./iterations/neb0_image08_iter231_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 07:16:45
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 0.225 0.493- 6 1.64 5 1.64
2 0.593 0.457 0.419- 8 1.64 6 1.64
3 0.313 0.349 0.676- 5 1.65 7 1.65
4 0.374 0.570 0.533- 7 1.64 8 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.452- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.596 0.448- 16 1.48 17 1.48 2 1.64 4 1.64
9 0.332 0.097 0.662- 5 1.48
10 0.220 0.215 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.283 0.565- 6 1.49
13 0.158 0.553 0.659- 7 1.49
14 0.366 0.568 0.790- 7 1.49
15 0.311 0.911 0.475- 18 0.76
16 0.472 0.653 0.317- 8 1.48
17 0.599 0.687 0.527- 8 1.48
18 0.270 0.848 0.465- 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)
0.472398760 0.225152070 0.493330290
0.593156150 0.456671170 0.418935670
0.313070520 0.349153670 0.675914190
0.373927570 0.570305680 0.533122430
0.330921010 0.218650350 0.576715360
0.613891330 0.296894030 0.451733540
0.300575350 0.513430160 0.668362950
0.511805820 0.596264080 0.447714820
0.331684850 0.096850960 0.661577060
0.219706000 0.215117880 0.477782510
0.663241330 0.230389000 0.328458680
0.710410160 0.283013980 0.564722300
0.157611920 0.553353620 0.658762950
0.366414150 0.568360550 0.790229380
0.310592450 0.911423120 0.475119290
0.471688540 0.652887070 0.316858610
0.599051150 0.686624480 0.526914420
0.269939200 0.847976000 0.464803250
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)
0.47239876 0.22515207 0.49333029
0.59315615 0.45667117 0.41893567
0.31307052 0.34915367 0.67591419
0.37392757 0.57030568 0.53312243
0.33092101 0.21865035 0.57671536
0.61389133 0.29689403 0.45173354
0.30057535 0.51343016 0.66836295
0.51180582 0.59626408 0.44771482
0.33168485 0.09685096 0.66157706
0.21970600 0.21511788 0.47778251
0.66324133 0.23038900 0.32845868
0.71041016 0.28301398 0.56472230
0.15761192 0.55335362 0.65876295
0.36641415 0.56836055 0.79022938
0.31059245 0.91142312 0.47511929
0.47168854 0.65288707 0.31685861
0.59905115 0.68662448 0.52691442
0.26993920 0.84797600 0.46480325
position of ions in cartesian coordinates (Angst):
4.72398760 2.25152070 4.93330290
5.93156150 4.56671170 4.18935670
3.13070520 3.49153670 6.75914190
3.73927570 5.70305680 5.33122430
3.30921010 2.18650350 5.76715360
6.13891330 2.96894030 4.51733540
3.00575350 5.13430160 6.68362950
5.11805820 5.96264080 4.47714820
3.31684850 0.96850960 6.61577060
2.19706000 2.15117880 4.77782510
6.63241330 2.30389000 3.28458680
7.10410160 2.83013980 5.64722300
1.57611920 5.53353620 6.58762950
3.66414150 5.68360550 7.90229380
3.10592450 9.11423120 4.75119290
4.71688540 6.52887070 3.16858610
5.99051150 6.86624480 5.26914420
2.69939200 8.47976000 4.64803250
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1344
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) : 0.3737617E+03 (-0.1428042E+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 = 1068.76071666
-Hartree energ DENC = -2860.27071023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05572193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00599741
eigenvalues EBANDS = -267.51488185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.76166192 eV
energy without entropy = 373.75566451 energy(sigma->0) = 373.75966279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3710263E+03 (-0.3593410E+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 = 1068.76071666
-Hartree energ DENC = -2860.27071023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05572193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00645024
eigenvalues EBANDS = -638.54162896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.73536763 eV
energy without entropy = 2.72891740 energy(sigma->0) = 2.73321756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9938524E+02 (-0.9908019E+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 = 1068.76071666
-Hartree energ DENC = -2860.27071023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05572193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01434082
eigenvalues EBANDS = -737.93475700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64986982 eV
energy without entropy = -96.66421064 energy(sigma->0) = -96.65465010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4579028E+01 (-0.4567240E+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 = 1068.76071666
-Hartree energ DENC = -2860.27071023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05572193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01769707
eigenvalues EBANDS = -742.51714154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22889812 eV
energy without entropy = -101.24659518 energy(sigma->0) = -101.23479714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9054547E-01 (-0.9049611E-01)
number of electron 49.9999916 magnetization
augmentation part 2.7017747 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27723E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -2860.27071023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05572193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01738385
eigenvalues EBANDS = -742.60737380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31944359 eV
energy without entropy = -101.33682744 energy(sigma->0) = -101.32523821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8671309E+01 (-0.3095649E+01)
number of electron 49.9999930 magnetization
augmentation part 2.1329383 magnetization
Broyden mixing:
rms(total) = 0.11866E+01 rms(broyden)= 0.11862E+01
rms(prec ) = 0.13186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -2962.18951765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89612046
PAW double counting = 3156.92594912 -3095.32009103
entropy T*S EENTRO = 0.01968779
eigenvalues EBANDS = -637.37615084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64813428 eV
energy without entropy = -92.66782207 energy(sigma->0) = -92.65469688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8604354E+00 (-0.1724172E+00)
number of electron 49.9999932 magnetization
augmentation part 2.0471409 magnetization
Broyden mixing:
rms(total) = 0.47959E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1171 1.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -2988.56410740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07734372
PAW double counting = 4869.36776864 -4807.88822013
entropy T*S EENTRO = 0.01673119
eigenvalues EBANDS = -612.19308272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78769885 eV
energy without entropy = -91.80443003 energy(sigma->0) = -91.79327591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3744040E+00 (-0.5476857E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0663264 magnetization
Broyden mixing:
rms(total) = 0.16060E+00 rms(broyden)= 0.16059E+00
rms(prec ) = 0.21897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.1905 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3004.08724819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38229382
PAW double counting = 5644.91150756 -5583.44399199
entropy T*S EENTRO = 0.01466473
eigenvalues EBANDS = -597.58638859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41329481 eV
energy without entropy = -91.42795954 energy(sigma->0) = -91.41818305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7944595E-01 (-0.1293069E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0681877 magnetization
Broyden mixing:
rms(total) = 0.41780E-01 rms(broyden)= 0.41759E-01
rms(prec ) = 0.83932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
2.4440 1.0966 1.0966 1.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3019.65100571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37952859
PAW double counting = 5941.97216014 -5880.55841369
entropy T*S EENTRO = 0.01454244
eigenvalues EBANDS = -582.88652849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33384885 eV
energy without entropy = -91.34839129 energy(sigma->0) = -91.33869633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7841476E-02 (-0.4376698E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0578595 magnetization
Broyden mixing:
rms(total) = 0.29756E-01 rms(broyden)= 0.29745E-01
rms(prec ) = 0.52047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
2.4944 2.4944 0.9510 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3029.47447932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76942819
PAW double counting = 5956.49417534 -5895.09481369
entropy T*S EENTRO = 0.01495098
eigenvalues EBANDS = -573.43113674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32600738 eV
energy without entropy = -91.34095836 energy(sigma->0) = -91.33099104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4870177E-02 (-0.1276411E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0650971 magnetization
Broyden mixing:
rms(total) = 0.14274E-01 rms(broyden)= 0.14266E-01
rms(prec ) = 0.29114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
2.8601 2.0028 2.0028 0.9402 1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3030.62001048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67184336
PAW double counting = 5874.02168561 -5812.57544107
entropy T*S EENTRO = 0.01493232
eigenvalues EBANDS = -572.23975517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33087755 eV
energy without entropy = -91.34580988 energy(sigma->0) = -91.33585500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3049206E-02 (-0.2733240E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0655926 magnetization
Broyden mixing:
rms(total) = 0.11376E-01 rms(broyden)= 0.11375E-01
rms(prec ) = 0.19039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
3.7384 2.5183 2.1639 1.1650 1.1650 0.9380 1.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3033.58546961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77145019
PAW double counting = 5893.75421656 -5832.30496695
entropy T*S EENTRO = 0.01492188
eigenvalues EBANDS = -569.37994669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33392676 eV
energy without entropy = -91.34884864 energy(sigma->0) = -91.33890072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3724088E-02 (-0.2505992E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0617468 magnetization
Broyden mixing:
rms(total) = 0.53685E-02 rms(broyden)= 0.53626E-02
rms(prec ) = 0.91487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8606
4.3948 2.5307 2.1903 1.4933 0.9702 1.0087 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.45178371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80337386
PAW double counting = 5900.73286212 -5839.28845681
entropy T*S EENTRO = 0.01500383
eigenvalues EBANDS = -567.54451801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33765085 eV
energy without entropy = -91.35265468 energy(sigma->0) = -91.34265213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3046162E-02 (-0.7071108E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0631684 magnetization
Broyden mixing:
rms(total) = 0.24029E-02 rms(broyden)= 0.24006E-02
rms(prec ) = 0.45810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9830
5.8144 2.7432 2.3073 1.7698 1.1005 1.1005 0.9345 1.0385 1.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.63152411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78772310
PAW double counting = 5897.86178740 -5836.41433833
entropy T*S EENTRO = 0.01502799
eigenvalues EBANDS = -567.35524091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34069701 eV
energy without entropy = -91.35572500 energy(sigma->0) = -91.34570634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1393623E-02 (-0.1383317E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0628559 magnetization
Broyden mixing:
rms(total) = 0.18910E-02 rms(broyden)= 0.18907E-02
rms(prec ) = 0.31651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
6.0558 2.7548 2.0855 2.0855 0.9419 0.9419 1.1445 1.1445 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.84214664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79251512
PAW double counting = 5900.00882612 -5838.56353654
entropy T*S EENTRO = 0.01502736
eigenvalues EBANDS = -567.14864392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34209063 eV
energy without entropy = -91.35711800 energy(sigma->0) = -91.34709975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1093254E-02 (-0.1599339E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0631827 magnetization
Broyden mixing:
rms(total) = 0.11774E-02 rms(broyden)= 0.11761E-02
rms(prec ) = 0.18802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
6.8566 3.2799 2.5769 2.0251 1.2800 1.1669 1.1669 0.9240 0.9240 1.0616
1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.76017018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78503468
PAW double counting = 5896.12930975 -5834.68240946
entropy T*S EENTRO = 0.01499827
eigenvalues EBANDS = -567.22581481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34318389 eV
energy without entropy = -91.35818216 energy(sigma->0) = -91.34818331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.3352088E-03 (-0.2688116E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0631877 magnetization
Broyden mixing:
rms(total) = 0.11362E-02 rms(broyden)= 0.11361E-02
rms(prec ) = 0.15169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0721
7.2340 3.6698 2.6063 2.1559 1.8570 1.1133 1.1133 1.1438 1.1438 0.9184
0.9550 0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.78339681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78584732
PAW double counting = 5897.20191809 -5835.75536800
entropy T*S EENTRO = 0.01500507
eigenvalues EBANDS = -567.20339262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34351910 eV
energy without entropy = -91.35852417 energy(sigma->0) = -91.34852079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1976580E-03 (-0.3791568E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0630981 magnetization
Broyden mixing:
rms(total) = 0.57266E-03 rms(broyden)= 0.57193E-03
rms(prec ) = 0.74405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0990
7.4456 4.3057 2.5734 2.5734 1.8166 1.0986 1.0986 1.1549 1.1549 1.1897
0.9481 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.75542379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78488763
PAW double counting = 5896.51553061 -5835.06881294
entropy T*S EENTRO = 0.01501854
eigenvalues EBANDS = -567.23078465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34371675 eV
energy without entropy = -91.35873530 energy(sigma->0) = -91.34872294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6884420E-04 (-0.6902877E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0630270 magnetization
Broyden mixing:
rms(total) = 0.22644E-03 rms(broyden)= 0.22632E-03
rms(prec ) = 0.31775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1051
7.7497 4.5328 2.6217 2.6217 1.8288 1.8288 1.0912 1.0912 1.1499 1.1499
0.9681 0.9681 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.75110456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78479824
PAW double counting = 5896.77140976 -5835.32485717
entropy T*S EENTRO = 0.01501399
eigenvalues EBANDS = -567.23491372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34378560 eV
energy without entropy = -91.35879958 energy(sigma->0) = -91.34879026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2730660E-04 (-0.4736475E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0629577 magnetization
Broyden mixing:
rms(total) = 0.18758E-03 rms(broyden)= 0.18742E-03
rms(prec ) = 0.24071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1023
7.9158 4.7956 2.8711 2.5488 2.0069 1.9429 1.0796 1.0796 1.1517 1.1517
1.0992 1.0992 0.9395 0.9395 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.76494180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78562930
PAW double counting = 5897.33243929 -5835.88608313
entropy T*S EENTRO = 0.01501313
eigenvalues EBANDS = -567.22173755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34381291 eV
energy without entropy = -91.35882603 energy(sigma->0) = -91.34881728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9266102E-05 (-0.1219717E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0629577 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76071666
-Hartree energ DENC = -3035.76097033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78548176
PAW double counting = 5897.18902726 -5835.74263823
entropy T*S EENTRO = 0.01501260
eigenvalues EBANDS = -567.22560310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34382217 eV
energy without entropy = -91.35883477 energy(sigma->0) = -91.34882637
--------------------------------------------------------------------------------------------------------
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 -79.7267 2 -79.7240 3 -79.7145 4 -79.7674 5 -93.1609
6 -93.1590 7 -93.1733 8 -93.1503 9 -39.7045 10 -39.6519
11 -39.6689 12 -39.6312 13 -39.6952 14 -39.7068 15 -40.3934
16 -39.6979 17 -39.6905 18 -40.3895
E-fermi : -5.7046 XC(G=0): -2.6020 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3314 2.00000
2 -23.8128 2.00000
3 -23.7963 2.00000
4 -23.2623 2.00000
5 -14.3188 2.00000
6 -13.1601 2.00000
7 -13.0255 2.00000
8 -11.1150 2.00000
9 -10.2598 2.00000
10 -9.6053 2.00000
11 -9.3404 2.00000
12 -9.1948 2.00000
13 -9.1377 2.00000
14 -9.0660 2.00000
15 -8.7761 2.00000
16 -8.6226 2.00000
17 -8.1588 2.00000
18 -7.6362 2.00000
19 -7.5666 2.00000
20 -7.2557 2.00000
21 -7.0545 2.00000
22 -6.8959 2.00000
23 -6.1837 2.00364
24 -6.1547 2.00656
25 -5.8671 1.98639
26 0.1617 0.00000
27 0.4007 0.00000
28 0.5322 0.00000
29 0.5483 0.00000
30 0.7332 0.00000
31 1.3025 0.00000
32 1.3808 0.00000
33 1.5088 0.00000
34 1.5948 0.00000
35 1.6872 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3319 2.00000
2 -23.8133 2.00000
3 -23.7967 2.00000
4 -23.2628 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.032 -0.020 -0.000 0.040 0.026 0.001
-16.772 20.581 0.040 0.026 0.001 -0.051 -0.033 -0.001
-0.032 0.040 -10.248 0.011 -0.038 12.660 -0.014 0.050
-0.020 0.026 0.011 -10.254 0.061 -0.014 12.668 -0.081
-0.000 0.001 -0.038 0.061 -10.363 0.050 -0.081 12.813
0.040 -0.051 12.660 -0.014 0.050 -15.558 0.019 -0.068
0.026 -0.033 -0.014 12.668 -0.081 0.019 -15.568 0.109
0.001 -0.001 0.050 -0.081 12.813 -0.068 0.109 -15.763
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.111 0.069 0.002 0.045 0.028 0.001
0.578 0.140 0.103 0.066 0.001 0.020 0.013 0.000
0.111 0.103 2.253 -0.027 0.075 0.270 -0.016 0.051
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0.002 0.001 0.075 -0.117 2.491 0.051 -0.083 0.428
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0.001 0.000 0.051 -0.082 0.428 0.015 -0.023 0.082
------------------------ 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 259.91609 1179.07239 -370.22980 -28.37794 -49.06464 -716.20077
Hartree 926.91296 1639.45986 469.37766 -27.90596 -35.53858 -465.25593
E(xc) -204.44632 -203.94879 -204.87723 0.09597 -0.01246 -0.60530
Local -1762.33917 -3376.54184 -691.45279 59.69310 83.84081 1158.09559
n-local 14.54077 14.00083 15.66564 -0.71572 0.15118 0.95819
augment 7.55814 7.02279 8.00431 0.00945 0.02303 0.76003
Kinetic 747.28758 730.34231 762.89426 -2.74585 0.42068 22.01288
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0368866 -3.0593984 -3.0848975 0.0530516 -0.1799911 -0.2353106
in kB -4.8656309 -4.9016987 -4.9425529 0.0849981 -0.2883776 -0.3770094
external PRESSURE = -4.9032942 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.175E+03 0.632E+02 0.292E+02 -.188E+03 -.715E+02 0.120E+00 0.130E+02 0.838E+01 0.191E-04 -.182E-03 -.416E-04
-.165E+03 -.529E+02 0.126E+03 0.177E+03 0.566E+02 -.138E+03 -.118E+02 -.380E+01 0.124E+02 0.144E-03 0.139E-03 -.334E-03
0.969E+02 0.609E+02 -.191E+03 -.977E+02 -.675E+02 0.212E+03 0.839E+00 0.658E+01 -.207E+02 -.844E-04 -.235E-04 0.298E-03
0.947E+02 -.147E+03 0.337E+02 -.108E+03 0.153E+03 -.438E+02 0.128E+02 -.647E+01 0.101E+02 -.217E-03 0.331E-03 -.983E-04
0.111E+03 0.140E+03 -.102E+02 -.114E+03 -.143E+03 0.985E+01 0.271E+01 0.256E+01 0.329E+00 0.339E-04 0.708E-04 0.174E-03
-.162E+03 0.886E+02 0.372E+02 0.165E+03 -.904E+02 -.372E+02 -.307E+01 0.183E+01 0.489E-01 -.147E-03 0.429E-03 -.119E-03
0.999E+02 -.974E+02 -.133E+03 -.101E+03 0.995E+02 0.135E+03 0.136E+01 -.207E+01 -.197E+01 0.210E-03 0.622E-04 -.216E-03
-.638E+02 -.156E+03 0.701E+02 0.648E+02 0.160E+03 -.709E+02 -.977E+00 -.320E+01 0.841E+00 -.190E-03 -.391E-03 0.943E-04
0.918E+01 0.416E+02 -.292E+02 -.915E+01 -.442E+02 0.311E+02 -.124E-01 0.264E+01 -.184E+01 -.173E-04 -.688E-04 0.429E-04
0.439E+02 0.156E+02 0.290E+02 -.462E+02 -.157E+02 -.311E+02 0.236E+01 0.872E-01 0.211E+01 -.210E-04 -.861E-05 0.659E-05
-.278E+02 0.261E+02 0.404E+02 0.289E+02 -.275E+02 -.430E+02 -.106E+01 0.144E+01 0.267E+01 0.772E-05 -.146E-04 -.641E-04
-.432E+02 0.132E+02 -.292E+02 0.453E+02 -.134E+02 0.316E+02 -.204E+01 0.297E+00 -.238E+01 0.236E-04 0.254E-04 0.393E-04
0.494E+02 -.194E+02 -.100E+02 -.525E+02 0.203E+02 0.985E+01 0.306E+01 -.864E+00 0.217E+00 -.660E-06 0.138E-04 0.436E-04
-.893E+01 -.242E+02 -.483E+02 0.103E+02 0.253E+02 0.509E+02 -.140E+01 -.116E+01 -.260E+01 0.166E-04 0.448E-04 0.496E-04
-.121E+01 -.145E+02 0.359E+01 0.367E+01 0.183E+02 -.297E+01 -.262E+01 -.408E+01 -.663E+00 0.358E-04 -.372E-04 0.254E-04
0.525E+01 -.283E+02 0.466E+02 -.611E+01 0.296E+02 -.495E+02 0.887E+00 -.122E+01 0.286E+01 0.652E-05 0.154E-04 -.340E-04
-.340E+02 -.379E+02 -.168E+02 0.359E+02 0.399E+02 0.185E+02 -.187E+01 -.194E+01 -.171E+01 -.495E-04 0.997E-05 0.823E-05
0.233E+02 0.802E+01 0.949E+01 -.258E+02 -.119E+02 -.101E+02 0.264E+01 0.411E+01 0.667E+00 0.759E-04 0.116E-04 0.348E-04
-----------------------------------------------------------------------------------------------
-.195E+01 -.775E+01 -.875E+01 -.711E-14 0.142E-13 0.320E-13 0.193E+01 0.774E+01 0.874E+01 -.153E-03 0.428E-03 -.912E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72399 2.25152 4.93330 -0.091197 0.005049 0.055827
5.93156 4.56671 4.18936 -0.031717 -0.101556 0.058786
3.13071 3.49154 6.75914 0.022787 0.022038 -0.065891
3.73928 5.70306 5.33122 0.001751 -0.035746 -0.046572
3.30921 2.18650 5.76715 0.029145 0.017868 -0.013783
6.13891 2.96894 4.51734 0.036615 0.005201 -0.000805
3.00575 5.13430 6.68363 -0.055754 -0.043688 0.075003
5.11806 5.96264 4.47715 -0.000749 -0.027239 0.004336
3.31685 0.96851 6.61577 0.017807 0.023660 0.041563
2.19706 2.15118 4.77783 -0.001056 0.012789 -0.009759
6.63241 2.30389 3.28459 0.009278 0.021756 0.001685
7.10410 2.83014 5.64722 -0.025231 0.019517 -0.034071
1.57612 5.53354 6.58763 0.005400 -0.037225 0.039612
3.66414 5.68361 7.90229 -0.017368 -0.011579 -0.031579
3.10592 9.11423 4.75119 -0.166255 -0.264900 -0.048106
4.71689 6.52887 3.16859 0.021368 0.071987 -0.041758
5.99051 6.86624 5.26914 0.080293 0.065745 -0.017234
2.69939 8.47976 4.64803 0.164882 0.256324 0.032744
-----------------------------------------------------------------------------------
total drift: -0.014355 -0.015119 -0.002392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3438221719 eV
energy without entropy= -91.3588347682 energy(sigma->0) = -91.34882637
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.217
2 1.235 2.976 0.005 4.216
3 1.238 2.966 0.005 4.209
4 1.235 2.978 0.005 4.218
5 0.672 0.954 0.304 1.930
6 0.671 0.953 0.308 1.932
7 0.673 0.956 0.305 1.934
8 0.673 0.958 0.309 1.940
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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.155 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 153.228
User time (sec): 152.436
System time (sec): 0.792
Elapsed time (sec): 153.412
Maximum memory used (kb): 888592.
Average memory used (kb): N/A
Minor page faults: 162259
Major page faults: 0
Voluntary context switches: 2079