.07045 5.14557 -0.023639 -0.096201 -0.163300
8.63089 6.37297 4.86375 -0.082104 0.015632 0.121356
6.90317 6.81162 5.05623 -0.027265 -0.074316 -0.097662
10.95451 9.71776 6.89739 -0.091895 -0.026466 0.032373
-----------------------------------------------------------------------------------
total drift: -0.006387 0.001503 -0.011613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.3459390481 eV
energy without entropy= -101.2895272980 energy(sigma->0) = -101.32713513
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.677 0.976 0.333 1.985
2 1.240 2.926 0.012 4.178
3 1.234 2.951 0.012 4.197
4 0.667 1.456 0.042 2.164
5 0.672 1.514 0.017 2.203
6 0.665 1.460 0.043 2.168
7 0.672 1.512 0.017 2.201
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 0.160 0.002 0.000 0.162
12 0.162 0.002 0.000 0.164
13 0.163 0.002 0.000 0.165
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.170
16 0.168 0.002 0.000 0.171
17 0.161 0.002 0.000 0.163
18 0.161 0.002 0.000 0.163
19 0.162 0.002 0.000 0.164
20 0.098 0.000 0.000 0.098
--------------------------------------------------
tot 7.90 12.82 0.48 21.19
total amount of memory used by VASP MPI-rank0 254114. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1811. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 168.774
User time (sec): 154.851
System time (sec): 13.923
Elapsed time (sec): 169.625
Maximum memory used (kb): 840772.
Average memory used (kb): N/A
Minor page faults: 277305
Major page faults: 0
Voluntary context switches: 7622