./iterations/neb0_image09_iter224_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 06:57:04
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 0.472 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.404- 8 1.64 6 1.65
3 0.323 0.349 0.676- 5 1.65 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.671- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.298 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.358 0.568 0.799- 7 1.49
15 0.317 0.913 0.432- 18 0.76
16 0.474 0.673 0.331- 8 1.48
17 0.615 0.667 0.535- 8 1.49
18 0.281 0.858 0.469- 15 0.76
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)
0.472285680 0.215144540 0.493779580
0.570269260 0.451682300 0.403544080
0.322511060 0.349144100 0.676219650
0.375780480 0.579035750 0.543207070
0.333166470 0.214910070 0.581669380
0.606257540 0.296488790 0.445123590
0.300233300 0.512387480 0.672984820
0.511495610 0.596927180 0.452781420
0.334315500 0.096630040 0.671257000
0.218784860 0.211468860 0.486316490
0.659144540 0.228658220 0.324186230
0.705679760 0.298184850 0.556390710
0.155330050 0.542971140 0.659365810
0.357883050 0.567743230 0.798551950
0.316540060 0.913491040 0.431516240
0.474302250 0.673351570 0.331113510
0.614917980 0.666655310 0.534501200
0.281188680 0.857643490 0.468548900
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)
0.47228568 0.21514454 0.49377958
0.57026926 0.45168230 0.40354408
0.32251106 0.34914410 0.67621965
0.37578048 0.57903575 0.54320707
0.33316647 0.21491007 0.58166938
0.60625754 0.29648879 0.44512359
0.30023330 0.51238748 0.67298482
0.51149561 0.59692718 0.45278142
0.33431550 0.09663004 0.67125700
0.21878486 0.21146886 0.48631649
0.65914454 0.22865822 0.32418623
0.70567976 0.29818485 0.55639071
0.15533005 0.54297114 0.65936581
0.35788305 0.56774323 0.79855195
0.31654006 0.91349104 0.43151624
0.47430225 0.67335157 0.33111351
0.61491798 0.66665531 0.53450120
0.28118868 0.85764349 0.46854890
position of ions in cartesian coordinates (Angst):
4.72285680 2.15144540 4.93779580
5.70269260 4.51682300 4.03544080
3.22511060 3.49144100 6.76219650
3.75780480 5.79035750 5.43207070
3.33166470 2.14910070 5.81669380
6.06257540 2.96488790 4.45123590
3.00233300 5.12387480 6.72984820
5.11495610 5.96927180 4.52781420
3.34315500 0.96630040 6.71257000
2.18784860 2.11468860 4.86316490
6.59144540 2.28658220 3.24186230
7.05679760 2.98184850 5.56390710
1.55330050 5.42971140 6.59365810
3.57883050 5.67743230 7.98551950
3.16540060 9.13491040 4.31516240
4.74302250 6.73351570 3.31113510
6.14917980 6.66655310 5.34501200
2.81188680 8.57643490 4.68548900
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4064 (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) : 0.3739562E+03 (-0.1427990E+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 = 1065.43751477
-Hartree energ DENC = -2857.11239365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03963476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033719
eigenvalues EBANDS = -267.15371943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.95619163 eV
energy without entropy = 373.93585444 energy(sigma->0) = 373.94941257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706625E+03 (-0.3580633E+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 = 1065.43751477
-Hartree energ DENC = -2857.11239365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03963476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148120
eigenvalues EBANDS = -637.79739041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29366466 eV
energy without entropy = 3.29218347 energy(sigma->0) = 3.29317093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000088E+03 (-0.9967966E+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 = 1065.43751477
-Hartree energ DENC = -2857.11239365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03963476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433715
eigenvalues EBANDS = -737.81906569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71515466 eV
energy without entropy = -96.72949181 energy(sigma->0) = -96.71993371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532920E+01 (-0.4522249E+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 = 1065.43751477
-Hartree energ DENC = -2857.11239365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03963476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01769671
eigenvalues EBANDS = -742.35534513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24807454 eV
energy without entropy = -101.26577126 energy(sigma->0) = -101.25397345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8909113E-01 (-0.8905020E-01)
number of electron 49.9999929 magnetization
augmentation part 2.7009697 magnetization
Broyden mixing:
rms(total) = 0.22682E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27716E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -2857.11239365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03963476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735300
eigenvalues EBANDS = -742.44409255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33716568 eV
energy without entropy = -101.35451868 energy(sigma->0) = -101.34295001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8664414E+01 (-0.3098785E+01)
number of electron 49.9999938 magnetization
augmentation part 2.1314758 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -2959.07731240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87927967
PAW double counting = 3155.05091610 -3093.44327011
entropy T*S EENTRO = 0.01738129
eigenvalues EBANDS = -637.17241244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67275192 eV
energy without entropy = -92.69013322 energy(sigma->0) = -92.67854569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8639572E+00 (-0.1716946E+00)
number of electron 49.9999939 magnetization
augmentation part 2.0459854 magnetization
Broyden mixing:
rms(total) = 0.47937E+00 rms(broyden)= 0.47930E+00
rms(prec ) = 0.58291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1143 1.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -2985.33055331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05443314
PAW double counting = 4866.62369963 -4805.13918925
entropy T*S EENTRO = 0.01521436
eigenvalues EBANDS = -612.10506521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80879468 eV
energy without entropy = -91.82400904 energy(sigma->0) = -91.81386613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3749647E+00 (-0.5447492E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0648668 magnetization
Broyden mixing:
rms(total) = 0.16231E+00 rms(broyden)= 0.16230E+00
rms(prec ) = 0.22106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1941 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3000.89371999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35843684
PAW double counting = 5636.76763743 -5575.29519242
entropy T*S EENTRO = 0.01391070
eigenvalues EBANDS = -597.45756854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43383000 eV
energy without entropy = -91.44774070 energy(sigma->0) = -91.43846690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8073372E-01 (-0.1317416E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0670378 magnetization
Broyden mixing:
rms(total) = 0.42153E-01 rms(broyden)= 0.42133E-01
rms(prec ) = 0.84789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
2.4294 1.0967 1.0967 1.6667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3016.58556023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36178414
PAW double counting = 5937.22074528 -5875.80145946
entropy T*S EENTRO = 0.01386684
eigenvalues EBANDS = -582.63513882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35309628 eV
energy without entropy = -91.36696312 energy(sigma->0) = -91.35771856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8116353E-02 (-0.4361559E-02)
number of electron 49.9999940 magnetization
augmentation part 2.0564669 magnetization
Broyden mixing:
rms(total) = 0.29891E-01 rms(broyden)= 0.29879E-01
rms(prec ) = 0.52796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
2.4743 2.4743 0.9442 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3026.29449217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74460289
PAW double counting = 5950.60040290 -5889.19624943
entropy T*S EENTRO = 0.01419490
eigenvalues EBANDS = -573.28610498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34497993 eV
energy without entropy = -91.35917483 energy(sigma->0) = -91.34971156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4332774E-02 (-0.1156348E-02)
number of electron 49.9999940 magnetization
augmentation part 2.0632060 magnetization
Broyden mixing:
rms(total) = 0.13129E-01 rms(broyden)= 0.13121E-01
rms(prec ) = 0.29071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
2.7974 1.9444 1.9444 0.9487 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3027.60861045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66111507
PAW double counting = 5873.80432487 -5812.35533254
entropy T*S EENTRO = 0.01415540
eigenvalues EBANDS = -571.93763103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34931270 eV
energy without entropy = -91.36346810 energy(sigma->0) = -91.35403117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3295692E-02 (-0.2860475E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0638454 magnetization
Broyden mixing:
rms(total) = 0.10762E-01 rms(broyden)= 0.10761E-01
rms(prec ) = 0.18911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
3.4743 2.5257 2.0161 1.1432 1.1432 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3030.59401742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75766277
PAW double counting = 5888.99779126 -5827.54464921
entropy T*S EENTRO = 0.01411154
eigenvalues EBANDS = -569.05617329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35260839 eV
energy without entropy = -91.36671993 energy(sigma->0) = -91.35731224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3407520E-02 (-0.1140937E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0619892 magnetization
Broyden mixing:
rms(total) = 0.43173E-02 rms(broyden)= 0.43153E-02
rms(prec ) = 0.89477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
4.2726 2.5322 2.1645 1.3343 0.9437 1.0810 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.07759168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76826936
PAW double counting = 5887.43208490 -5825.97899167
entropy T*S EENTRO = 0.01415794
eigenvalues EBANDS = -567.58661074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35601591 eV
energy without entropy = -91.37017386 energy(sigma->0) = -91.36073523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3218713E-02 (-0.7351129E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0609519 magnetization
Broyden mixing:
rms(total) = 0.38859E-02 rms(broyden)= 0.38831E-02
rms(prec ) = 0.61190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
5.3247 2.6562 2.2533 1.4153 0.9244 1.1124 1.1124 1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.78792869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77850285
PAW double counting = 5894.33532150 -5832.88444207
entropy T*S EENTRO = 0.01420687
eigenvalues EBANDS = -566.88756106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35923463 eV
energy without entropy = -91.37344150 energy(sigma->0) = -91.36397025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1319311E-02 (-0.1382537E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0607670 magnetization
Broyden mixing:
rms(total) = 0.32395E-02 rms(broyden)= 0.32392E-02
rms(prec ) = 0.47226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9874
6.2993 2.8679 2.3650 1.9402 1.1665 1.1665 0.9399 0.9399 1.0942 1.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.92229362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78006487
PAW double counting = 5894.95738075 -5833.50704514
entropy T*S EENTRO = 0.01418180
eigenvalues EBANDS = -566.75550856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36055394 eV
energy without entropy = -91.37473574 energy(sigma->0) = -91.36528120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1498377E-02 (-0.3218681E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0619092 magnetization
Broyden mixing:
rms(total) = 0.16889E-02 rms(broyden)= 0.16866E-02
rms(prec ) = 0.24600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0319
6.8884 3.2490 2.5702 2.0150 1.3323 1.1521 1.1521 0.9416 0.9416 1.0544
1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.81742692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76750407
PAW double counting = 5889.69099595 -5828.23828535
entropy T*S EENTRO = 0.01416230
eigenvalues EBANDS = -566.85166833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36205231 eV
energy without entropy = -91.37621462 energy(sigma->0) = -91.36677308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4501051E-03 (-0.6798757E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0619581 magnetization
Broyden mixing:
rms(total) = 0.12245E-02 rms(broyden)= 0.12241E-02
rms(prec ) = 0.15861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0615
7.0202 3.7082 2.7253 2.3392 1.7541 1.0675 1.0675 1.0998 1.0998 0.9187
0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.82228253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76724850
PAW double counting = 5889.88318060 -5828.43081703
entropy T*S EENTRO = 0.01418092
eigenvalues EBANDS = -566.84667884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36250242 eV
energy without entropy = -91.37668334 energy(sigma->0) = -91.36722939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2411917E-03 (-0.4182060E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0617719 magnetization
Broyden mixing:
rms(total) = 0.89923E-03 rms(broyden)= 0.89890E-03
rms(prec ) = 0.10986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0680
7.3594 4.2717 2.7099 2.4271 1.8134 0.9690 0.9690 1.1720 1.1720 1.1016
1.1016 0.9228 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.79975323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76644773
PAW double counting = 5889.84172642 -5828.38957777
entropy T*S EENTRO = 0.01418318
eigenvalues EBANDS = -566.86843591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36274361 eV
energy without entropy = -91.37692680 energy(sigma->0) = -91.36747134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3843809E-04 (-0.6898881E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0616054 magnetization
Broyden mixing:
rms(total) = 0.42908E-03 rms(broyden)= 0.42890E-03
rms(prec ) = 0.56889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0478
7.5636 4.3786 2.7478 2.3936 1.8662 1.0565 1.0565 1.2160 1.2160 1.1390
1.1390 0.9620 0.9671 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.81005224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76728916
PAW double counting = 5890.78053658 -5829.32872390
entropy T*S EENTRO = 0.01418039
eigenvalues EBANDS = -566.85867801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36278205 eV
energy without entropy = -91.37696244 energy(sigma->0) = -91.36750884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2961932E-04 (-0.7493416E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0616486 magnetization
Broyden mixing:
rms(total) = 0.18620E-03 rms(broyden)= 0.18566E-03
rms(prec ) = 0.25761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
7.8075 4.5800 2.6106 2.6106 1.9260 1.5248 1.0337 1.0337 1.1545 1.1545
1.1176 1.1176 0.9139 0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.80304622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76707271
PAW double counting = 5890.71394072 -5829.26204574
entropy T*S EENTRO = 0.01417573
eigenvalues EBANDS = -566.86557483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36281167 eV
energy without entropy = -91.37698739 energy(sigma->0) = -91.36753691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1177238E-04 (-0.2162009E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0616392 magnetization
Broyden mixing:
rms(total) = 0.24166E-03 rms(broyden)= 0.24163E-03
rms(prec ) = 0.30696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
7.9038 4.6717 2.6708 2.6708 1.9099 1.9099 1.0567 1.0567 1.1255 1.1255
0.9300 0.9300 1.0231 1.0231 1.0258 1.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.80388941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76714980
PAW double counting = 5890.84445455 -5829.39263926
entropy T*S EENTRO = 0.01417594
eigenvalues EBANDS = -566.86474102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36282344 eV
energy without entropy = -91.37699938 energy(sigma->0) = -91.36754875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4569802E-05 (-0.5249590E-07)
number of electron 49.9999940 magnetization
augmentation part 2.0616392 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.43751477
-Hartree energ DENC = -3032.80302347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76707532
PAW double counting = 5890.91148859 -5829.45967200
entropy T*S EENTRO = 0.01417676
eigenvalues EBANDS = -566.86553918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36282801 eV
energy without entropy = -91.37700477 energy(sigma->0) = -91.36755360
--------------------------------------------------------------------------------------------------------
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 -79.7024 2 -79.7038 3 -79.7415 4 -79.7639 5 -93.1510
6 -93.1428 7 -93.1910 8 -93.1344 9 -39.6859 10 -39.6582
11 -39.6851 12 -39.6372 13 -39.7164 14 -39.7159 15 -40.3787
16 -39.6556 17 -39.6476 18 -40.3823
E-fermi : -5.7126 XC(G=0): -2.6026 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3246 2.00000
2 -23.8062 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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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-16.766 20.572 0.049 0.024 -0.002 -0.062 -0.030 0.003
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-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.002 -0.037 0.064 -10.350 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.568 0.115
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.051 -0.087 0.415 0.014 -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 121.99859 1226.98187 -283.54505 -34.93881 -36.32752 -735.52099
Hartree 820.37754 1676.40706 536.01918 -31.75133 -23.40023 -474.51571
E(xc) -204.52300 -203.92509 -204.77172 0.05482 -0.09188 -0.66703
Local -1521.21274 -3460.97842 -841.87357 68.96391 56.33512 1184.22424
n-local 14.91473 14.07661 15.34000 -0.39476 0.38026 0.97648
augment 7.62919 6.96823 7.95032 0.00166 0.04265 0.80418
Kinetic 750.22938 729.87752 760.17877 -2.00103 3.13043 24.52703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0532549 -3.0591617 -3.1690119 -0.0655446 0.0688187 -0.1718111
in kB -4.8918558 -4.9013195 -5.0773190 -0.1050140 0.1102598 -0.2752719
external PRESSURE = -4.9568315 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.182E+03 0.579E+02 0.351E+02 -.198E+03 -.656E+02 -.787E+00 0.159E+02 0.773E+01 0.742E-04 0.215E-03 0.212E-03
-.128E+03 -.444E+02 0.161E+03 0.133E+03 0.460E+02 -.180E+03 -.444E+01 -.174E+01 0.182E+02 0.139E-03 0.228E-03 -.446E-03
0.829E+02 0.573E+02 -.188E+03 -.806E+02 -.629E+02 0.207E+03 -.233E+01 0.571E+01 -.192E+02 -.413E-04 0.352E-05 0.622E-03
0.880E+02 -.157E+03 0.152E+02 -.100E+03 0.167E+03 -.230E+02 0.120E+02 -.967E+01 0.791E+01 -.586E-05 0.225E-03 0.670E-04
0.113E+03 0.139E+03 -.175E+02 -.116E+03 -.141E+03 0.174E+02 0.271E+01 0.236E+01 0.647E-01 -.723E-03 0.262E-03 0.771E-03
-.166E+03 0.801E+02 0.405E+02 0.169E+03 -.814E+02 -.405E+02 -.329E+01 0.135E+01 -.577E-01 0.587E-03 0.785E-03 -.361E-03
0.106E+03 -.908E+02 -.131E+03 -.108E+03 0.926E+02 0.134E+03 0.172E+01 -.184E+01 -.219E+01 0.149E-03 -.222E-03 0.165E-04
-.763E+02 -.154E+03 0.592E+02 0.778E+02 0.157E+03 -.599E+02 -.146E+01 -.297E+01 0.613E+00 -.366E-04 -.266E-03 -.406E-04
0.917E+01 0.409E+02 -.309E+02 -.914E+01 -.435E+02 0.328E+02 -.267E-01 0.257E+01 -.194E+01 -.592E-04 -.531E-04 0.720E-04
0.451E+02 0.153E+02 0.270E+02 -.476E+02 -.154E+02 -.290E+02 0.242E+01 0.837E-01 0.203E+01 -.753E-04 -.661E-06 0.299E-04
-.290E+02 0.258E+02 0.398E+02 0.302E+02 -.272E+02 -.424E+02 -.114E+01 0.147E+01 0.263E+01 0.602E-04 0.499E-05 -.860E-04
-.453E+02 0.886E+01 -.282E+02 0.474E+02 -.883E+01 0.305E+02 -.210E+01 -.309E-01 -.233E+01 0.621E-04 0.479E-04 0.342E-04
0.506E+02 -.168E+02 -.878E+01 -.537E+02 0.174E+02 0.850E+01 0.311E+01 -.658E+00 0.298E+00 -.694E-05 -.778E-05 0.516E-04
-.634E+01 -.236E+02 -.486E+02 0.756E+01 0.248E+02 0.513E+02 -.123E+01 -.118E+01 -.269E+01 0.107E-04 0.168E-04 0.358E-04
0.167E+00 -.129E+02 0.192E+02 0.204E+01 0.164E+02 -.216E+02 -.231E+01 -.363E+01 0.244E+01 0.275E-04 -.352E-04 0.296E-04
0.320E+01 -.321E+02 0.429E+02 -.399E+01 0.337E+02 -.455E+02 0.818E+00 -.166E+01 0.264E+01 0.204E-04 0.218E-04 -.316E-04
-.389E+02 -.330E+02 -.184E+02 0.411E+02 0.345E+02 0.201E+02 -.218E+01 -.148E+01 -.172E+01 -.317E-04 0.618E-06 0.349E-05
0.218E+02 0.736E+01 -.323E+01 -.240E+02 -.109E+02 0.554E+01 0.232E+01 0.367E+01 -.241E+01 0.552E-04 0.454E-05 0.271E-04
-----------------------------------------------------------------------------------------------
-.385E+01 -.828E+01 -.120E+02 0.355E-14 -.533E-14 0.178E-13 0.383E+01 0.826E+01 0.120E+02 0.205E-03 0.123E-02 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72286 2.15145 4.93780 -0.072516 -0.001224 0.053432
5.70269 4.51682 4.03544 -0.007382 -0.102033 0.035921
3.22511 3.49144 6.76220 -0.001665 0.111681 0.012933
3.75780 5.79036 5.43207 -0.088063 -0.039810 0.055254
3.33166 2.14910 5.81669 0.056456 -0.031441 -0.056154
6.06258 2.96489 4.45124 0.026631 0.051769 -0.015062
3.00233 5.12387 6.72985 0.008577 -0.041257 -0.001519
5.11496 5.96927 4.52781 0.075272 0.070013 -0.071161
3.34316 0.96630 6.71257 0.007325 0.010350 0.016589
2.18785 2.11469 4.86316 -0.006373 -0.000706 0.004627
6.59145 2.28658 3.24186 -0.000842 -0.000162 0.003359
7.05680 2.98185 5.56391 -0.016028 -0.007477 -0.016192
1.55330 5.42971 6.59366 0.003778 -0.007286 0.012420
3.57883 5.67743 7.98552 -0.013121 -0.023649 -0.013193
3.16540 9.13491 4.31516 -0.102582 -0.150869 0.090347
4.74302 6.73352 3.31114 0.027993 0.004265 0.011753
6.14918 6.66655 5.34501 0.004645 -0.006408 -0.017639
2.81189 8.57643 4.68549 0.097895 0.164244 -0.105715
-----------------------------------------------------------------------------------
total drift: -0.021096 -0.017981 0.023445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3628280105 eV
energy without entropy= -91.3770047688 energy(sigma->0) = -91.36755360
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.304 1.931
6 0.671 0.955 0.306 1.932
7 0.673 0.954 0.304 1.931
8 0.672 0.957 0.308 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.418
User time (sec): 157.514
System time (sec): 0.904
Elapsed time (sec): 158.677
Maximum memory used (kb): 890680.
Average memory used (kb): N/A
Minor page faults: 167551
Major page faults: 0
Voluntary context switches: 3466