./iterations/neb0_image06_iter221_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 06:48:41
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 0.475 0.228 0.487- 6 1.64 5 1.64
2 0.575 0.478 0.476- 6 1.63 8 1.63
3 0.296 0.352 0.652- 7 1.64 5 1.65
4 0.330 0.577 0.504- 7 1.66 8 1.72
5 0.331 0.217 0.565- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.320 0.460- 12 1.48 11 1.48 2 1.63 1 1.64
7 0.285 0.516 0.652- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.489 0.613 0.448- 16 1.48 17 1.51 2 1.63 4 1.72
9 0.335 0.106 0.663- 5 1.48
10 0.225 0.196 0.463- 5 1.49
11 0.653 0.297 0.320- 6 1.48
12 0.713 0.293 0.561- 6 1.48
13 0.146 0.546 0.697- 7 1.49
14 0.382 0.576 0.745- 7 1.48
15 0.389 0.811 0.526- 18 0.76
16 0.470 0.651 0.306- 8 1.48
17 0.588 0.714 0.500- 8 1.51
18 0.322 0.781 0.505- 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)
0.475129800 0.228276840 0.487122520
0.574832600 0.477981970 0.475911670
0.296217140 0.352390340 0.651894270
0.329807420 0.576771790 0.503884370
0.330764880 0.216967630 0.564965440
0.608025750 0.319690200 0.459857000
0.284684720 0.516212780 0.652105350
0.488550390 0.613177190 0.447640810
0.334873680 0.105897970 0.662795040
0.225237150 0.195531660 0.462626660
0.652618500 0.297161070 0.320314730
0.712580420 0.292713060 0.561203170
0.145520460 0.545911030 0.697178770
0.382268650 0.576472270 0.745483880
0.388939410 0.811105190 0.526467810
0.469710810 0.651156260 0.306048820
0.588372820 0.714127070 0.500311380
0.321951330 0.780973600 0.505246420
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)
0.47512980 0.22827684 0.48712252
0.57483260 0.47798197 0.47591167
0.29621714 0.35239034 0.65189427
0.32980742 0.57677179 0.50388437
0.33076488 0.21696763 0.56496544
0.60802575 0.31969020 0.45985700
0.28468472 0.51621278 0.65210535
0.48855039 0.61317719 0.44764081
0.33487368 0.10589797 0.66279504
0.22523715 0.19553166 0.46262666
0.65261850 0.29716107 0.32031473
0.71258042 0.29271306 0.56120317
0.14552046 0.54591103 0.69717877
0.38226865 0.57647227 0.74548388
0.38893941 0.81110519 0.52646781
0.46971081 0.65115626 0.30604882
0.58837282 0.71412707 0.50031138
0.32195133 0.78097360 0.50524642
position of ions in cartesian coordinates (Angst):
4.75129800 2.28276840 4.87122520
5.74832600 4.77981970 4.75911670
2.96217140 3.52390340 6.51894270
3.29807420 5.76771790 5.03884370
3.30764880 2.16967630 5.64965440
6.08025750 3.19690200 4.59857000
2.84684720 5.16212780 6.52105350
4.88550390 6.13177190 4.47640810
3.34873680 1.05897970 6.62795040
2.25237150 1.95531660 4.62626660
6.52618500 2.97161070 3.20314730
7.12580420 2.92713060 5.61203170
1.45520460 5.45911030 6.97178770
3.82268650 5.76472270 7.45483880
3.88939410 8.11105190 5.26467810
4.69710810 6.51156260 3.06048820
5.88372820 7.14127070 5.00311380
3.21951330 7.80973600 5.05246420
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4063 (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 : 640
total energy-change (2. order) : 0.3707803E+03 (-0.1435127E+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 = 1149.04955344
-Hartree energ DENC = -2940.50546673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43671639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00660832
eigenvalues EBANDS = -270.91875931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.78025346 eV
energy without entropy = 370.78686178 energy(sigma->0) = 370.78245624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3671338E+03 (-0.3550994E+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 = 1149.04955344
-Hartree energ DENC = -2940.50546673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43671639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146889
eigenvalues EBANDS = -638.06059615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64649383 eV
energy without entropy = 3.64502495 energy(sigma->0) = 3.64600421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9919230E+02 (-0.9884608E+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 = 1149.04955344
-Hartree energ DENC = -2940.50546673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43671639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01840680
eigenvalues EBANDS = -737.26983536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54580746 eV
energy without entropy = -95.56421426 energy(sigma->0) = -95.55194306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4776069E+01 (-0.4761631E+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 = 1149.04955344
-Hartree energ DENC = -2940.50546673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43671639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02612708
eigenvalues EBANDS = -742.05362496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32187678 eV
energy without entropy = -100.34800386 energy(sigma->0) = -100.33058580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9897109E-01 (-0.9892202E-01)
number of electron 49.9999876 magnetization
augmentation part 2.6887776 magnetization
Broyden mixing:
rms(total) = 0.22563E+01 rms(broyden)= 0.22554E+01
rms(prec ) = 0.27583E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -2940.50546673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43671639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02572453
eigenvalues EBANDS = -742.15219349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42084786 eV
energy without entropy = -100.44657239 energy(sigma->0) = -100.42942271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8573592E+01 (-0.3033953E+01)
number of electron 49.9999894 magnetization
augmentation part 2.1221048 magnetization
Broyden mixing:
rms(total) = 0.11818E+01 rms(broyden)= 0.11815E+01
rms(prec ) = 0.13137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3041.88176319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15703870
PAW double counting = 3137.26536127 -3075.62903688
entropy T*S EENTRO = 0.01881617
eigenvalues EBANDS = -637.46237670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.84725598 eV
energy without entropy = -91.86607215 energy(sigma->0) = -91.85352804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8369257E+00 (-0.1760793E+00)
number of electron 49.9999896 magnetization
augmentation part 2.0321932 magnetization
Broyden mixing:
rms(total) = 0.48111E+00 rms(broyden)= 0.48104E+00
rms(prec ) = 0.58630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.1224 1.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3068.61394135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28251466
PAW double counting = 4829.39942993 -4767.88284439
entropy T*S EENTRO = 0.01652100
eigenvalues EBANDS = -611.89671476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01033027 eV
energy without entropy = -91.02685126 energy(sigma->0) = -91.01583727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778794E+00 (-0.5642944E-01)
number of electron 49.9999896 magnetization
augmentation part 2.0549207 magnetization
Broyden mixing:
rms(total) = 0.16595E+00 rms(broyden)= 0.16593E+00
rms(prec ) = 0.22702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1829 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3084.08397571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52250729
PAW double counting = 5564.69073996 -5503.17255002
entropy T*S EENTRO = 0.01488935
eigenvalues EBANDS = -597.28876643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63245091 eV
energy without entropy = -90.64734026 energy(sigma->0) = -90.63741403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8860671E-01 (-0.1288440E-01)
number of electron 49.9999896 magnetization
augmentation part 2.0556279 magnetization
Broyden mixing:
rms(total) = 0.42839E-01 rms(broyden)= 0.42817E-01
rms(prec ) = 0.87294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
2.3805 1.0889 1.0889 1.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3100.44551429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53056268
PAW double counting = 5862.94462758 -5801.48308489
entropy T*S EENTRO = 0.01458840
eigenvalues EBANDS = -581.78972833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54384420 eV
energy without entropy = -90.55843260 energy(sigma->0) = -90.54870700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1010855E-01 (-0.3570152E-02)
number of electron 49.9999896 magnetization
augmentation part 2.0471304 magnetization
Broyden mixing:
rms(total) = 0.28505E-01 rms(broyden)= 0.28496E-01
rms(prec ) = 0.54633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
2.5058 2.5058 0.9574 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3109.33285922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87867323
PAW double counting = 5881.83115174 -5820.38060806
entropy T*S EENTRO = 0.01480301
eigenvalues EBANDS = -573.22960099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53373565 eV
energy without entropy = -90.54853866 energy(sigma->0) = -90.53866998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4127022E-02 (-0.9713383E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0530295 magnetization
Broyden mixing:
rms(total) = 0.15163E-01 rms(broyden)= 0.15156E-01
rms(prec ) = 0.31056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
2.6965 1.9246 1.5806 0.9862 1.1698 1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3112.16839362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84938715
PAW double counting = 5802.00411028 -5740.51165347
entropy T*S EENTRO = 0.01490616
eigenvalues EBANDS = -570.41092381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53786267 eV
energy without entropy = -90.55276883 energy(sigma->0) = -90.54283139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2502967E-02 (-0.2795657E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0504512 magnetization
Broyden mixing:
rms(total) = 0.82134E-02 rms(broyden)= 0.82105E-02
rms(prec ) = 0.19883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
3.3577 2.4600 1.9911 1.1182 1.1182 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3114.85565812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95329025
PAW double counting = 5828.23130342 -5766.74297201
entropy T*S EENTRO = 0.01483793
eigenvalues EBANDS = -567.82587175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54036564 eV
energy without entropy = -90.55520357 energy(sigma->0) = -90.54531161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3912609E-02 (-0.1705230E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0517282 magnetization
Broyden mixing:
rms(total) = 0.69531E-02 rms(broyden)= 0.69515E-02
rms(prec ) = 0.11932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
3.5583 2.3959 2.3959 0.9387 1.1243 1.1243 1.1339 1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3116.46770015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94492906
PAW double counting = 5811.11044850 -5749.60924127
entropy T*S EENTRO = 0.01483998
eigenvalues EBANDS = -566.22225900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54427825 eV
energy without entropy = -90.55911822 energy(sigma->0) = -90.54922490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3402729E-02 (-0.1048865E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0507944 magnetization
Broyden mixing:
rms(total) = 0.38953E-02 rms(broyden)= 0.38917E-02
rms(prec ) = 0.69274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8585
5.2397 2.6717 2.2189 1.3663 0.9192 1.0991 1.0991 1.0563 1.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3117.32595733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96224756
PAW double counting = 5820.01168754 -5758.51480728
entropy T*S EENTRO = 0.01492086
eigenvalues EBANDS = -565.38047696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54768097 eV
energy without entropy = -90.56260183 energy(sigma->0) = -90.55265459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1835875E-02 (-0.2944850E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0502163 magnetization
Broyden mixing:
rms(total) = 0.37139E-02 rms(broyden)= 0.37131E-02
rms(prec ) = 0.54294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
5.9460 2.7479 2.3315 1.8573 0.9581 0.9581 1.1064 1.1064 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3117.61128209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96362799
PAW double counting = 5822.82744376 -5761.33165260
entropy T*S EENTRO = 0.01489770
eigenvalues EBANDS = -565.09725625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54951685 eV
energy without entropy = -90.56441455 energy(sigma->0) = -90.55448275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1591883E-02 (-0.3714705E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0504543 magnetization
Broyden mixing:
rms(total) = 0.18319E-02 rms(broyden)= 0.18295E-02
rms(prec ) = 0.28046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0182
6.8211 3.2472 2.5861 1.9860 1.2951 1.1381 1.1381 0.9582 0.9041 1.0631
1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3117.64636665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95854934
PAW double counting = 5821.47132032 -5759.97508344
entropy T*S EENTRO = 0.01486159
eigenvalues EBANDS = -565.05909454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55110873 eV
energy without entropy = -90.56597033 energy(sigma->0) = -90.55606260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7226918E-03 (-0.1092255E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0509125 magnetization
Broyden mixing:
rms(total) = 0.12969E-02 rms(broyden)= 0.12961E-02
rms(prec ) = 0.16702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
7.1720 3.5228 2.5694 2.0926 1.5621 1.1316 1.1316 0.9239 0.9909 0.9909
1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3117.54928874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95245358
PAW double counting = 5820.16095573 -5758.66386826
entropy T*S EENTRO = 0.01486533
eigenvalues EBANDS = -565.15165370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55183142 eV
energy without entropy = -90.56669675 energy(sigma->0) = -90.55678653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2201959E-03 (-0.2106529E-05)
number of electron 49.9999896 magnetization
augmentation part 2.0509062 magnetization
Broyden mixing:
rms(total) = 0.85681E-03 rms(broyden)= 0.85674E-03
rms(prec ) = 0.11096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1055
7.5344 4.2830 2.6499 2.5921 1.8166 1.0628 1.0628 1.1583 1.1583 1.0952
1.0952 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3117.52345791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95124448
PAW double counting = 5819.89554261 -5758.39835477
entropy T*S EENTRO = 0.01486213
eigenvalues EBANDS = -565.17659281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55205162 eV
energy without entropy = -90.56691375 energy(sigma->0) = -90.55700566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1361200E-03 (-0.2398779E-05)
number of electron 49.9999896 magnetization
augmentation part 2.0507296 magnetization
Broyden mixing:
rms(total) = 0.21070E-03 rms(broyden)= 0.21011E-03
rms(prec ) = 0.31178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1007
7.6661 4.4975 2.5709 2.5709 1.8918 1.8918 1.0517 1.0517 1.1480 1.1480
1.0414 1.0414 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3117.52001334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95148704
PAW double counting = 5820.39334110 -5758.89639307
entropy T*S EENTRO = 0.01486899
eigenvalues EBANDS = -565.18018309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55218774 eV
energy without entropy = -90.56705673 energy(sigma->0) = -90.55714407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2696033E-04 (-0.6307552E-06)
number of electron 49.9999896 magnetization
augmentation part 2.0507224 magnetization
Broyden mixing:
rms(total) = 0.37902E-03 rms(broyden)= 0.37886E-03
rms(prec ) = 0.46846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0873
7.8373 4.7555 2.6502 2.6502 2.3524 1.7809 1.0683 1.0683 1.1532 1.1532
1.0706 1.0706 0.9194 0.9194 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3117.52806463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95193318
PAW double counting = 5820.74308945 -5759.24622996
entropy T*S EENTRO = 0.01486978
eigenvalues EBANDS = -565.17251716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55221470 eV
energy without entropy = -90.56708448 energy(sigma->0) = -90.55717129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.9622862E-05 (-0.1389434E-06)
number of electron 49.9999896 magnetization
augmentation part 2.0507224 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.04955344
-Hartree energ DENC = -3117.52994402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95204722
PAW double counting = 5820.57386656 -5759.07701476
entropy T*S EENTRO = 0.01486801
eigenvalues EBANDS = -565.17075197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55222432 eV
energy without entropy = -90.56709233 energy(sigma->0) = -90.55718033
--------------------------------------------------------------------------------------------------------
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 -79.7324 2 -79.7151 3 -79.6592 4 -79.5163 5 -93.1192
6 -93.0666 7 -93.1242 8 -93.3284 9 -39.6552 10 -39.6351
11 -39.6648 12 -39.6589 13 -39.8061 14 -39.6222 15 -40.6302
16 -39.7665 17 -39.6447 18 -40.7624
E-fermi : -5.6865 XC(G=0): -2.5613 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3088 2.00000
2 -23.7884 2.00000
3 -23.6849 2.00000
4 -23.1328 2.00000
5 -14.2334 2.00000
6 -13.1951 2.00000
7 -12.8257 2.00000
8 -11.0666 2.00000
9 -10.6436 2.00000
10 -9.7903 2.00000
11 -9.5805 2.00000
12 -9.2922 2.00000
13 -9.1912 2.00000
14 -8.8614 2.00000
15 -8.6855 2.00000
16 -8.3840 2.00000
17 -8.1705 2.00000
18 -7.5402 2.00000
19 -7.4072 2.00000
20 -7.1722 2.00000
21 -6.9870 2.00000
22 -6.4598 2.00000
23 -6.1965 2.00184
24 -6.1284 2.00768
25 -5.8433 1.97175
26 0.0922 0.00000
27 0.2278 0.00000
28 0.4512 0.00000
29 0.5759 0.00000
30 0.7832 0.00000
31 1.2089 0.00000
32 1.3724 0.00000
33 1.4827 0.00000
34 1.5825 0.00000
35 1.6269 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3092 2.00000
2 -23.7888 2.00000
3 -23.6853 2.00000
4 -23.1333 2.00000
5 -14.2335 2.00000
6 -13.1954 2.00000
7 -12.8261 2.00000
8 -11.0672 2.00000
9 -10.6434 2.00000
10 -9.7891 2.00000
11 -9.5811 2.00000
12 -9.2948 2.00000
13 -9.1928 2.00000
14 -8.8614 2.00000
15 -8.6857 2.00000
16 -8.3840 2.00000
17 -8.1701 2.00000
18 -7.5410 2.00000
19 -7.4081 2.00000
20 -7.1736 2.00000
21 -6.9875 2.00000
22 -6.4609 2.00000
23 -6.1974 2.00181
24 -6.1276 2.00778
25 -5.8478 1.98349
26 0.1146 0.00000
27 0.3393 0.00000
28 0.4255 0.00000
29 0.7143 0.00000
30 0.7548 0.00000
31 1.0494 0.00000
32 1.3530 0.00000
33 1.4151 0.00000
34 1.5396 0.00000
35 1.7012 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3093 2.00000
2 -23.7888 2.00000
3 -23.6853 2.00000
4 -23.1332 2.00000
5 -14.2319 2.00000
6 -13.1967 2.00000
7 -12.8306 2.00000
8 -11.0575 2.00000
9 -10.6203 2.00000
10 -9.8478 2.00000
11 -9.5873 2.00000
12 -9.2982 2.00000
13 -9.1873 2.00000
14 -8.8433 2.00000
15 -8.6892 2.00000
16 -8.3291 2.00000
17 -8.1934 2.00000
18 -7.5409 2.00000
19 -7.4087 2.00000
20 -7.1708 2.00000
21 -6.9782 2.00000
22 -6.4861 2.00000
23 -6.1936 2.00197
24 -6.1281 2.00772
25 -5.8531 1.99604
26 0.2212 0.00000
27 0.2854 0.00000
28 0.4406 0.00000
29 0.5119 0.00000
30 0.9290 0.00000
31 1.1016 0.00000
32 1.1943 0.00000
33 1.4991 0.00000
34 1.6362 0.00000
35 1.7879 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3093 2.00000
2 -23.7888 2.00000
3 -23.6854 2.00000
4 -23.1332 2.00000
5 -14.2335 2.00000
6 -13.1954 2.00000
7 -12.8261 2.00000
8 -11.0672 2.00000
9 -10.6439 2.00000
10 -9.7906 2.00000
11 -9.5812 2.00000
12 -9.2926 2.00000
13 -9.1917 2.00000
14 -8.8613 2.00000
15 -8.6860 2.00000
16 -8.3847 2.00000
17 -8.1710 2.00000
18 -7.5411 2.00000
19 -7.4077 2.00000
20 -7.1725 2.00000
21 -6.9873 2.00000
22 -6.4611 2.00000
23 -6.1985 2.00176
24 -6.1279 2.00774
25 -5.8453 1.97694
26 0.1589 0.00000
27 0.2704 0.00000
28 0.5629 0.00000
29 0.6131 0.00000
30 0.7050 0.00000
31 0.8318 0.00000
32 1.2992 0.00000
33 1.5002 0.00000
34 1.6832 0.00000
35 1.7210 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3092 2.00000
2 -23.7888 2.00000
3 -23.6853 2.00000
4 -23.1332 2.00000
5 -14.2318 2.00000
6 -13.1966 2.00000
7 -12.8308 2.00000
8 -11.0574 2.00000
9 -10.6196 2.00000
10 -9.8462 2.00000
11 -9.5875 2.00000
12 -9.3001 2.00000
13 -9.1887 2.00000
14 -8.8429 2.00000
15 -8.6891 2.00000
16 -8.3289 2.00000
17 -8.1923 2.00000
18 -7.5407 2.00000
19 -7.4090 2.00000
20 -7.1711 2.00000
21 -6.9781 2.00000
22 -6.4860 2.00000
23 -6.1938 2.00196
24 -6.1267 2.00793
25 -5.8568 2.00420
26 0.2245 0.00000
27 0.3655 0.00000
28 0.5177 0.00000
29 0.5926 0.00000
30 0.9541 0.00000
31 1.0613 0.00000
32 1.1955 0.00000
33 1.3938 0.00000
34 1.5273 0.00000
35 1.6677 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3092 2.00000
2 -23.7889 2.00000
3 -23.6854 2.00000
4 -23.1331 2.00000
5 -14.2319 2.00000
6 -13.1966 2.00000
7 -12.8306 2.00000
8 -11.0574 2.00000
9 -10.6203 2.00000
10 -9.8477 2.00000
11 -9.5875 2.00000
12 -9.2981 2.00000
13 -9.1874 2.00000
14 -8.8429 2.00000
15 -8.6894 2.00000
16 -8.3293 2.00000
17 -8.1934 2.00000
18 -7.5408 2.00000
19 -7.4086 2.00000
20 -7.1702 2.00000
21 -6.9779 2.00000
22 -6.4865 2.00000
23 -6.1950 2.00191
24 -6.1269 2.00788
25 -5.8539 1.99794
26 0.2616 0.00000
27 0.2977 0.00000
28 0.4624 0.00000
29 0.6238 0.00000
30 0.9078 0.00000
31 1.0172 0.00000
32 1.2435 0.00000
33 1.3613 0.00000
34 1.5974 0.00000
35 1.6595 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3093 2.00000
2 -23.7888 2.00000
3 -23.6853 2.00000
4 -23.1332 2.00000
5 -14.2335 2.00000
6 -13.1954 2.00000
7 -12.8261 2.00000
8 -11.0670 2.00000
9 -10.6433 2.00000
10 -9.7890 2.00000
11 -9.5813 2.00000
12 -9.2948 2.00000
13 -9.1928 2.00000
14 -8.8611 2.00000
15 -8.6857 2.00000
16 -8.3841 2.00000
17 -8.1702 2.00000
18 -7.5410 2.00000
19 -7.4078 2.00000
20 -7.1730 2.00000
21 -6.9874 2.00000
22 -6.4609 2.00000
23 -6.1985 2.00176
24 -6.1262 2.00799
25 -5.8491 1.98655
26 0.1192 0.00000
27 0.3379 0.00000
28 0.5203 0.00000
29 0.7662 0.00000
30 0.9029 0.00000
31 0.9367 0.00000
32 1.2086 0.00000
33 1.3938 0.00000
34 1.4171 0.00000
35 1.7186 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3088 2.00000
2 -23.7884 2.00000
3 -23.6849 2.00000
4 -23.1329 2.00000
5 -14.2318 2.00000
6 -13.1964 2.00000
7 -12.8306 2.00000
8 -11.0570 2.00000
9 -10.6193 2.00000
10 -9.8459 2.00000
11 -9.5874 2.00000
12 -9.2997 2.00000
13 -9.1886 2.00000
14 -8.8420 2.00000
15 -8.6888 2.00000
16 -8.3284 2.00000
17 -8.1919 2.00000
18 -7.5402 2.00000
19 -7.4082 2.00000
20 -7.1700 2.00000
21 -6.9775 2.00000
22 -6.4855 2.00000
23 -6.1944 2.00194
24 -6.1248 2.00820
25 -5.8573 2.00521
26 0.2083 0.00000
27 0.3630 0.00000
28 0.5890 0.00000
29 0.6403 0.00000
30 1.0474 0.00000
31 1.1902 0.00000
32 1.2495 0.00000
33 1.2961 0.00000
34 1.4178 0.00000
35 1.6309 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.038 -0.024 0.004 0.048 0.031 -0.005
-16.771 20.579 0.048 0.031 -0.005 -0.061 -0.039 0.006
-0.038 0.048 -10.260 0.010 -0.047 12.676 -0.013 0.062
-0.024 0.031 0.010 -10.250 0.052 -0.013 12.662 -0.069
0.004 -0.005 -0.047 0.052 -10.361 0.062 -0.069 12.810
0.048 -0.061 12.676 -0.013 0.062 -15.580 0.018 -0.084
0.031 -0.039 -0.013 12.662 -0.069 0.018 -15.560 0.093
-0.005 0.006 0.062 -0.069 12.810 -0.084 0.093 -15.760
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.137 0.082 -0.014 0.055 0.033 -0.006
0.577 0.141 0.124 0.079 -0.014 0.025 0.015 -0.003
0.137 0.124 2.278 -0.027 0.097 0.285 -0.015 0.064
0.082 0.079 -0.027 2.273 -0.098 -0.015 0.274 -0.070
-0.014 -0.014 0.097 -0.098 2.481 0.064 -0.070 0.424
0.055 0.025 0.285 -0.015 0.064 0.040 -0.005 0.018
0.033 0.015 -0.015 0.274 -0.070 -0.005 0.038 -0.020
-0.006 -0.003 0.064 -0.070 0.424 0.018 -0.020 0.080
------------------------ 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 409.53921 1299.61624 -560.10804 -56.76542 -85.28037 -587.90280
Hartree 1050.36658 1732.47573 334.68093 -45.66930 -60.01704 -391.47644
E(xc) -204.35657 -203.91118 -205.08914 -0.04894 0.04115 -0.45087
Local -2032.40793 -3591.16186 -369.12722 102.13932 145.32993 964.26822
n-local 15.52538 14.24110 15.19536 1.43712 -1.46096 0.31672
augment 7.22434 6.98171 8.01118 -0.16370 0.14904 0.49943
Kinetic 740.80198 735.62687 766.24605 -3.23122 1.83476 16.02271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7739580 1.4016766 -2.6578287 -2.3021307 0.5965159 1.2769586
in kB -9.2509047 2.2457345 -4.2583130 -3.6884217 0.9557242 2.0459141
external PRESSURE = -3.7544944 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.190E+03 0.772E+02 0.484E+02 -.205E+03 -.871E+02 -.168E+01 0.154E+02 0.100E+02 0.128E-03 -.576E-03 -.161E-03
-.184E+03 -.649E+02 0.209E+02 0.195E+03 0.702E+02 -.114E+02 -.116E+02 -.531E+01 -.966E+01 -.133E-03 0.591E-03 0.851E-04
0.119E+03 0.692E+02 -.173E+03 -.123E+03 -.752E+02 0.190E+03 0.481E+01 0.590E+01 -.169E+02 -.340E-03 0.711E-04 0.990E-03
0.149E+03 -.118E+03 0.938E+02 -.166E+03 0.122E+03 -.113E+03 0.177E+02 -.475E+01 0.187E+02 0.120E-02 0.201E-03 0.750E-03
0.101E+03 0.153E+03 -.848E+01 -.103E+03 -.156E+03 0.862E+01 0.244E+01 0.289E+01 -.348E-01 0.946E-04 0.610E-03 0.538E-03
-.171E+03 0.805E+02 0.547E+02 0.174E+03 -.804E+02 -.555E+02 -.274E+01 -.133E+00 0.709E+00 -.323E-03 0.267E-04 0.906E-04
0.986E+02 -.911E+02 -.140E+03 -.976E+02 0.930E+02 0.143E+03 -.661E+00 -.201E+01 -.321E+01 -.617E-04 -.134E-02 0.126E-02
-.532E+02 -.156E+03 0.824E+02 0.578E+02 0.157E+03 -.865E+02 -.519E+01 -.130E+01 0.420E+01 0.107E-02 0.121E-03 -.188E-03
0.757E+01 0.406E+02 -.320E+02 -.743E+01 -.431E+02 0.342E+02 -.722E-01 0.241E+01 -.215E+01 -.478E-05 -.126E-04 0.343E-04
0.410E+02 0.216E+02 0.306E+02 -.433E+02 -.220E+02 -.328E+02 0.227E+01 0.463E+00 0.219E+01 0.206E-04 -.175E-04 0.325E-04
-.279E+02 0.145E+02 0.472E+02 0.290E+02 -.151E+02 -.503E+02 -.957E+00 0.455E+00 0.303E+01 0.731E-05 -.277E-04 -.371E-04
-.451E+02 0.161E+02 -.257E+02 0.474E+02 -.168E+02 0.280E+02 -.228E+01 0.534E+00 -.222E+01 -.146E-04 0.963E-05 0.164E-04
0.460E+02 -.166E+02 -.245E+02 -.489E+02 0.173E+02 0.252E+02 0.294E+01 -.573E+00 -.104E+01 0.386E-04 -.647E-04 0.118E-03
-.166E+02 -.254E+02 -.489E+02 0.188E+02 0.267E+02 0.513E+02 -.211E+01 -.133E+01 -.200E+01 -.153E-04 -.192E-04 0.639E-04
-.130E+02 -.348E+02 -.864E+01 0.168E+02 0.373E+02 0.100E+02 -.420E+01 -.202E+01 -.144E+01 0.352E-04 0.853E-04 0.133E-04
-.144E+01 -.229E+02 0.512E+02 0.903E+00 0.236E+02 -.545E+02 0.386E+00 -.887E+00 0.309E+01 0.766E-04 0.616E-04 -.109E-04
-.351E+02 -.388E+02 -.748E+01 0.365E+02 0.407E+02 0.878E+01 -.213E+01 -.192E+01 -.930E+00 -.109E-03 -.934E-05 -.364E-04
0.310E+02 -.268E+02 0.753E+01 -.351E+02 0.255E+02 -.874E+01 0.441E+01 0.195E+01 0.131E+01 0.126E-03 0.221E-03 0.479E-04
-----------------------------------------------------------------------------------------------
-.136E+01 -.978E+01 -.371E+01 0.142E-12 -.568E-13 0.746E-13 0.135E+01 0.978E+01 0.370E+01 0.179E-02 -.658E-04 0.360E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75130 2.28277 4.87123 -0.141658 -0.145866 0.088870
5.74833 4.77982 4.75912 0.061439 0.006119 -0.122618
2.96217 3.52390 6.51894 0.066319 -0.066981 -0.039489
3.29807 5.76772 5.03884 0.881461 -0.132674 -0.100334
3.30765 2.16968 5.64965 -0.081999 0.104743 0.101067
6.08026 3.19690 4.59857 0.140305 -0.077099 -0.085127
2.84685 5.16213 6.52105 0.281257 -0.113082 -0.116096
4.88550 6.13177 4.47641 -0.616467 -0.134019 0.174992
3.34874 1.05898 6.62795 0.071903 -0.113179 0.018097
2.25237 1.95532 4.62627 -0.011139 -0.002210 -0.055266
6.52619 2.97161 3.20315 0.067336 -0.172464 -0.059097
7.12580 2.92713 5.61203 0.083933 -0.211003 0.024442
1.45520 5.45911 6.97179 0.056976 0.176936 -0.375898
3.82269 5.76472 7.45484 0.102229 -0.065029 0.353081
3.88939 8.11105 5.26468 -0.387782 0.510757 -0.078862
4.69711 6.51156 3.06049 -0.155173 -0.179747 -0.195555
5.88373 7.14127 5.00311 -0.763604 -0.005446 0.371391
3.21951 7.80974 5.05246 0.344664 0.620244 0.096402
-----------------------------------------------------------------------------------
total drift: -0.014511 -0.005811 -0.003348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5522243232 eV
energy without entropy= -90.5670923349 energy(sigma->0) = -90.55718033
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.236 2.992 0.005 4.232
3 1.236 2.974 0.005 4.215
4 1.245 2.929 0.006 4.180
5 0.672 0.955 0.306 1.934
6 0.674 0.970 0.320 1.964
7 0.673 0.956 0.299 1.929
8 0.671 0.927 0.282 1.879
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.149 0.001 0.000 0.149
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.69 1.23 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 153.726
User time (sec): 152.922
System time (sec): 0.804
Elapsed time (sec): 153.879
Maximum memory used (kb): 891972.
Average memory used (kb): N/A
Minor page faults: 141099
Major page faults: 0
Voluntary context switches: 2361