./iterations/neb0_image08_iter120_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 02:04:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.489- 6 1.64 5 1.65
2 0.566 0.459 0.403- 8 1.64 6 1.64
3 0.326 0.351 0.678- 7 1.65 5 1.65
4 0.372 0.581 0.545- 7 1.64 8 1.65
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.604 0.453- 16 1.48 17 1.50 2 1.64 4 1.65
9 0.329 0.098 0.661- 5 1.49
10 0.216 0.227 0.483- 5 1.49
11 0.663 0.239 0.326- 6 1.48
12 0.700 0.313 0.560- 6 1.49
13 0.154 0.540 0.665- 7 1.49
14 0.357 0.569 0.801- 7 1.49
15 0.333 0.859 0.425- 18 0.75
16 0.474 0.680 0.331- 8 1.48
17 0.609 0.676 0.536- 8 1.50
18 0.297 0.816 0.476- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471181370 0.220874480 0.489471610
0.565961990 0.459341210 0.402605110
0.325833510 0.350712520 0.678298030
0.372051120 0.580517780 0.544797130
0.331928400 0.220786690 0.577192080
0.604923610 0.305760490 0.445458460
0.299870000 0.513194780 0.675883600
0.507588620 0.603990940 0.453424950
0.328601730 0.098128310 0.661175330
0.216375350 0.227042140 0.482824520
0.662514520 0.239105160 0.326202580
0.700223470 0.312893230 0.559865190
0.154097460 0.539958670 0.665411460
0.356997400 0.569049010 0.801263320
0.332565090 0.858871170 0.424924110
0.473500430 0.680080590 0.330650780
0.609337930 0.676139760 0.536095000
0.296534200 0.816071060 0.475514690
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47118137 0.22087448 0.48947161
0.56596199 0.45934121 0.40260511
0.32583351 0.35071252 0.67829803
0.37205112 0.58051778 0.54479713
0.33192840 0.22078669 0.57719208
0.60492361 0.30576049 0.44545846
0.29987000 0.51319478 0.67588360
0.50758862 0.60399094 0.45342495
0.32860173 0.09812831 0.66117533
0.21637535 0.22704214 0.48282452
0.66251452 0.23910516 0.32620258
0.70022347 0.31289323 0.55986519
0.15409746 0.53995867 0.66541146
0.35699740 0.56904901 0.80126332
0.33256509 0.85887117 0.42492411
0.47350043 0.68008059 0.33065078
0.60933793 0.67613976 0.53609500
0.29653420 0.81607106 0.47551469
position of ions in cartesian coordinates (Angst):
4.71181370 2.20874480 4.89471610
5.65961990 4.59341210 4.02605110
3.25833510 3.50712520 6.78298030
3.72051120 5.80517780 5.44797130
3.31928400 2.20786690 5.77192080
6.04923610 3.05760490 4.45458460
2.99870000 5.13194780 6.75883600
5.07588620 6.03990940 4.53424950
3.28601730 0.98128310 6.61175330
2.16375350 2.27042140 4.82824520
6.62514520 2.39105160 3.26202580
7.00223470 3.12893230 5.59865190
1.54097460 5.39958670 6.65411460
3.56997400 5.69049010 8.01263320
3.32565090 8.58871170 4.24924110
4.73500430 6.80080590 3.30650780
6.09337930 6.76139760 5.36095000
2.96534200 8.16071060 4.75514690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3750765E+03 (-0.1427831E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -2877.48451023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13007583
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00601844
eigenvalues EBANDS = -266.26386084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.07653858 eV
energy without entropy = 375.07052014 energy(sigma->0) = 375.07453243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3717710E+03 (-0.3589056E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -2877.48451023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13007583
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00469789
eigenvalues EBANDS = -638.03349899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30557988 eV
energy without entropy = 3.30088199 energy(sigma->0) = 3.30401392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1000540E+03 (-0.9971509E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -2877.48451023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13007583
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01522584
eigenvalues EBANDS = -738.09797974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74837293 eV
energy without entropy = -96.76359876 energy(sigma->0) = -96.75344821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4407694E+01 (-0.4397119E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -2877.48451023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13007583
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01958444
eigenvalues EBANDS = -742.51003232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15606690 eV
energy without entropy = -101.17565134 energy(sigma->0) = -101.16259504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8728651E-01 (-0.8725280E-01)
number of electron 50.0000100 magnetization
augmentation part 2.6985333 magnetization
Broyden mixing:
rms(total) = 0.22668E+01 rms(broyden)= 0.22659E+01
rms(prec ) = 0.27693E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -2877.48451023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13007583
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01919227
eigenvalues EBANDS = -742.59692666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24335341 eV
energy without entropy = -101.26254569 energy(sigma->0) = -101.24975084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8629811E+01 (-0.3083636E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1304156 magnetization
Broyden mixing:
rms(total) = 0.11870E+01 rms(broyden)= 0.11866E+01
rms(prec ) = 0.13192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -2979.31200856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93937627
PAW double counting = 3153.75066046 -3092.13774295
entropy T*S EENTRO = 0.01981035
eigenvalues EBANDS = -637.47278633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61354218 eV
energy without entropy = -92.63335253 energy(sigma->0) = -92.62014563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8599063E+00 (-0.1708388E+00)
number of electron 50.0000082 magnetization
augmentation part 2.0436641 magnetization
Broyden mixing:
rms(total) = 0.47981E+00 rms(broyden)= 0.47974E+00
rms(prec ) = 0.58395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1168 1.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3005.77640474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10836787
PAW double counting = 4865.36852849 -4803.88053646
entropy T*S EENTRO = 0.01699563
eigenvalues EBANDS = -612.18973524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75363586 eV
energy without entropy = -91.77063149 energy(sigma->0) = -91.75930107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3767231E+00 (-0.5515262E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0631834 magnetization
Broyden mixing:
rms(total) = 0.16285E+00 rms(broyden)= 0.16283E+00
rms(prec ) = 0.22229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1931 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3021.37106502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40044308
PAW double counting = 5628.56918925 -5567.09053831
entropy T*S EENTRO = 0.01513062
eigenvalues EBANDS = -597.49922099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37691279 eV
energy without entropy = -91.39204341 energy(sigma->0) = -91.38195633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8263156E-01 (-0.1310046E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0653122 magnetization
Broyden mixing:
rms(total) = 0.42333E-01 rms(broyden)= 0.42312E-01
rms(prec ) = 0.85752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
2.4582 1.0971 1.0971 1.7116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3037.19311686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40165479
PAW double counting = 5931.14440997 -5869.71921652
entropy T*S EENTRO = 0.01505276
eigenvalues EBANDS = -582.54221394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29428123 eV
energy without entropy = -91.30933399 energy(sigma->0) = -91.29929881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8880920E-02 (-0.4638530E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0545667 magnetization
Broyden mixing:
rms(total) = 0.30559E-01 rms(broyden)= 0.30547E-01
rms(prec ) = 0.53292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.4986 2.4986 0.9525 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3047.32605667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80028357
PAW double counting = 5945.24819036 -5883.83859562
entropy T*S EENTRO = 0.01548678
eigenvalues EBANDS = -572.78385731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28540031 eV
energy without entropy = -91.30088709 energy(sigma->0) = -91.29056257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4713609E-02 (-0.1373716E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0621470 magnetization
Broyden mixing:
rms(total) = 0.15147E-01 rms(broyden)= 0.15139E-01
rms(prec ) = 0.30122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
2.7901 1.9523 1.9523 0.9512 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3048.45888178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69705431
PAW double counting = 5858.40584590 -5796.94742050
entropy T*S EENTRO = 0.01539806
eigenvalues EBANDS = -571.60125850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29011392 eV
energy without entropy = -91.30551198 energy(sigma->0) = -91.29524660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2858015E-02 (-0.2931783E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0625049 magnetization
Broyden mixing:
rms(total) = 0.11455E-01 rms(broyden)= 0.11454E-01
rms(prec ) = 0.19663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7689
3.5670 2.5597 1.9735 0.9997 0.9997 1.1413 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3051.40216782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79862527
PAW double counting = 5879.63828450 -5818.17807364
entropy T*S EENTRO = 0.01535454
eigenvalues EBANDS = -568.76414336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29297193 eV
energy without entropy = -91.30832647 energy(sigma->0) = -91.29809011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3515046E-02 (-0.1411917E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0601627 magnetization
Broyden mixing:
rms(total) = 0.46726E-02 rms(broyden)= 0.46697E-02
rms(prec ) = 0.92483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
4.2115 2.5156 2.1476 1.3833 0.9421 1.0997 1.1783 1.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3052.98193347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81399503
PAW double counting = 5879.95946116 -5818.50019547
entropy T*S EENTRO = 0.01541256
eigenvalues EBANDS = -567.20237537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29648698 eV
energy without entropy = -91.31189954 energy(sigma->0) = -91.30162450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3380319E-02 (-0.7469041E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0594372 magnetization
Broyden mixing:
rms(total) = 0.37352E-02 rms(broyden)= 0.37324E-02
rms(prec ) = 0.59926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8963
5.3480 2.6449 2.3794 1.4580 0.9077 1.0969 1.0969 1.0677 1.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.66426896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82310429
PAW double counting = 5886.84884313 -5825.39117267
entropy T*S EENTRO = 0.01545852
eigenvalues EBANDS = -566.53098020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29986730 eV
energy without entropy = -91.31532582 energy(sigma->0) = -91.30502014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1454940E-02 (-0.2063120E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0587254 magnetization
Broyden mixing:
rms(total) = 0.42039E-02 rms(broyden)= 0.42033E-02
rms(prec ) = 0.56570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
6.0702 2.7745 2.3304 1.8922 1.1949 1.1949 0.9400 0.9400 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.93797269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83154945
PAW double counting = 5890.21367684 -5828.75815809
entropy T*S EENTRO = 0.01544279
eigenvalues EBANDS = -566.26500912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30132224 eV
energy without entropy = -91.31676503 energy(sigma->0) = -91.30646983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1332396E-02 (-0.4199138E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0600687 magnetization
Broyden mixing:
rms(total) = 0.20934E-02 rms(broyden)= 0.20902E-02
rms(prec ) = 0.29544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0018
6.8614 3.2005 2.5388 1.9328 1.1585 1.1585 1.2123 0.9674 0.9471 1.0211
1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.74138793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81472864
PAW double counting = 5881.58484841 -5820.12595146
entropy T*S EENTRO = 0.01540376
eigenvalues EBANDS = -566.44944463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30265463 eV
energy without entropy = -91.31805839 energy(sigma->0) = -91.30778922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3939617E-03 (-0.8506158E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0602530 magnetization
Broyden mixing:
rms(total) = 0.14042E-02 rms(broyden)= 0.14036E-02
rms(prec ) = 0.18477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
6.9836 3.3211 2.5877 2.1304 1.5416 1.0307 1.0307 1.1242 1.1242 0.9038
0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.74376902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81411803
PAW double counting = 5882.46892662 -5821.01038311
entropy T*S EENTRO = 0.01542245
eigenvalues EBANDS = -566.44651215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30304859 eV
energy without entropy = -91.31847104 energy(sigma->0) = -91.30818941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2672045E-03 (-0.4289824E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0601777 magnetization
Broyden mixing:
rms(total) = 0.12047E-02 rms(broyden)= 0.12043E-02
rms(prec ) = 0.14751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
7.1974 3.9829 2.5996 2.4492 1.7845 1.1620 1.1620 1.0850 1.0850 0.9149
0.9149 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.70577153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81212090
PAW double counting = 5881.75083018 -5820.29219519
entropy T*S EENTRO = 0.01542595
eigenvalues EBANDS = -566.48287470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30331580 eV
energy without entropy = -91.31874175 energy(sigma->0) = -91.30845778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1000832E-03 (-0.1294896E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0599567 magnetization
Broyden mixing:
rms(total) = 0.56597E-03 rms(broyden)= 0.56580E-03
rms(prec ) = 0.73415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.5732 4.3090 2.7632 2.3257 1.9068 0.9787 0.9787 1.1692 1.1692 1.1158
1.1158 0.9430 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.71690207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81319565
PAW double counting = 5882.94518803 -5821.48708139
entropy T*S EENTRO = 0.01542745
eigenvalues EBANDS = -566.47239214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30341588 eV
energy without entropy = -91.31884334 energy(sigma->0) = -91.30855837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3269258E-04 (-0.7617751E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0598404 magnetization
Broyden mixing:
rms(total) = 0.16035E-03 rms(broyden)= 0.15979E-03
rms(prec ) = 0.24273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0359
7.8010 4.5779 2.6794 2.6794 1.8391 1.8209 0.9643 0.9643 1.1633 1.1633
1.0995 1.0995 0.9184 0.9184 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.72658769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81407482
PAW double counting = 5883.27801205 -5821.82006600
entropy T*S EENTRO = 0.01542262
eigenvalues EBANDS = -566.46345295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30344857 eV
energy without entropy = -91.31887119 energy(sigma->0) = -91.30858945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2412572E-04 (-0.6436945E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0598659 magnetization
Broyden mixing:
rms(total) = 0.32760E-03 rms(broyden)= 0.32746E-03
rms(prec ) = 0.41152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
7.8900 4.8089 2.7476 2.7476 2.0277 1.8550 0.9692 0.9692 1.1501 1.1501
1.0593 1.0593 0.9132 0.9132 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.71850275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81366747
PAW double counting = 5883.13300062 -5821.67495963
entropy T*S EENTRO = 0.01542036
eigenvalues EBANDS = -566.47124735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30347270 eV
energy without entropy = -91.31889306 energy(sigma->0) = -91.30861282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3934989E-05 (-0.1000357E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0598659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.96399739
-Hartree energ DENC = -3053.71933339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81371195
PAW double counting = 5883.17922472 -5821.72119436
entropy T*S EENTRO = 0.01542127
eigenvalues EBANDS = -566.47045542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30347663 eV
energy without entropy = -91.31889791 energy(sigma->0) = -91.30861706
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6900 2 -79.6973 3 -79.7106 4 -79.7494 5 -93.1474
6 -93.1282 7 -93.1585 8 -93.1705 9 -39.6857 10 -39.6417
11 -39.7010 12 -39.6578 13 -39.6967 14 -39.7109 15 -40.3586
16 -39.6830 17 -39.6729 18 -40.3810
E-fermi : -5.7419 XC(G=0): -2.5917 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3239 2.00000
2 -23.8002 2.00000
3 -23.7822 2.00000
4 -23.2372 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.568 0.051 0.027 -0.003 -0.065 -0.034 0.004
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0.002 -0.003 -0.038 0.061 -10.348 0.051 -0.082 12.792
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.002 0.052 -0.084 0.414 0.015 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 106.69958 1221.74771 -242.48542 -46.90670 -48.66252 -730.71516
Hartree 810.93882 1675.41719 567.36310 -41.73978 -33.67519 -473.55245
E(xc) -204.54200 -204.00063 -204.74876 0.01195 -0.10766 -0.66979
Local -1496.63861 -3456.99820 -911.96949 90.48536 78.79471 1178.91536
n-local 14.62191 14.64358 15.25250 -0.14413 0.52393 0.84789
augment 7.64141 6.96219 7.87322 -0.03043 0.02967 0.77902
Kinetic 750.52374 732.52427 757.74626 -2.38150 3.08642 24.51516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2220942 -2.1708296 -3.4355404 -0.7052221 -0.0106498 0.1200319
in kB -5.1623663 -3.4780540 -5.5043450 -1.1298909 -0.0170628 0.1923124
external PRESSURE = -4.7149218 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.336E+02 0.188E+03 0.648E+02 0.345E+02 -.205E+03 -.735E+02 -.994E+00 0.164E+02 0.873E+01 0.759E-04 0.428E-03 0.392E-03
-.127E+03 -.452E+02 0.165E+03 0.131E+03 0.468E+02 -.184E+03 -.355E+01 -.159E+01 0.188E+02 0.192E-03 0.332E-03 -.647E-03
0.743E+02 0.652E+02 -.195E+03 -.704E+02 -.717E+02 0.215E+03 -.386E+01 0.647E+01 -.200E+02 -.597E-04 -.668E-04 0.837E-03
0.908E+02 -.151E+03 0.126E+02 -.103E+03 0.160E+03 -.209E+02 0.121E+02 -.842E+01 0.816E+01 -.952E-04 0.280E-03 0.483E-05
0.117E+03 0.141E+03 -.109E+02 -.119E+03 -.143E+03 0.107E+02 0.275E+01 0.199E+01 0.107E+00 -.126E-02 0.475E-03 0.131E-02
-.169E+03 0.799E+02 0.371E+02 0.172E+03 -.807E+02 -.370E+02 -.328E+01 0.768E+00 -.758E-01 0.101E-02 0.142E-02 -.568E-03
0.106E+03 -.892E+02 -.135E+03 -.108E+03 0.907E+02 0.138E+03 0.178E+01 -.151E+01 -.225E+01 0.282E-03 -.387E-03 -.153E-03
-.750E+02 -.156E+03 0.561E+02 0.769E+02 0.159E+03 -.572E+02 -.197E+01 -.273E+01 0.118E+01 -.131E-03 -.554E-03 -.177E-04
0.108E+02 0.419E+02 -.281E+02 -.109E+02 -.445E+02 0.299E+02 0.730E-01 0.264E+01 -.181E+01 -.818E-04 -.673E-04 0.106E-03
0.457E+02 0.141E+02 0.275E+02 -.480E+02 -.140E+02 -.295E+02 0.243E+01 -.125E+00 0.198E+01 -.123E-03 0.641E-05 0.306E-04
-.305E+02 0.254E+02 0.391E+02 0.318E+02 -.269E+02 -.417E+02 -.124E+01 0.145E+01 0.261E+01 0.900E-04 0.216E-04 -.111E-03
-.452E+02 0.764E+01 -.295E+02 0.472E+02 -.756E+01 0.319E+02 -.201E+01 -.163E+00 -.241E+01 0.101E-03 0.691E-04 0.557E-04
0.511E+02 -.157E+02 -.101E+02 -.543E+02 0.163E+02 0.989E+01 0.313E+01 -.571E+00 0.222E+00 -.213E-04 -.106E-04 0.462E-04
-.626E+01 -.236E+02 -.488E+02 0.751E+01 0.248E+02 0.515E+02 -.122E+01 -.119E+01 -.270E+01 0.173E-04 0.108E-04 0.476E-04
0.368E+00 -.211E+02 0.233E+02 0.190E+01 0.240E+02 -.266E+02 -.238E+01 -.283E+01 0.337E+01 0.139E-04 -.233E-04 0.460E-04
0.198E+01 -.317E+02 0.433E+02 -.276E+01 0.333E+02 -.459E+02 0.729E+00 -.165E+01 0.268E+01 0.183E-04 0.927E-05 -.405E-04
-.386E+02 -.333E+02 -.186E+02 0.406E+02 0.348E+02 0.203E+02 -.212E+01 -.152E+01 -.172E+01 -.224E-04 -.567E-06 0.920E-05
0.242E+02 -.615E+01 -.649E+01 -.266E+02 0.343E+01 0.976E+01 0.241E+01 0.287E+01 -.336E+01 0.467E-04 -.418E-06 0.331E-04
-----------------------------------------------------------------------------------------------
-.280E+01 -.103E+02 -.135E+02 0.426E-13 0.135E-12 -.302E-13 0.280E+01 0.103E+02 0.135E+02 0.542E-04 0.194E-02 0.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71181 2.20874 4.89472 -0.037471 -0.005954 0.069443
5.65962 4.59341 4.02605 0.058628 0.020652 -0.018388
3.25834 3.50713 6.78298 0.025767 -0.022875 0.023149
3.72051 5.80518 5.44797 0.140351 0.099592 -0.136865
3.31928 2.20787 5.77192 0.002583 -0.043560 -0.039056
6.04924 3.05760 4.45458 -0.038774 -0.031854 0.009472
2.99870 5.13195 6.75884 -0.019826 -0.028696 0.026989
5.07589 6.03991 4.53425 -0.071919 0.009404 0.067565
3.28602 0.98128 6.61175 0.019833 0.037980 -0.028641
2.16375 2.27042 4.82825 0.056112 -0.028324 0.012781
6.62515 2.39105 3.26203 0.034571 -0.022563 0.011236
7.00223 3.12893 5.59865 0.009896 -0.081404 0.005739
1.54097 5.39959 6.65411 -0.023574 0.023543 -0.022870
3.56997 5.69049 8.01263 0.029846 0.004778 -0.006773
3.32565 8.58871 4.24924 -0.107920 0.032691 0.080875
4.73500 6.80081 3.30651 -0.048349 -0.020420 0.065921
6.09338 6.76140 5.36095 -0.048479 -0.090042 -0.041964
2.96534 8.16071 4.75515 0.018724 0.147051 -0.078612
-----------------------------------------------------------------------------------
total drift: -0.001402 -0.008974 -0.000477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3034766344 eV
energy without entropy= -91.3188979066 energy(sigma->0) = -91.30861706
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.236 2.976 0.005 4.217
3 1.238 2.969 0.005 4.212
4 1.234 2.975 0.005 4.215
5 0.672 0.953 0.303 1.928
6 0.672 0.957 0.307 1.937
7 0.673 0.958 0.307 1.938
8 0.672 0.952 0.303 1.927
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.379
User time (sec): 157.671
System time (sec): 0.708
Elapsed time (sec): 158.497
Maximum memory used (kb): 885816.
Average memory used (kb): N/A
Minor page faults: 144282
Major page faults: 0
Voluntary context switches: 1891