iterations/neb0_image09_iter238_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 07:36:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.404- 8 1.64 6 1.64
3 0.323 0.350 0.676- 7 1.65 5 1.65
4 0.375 0.579 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.297 0.556- 6 1.49
13 0.156 0.543 0.659- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.316 0.914 0.432- 18 0.75
16 0.475 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.280 0.858 0.468- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472367590 0.215107790 0.494061930
0.570177140 0.451334300 0.404450700
0.322542690 0.349546590 0.675923940
0.375462290 0.579385060 0.542934300
0.333364460 0.214989430 0.581677920
0.606447260 0.296213660 0.445341770
0.300414450 0.512632910 0.672684370
0.511674860 0.596999230 0.452469950
0.334257960 0.096858510 0.671561110
0.218917210 0.211083400 0.486335930
0.659049360 0.228532920 0.324354000
0.705729170 0.296881600 0.556445930
0.155586690 0.543286040 0.659419740
0.358066480 0.567330540 0.798367020
0.316004520 0.914319840 0.432362680
0.474725920 0.673265450 0.330788140
0.614835270 0.666667610 0.534212790
0.280462810 0.858083050 0.467665410
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)
0.47236759 0.21510779 0.49406193
0.57017714 0.45133430 0.40445070
0.32254269 0.34954659 0.67592394
0.37546229 0.57938506 0.54293430
0.33336446 0.21498943 0.58167792
0.60644726 0.29621366 0.44534177
0.30041445 0.51263291 0.67268437
0.51167486 0.59699923 0.45246995
0.33425796 0.09685851 0.67156111
0.21891721 0.21108340 0.48633593
0.65904936 0.22853292 0.32435400
0.70572917 0.29688160 0.55644593
0.15558669 0.54328604 0.65941974
0.35806648 0.56733054 0.79836702
0.31600452 0.91431984 0.43236268
0.47472592 0.67326545 0.33078814
0.61483527 0.66666761 0.53421279
0.28046281 0.85808305 0.46766541
position of ions in cartesian coordinates (Angst):
4.72367590 2.15107790 4.94061930
5.70177140 4.51334300 4.04450700
3.22542690 3.49546590 6.75923940
3.75462290 5.79385060 5.42934300
3.33364460 2.14989430 5.81677920
6.06447260 2.96213660 4.45341770
3.00414450 5.12632910 6.72684370
5.11674860 5.96999230 4.52469950
3.34257960 0.96858510 6.71561110
2.18917210 2.11083400 4.86335930
6.59049360 2.28532920 3.24354000
7.05729170 2.96881600 5.56445930
1.55586690 5.43286040 6.59419740
3.58066480 5.67330540 7.98367020
3.16004520 9.14319840 4.32362680
4.74725920 6.73265450 3.30788140
6.14835270 6.66667610 5.34212790
2.80462810 8.58083050 4.67665410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4066 (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) : 0.3741482E+03 (-0.1428177E+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 = 1067.29564680
-Hartree energ DENC = -2858.59878937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05569084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02025759
eigenvalues EBANDS = -267.34946558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.14815826 eV
energy without entropy = 374.12790067 energy(sigma->0) = 374.14140573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708342E+03 (-0.3582193E+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 = 1067.29564680
-Hartree energ DENC = -2858.59878937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05569084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146555
eigenvalues EBANDS = -638.16488155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31395025 eV
energy without entropy = 3.31248470 energy(sigma->0) = 3.31346173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000578E+03 (-0.9972853E+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 = 1067.29564680
-Hartree energ DENC = -2858.59878937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05569084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440918
eigenvalues EBANDS = -738.23561642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74384099 eV
energy without entropy = -96.75825017 energy(sigma->0) = -96.74864405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4530163E+01 (-0.4519552E+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 = 1067.29564680
-Hartree energ DENC = -2858.59878937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05569084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01782403
eigenvalues EBANDS = -742.76919426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27400398 eV
energy without entropy = -101.29182801 energy(sigma->0) = -101.27994532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8878188E-01 (-0.8874213E-01)
number of electron 49.9999910 magnetization
augmentation part 2.7020114 magnetization
Broyden mixing:
rms(total) = 0.22715E+01 rms(broyden)= 0.22706E+01
rms(prec ) = 0.27750E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -2858.59878937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05569084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01747272
eigenvalues EBANDS = -742.85762483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36278586 eV
energy without entropy = -101.38025858 energy(sigma->0) = -101.36861010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8680785E+01 (-0.3098399E+01)
number of electron 49.9999921 magnetization
augmentation part 2.1328678 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -2960.66596444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90250366
PAW double counting = 3158.39470098 -3096.79023414
entropy T*S EENTRO = 0.01775290
eigenvalues EBANDS = -637.47155799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68200104 eV
energy without entropy = -92.69975394 energy(sigma->0) = -92.68791867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8706423E+00 (-0.1718007E+00)
number of electron 49.9999923 magnetization
augmentation part 2.0472148 magnetization
Broyden mixing:
rms(total) = 0.47955E+00 rms(broyden)= 0.47949E+00
rms(prec ) = 0.58315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1135 1.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -2987.04054638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08755680
PAW double counting = 4876.94922766 -4815.47040557
entropy T*S EENTRO = 0.01552138
eigenvalues EBANDS = -612.28351063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81135874 eV
energy without entropy = -91.82688012 energy(sigma->0) = -91.81653253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3760457E+00 (-0.5447369E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0659116 magnetization
Broyden mixing:
rms(total) = 0.16232E+00 rms(broyden)= 0.16231E+00
rms(prec ) = 0.22106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1944 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3002.65826843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39548930
PAW double counting = 5650.06615448 -5588.60042196
entropy T*S EENTRO = 0.01414513
eigenvalues EBANDS = -597.58320957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43531306 eV
energy without entropy = -91.44945818 energy(sigma->0) = -91.44002810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8071025E-01 (-0.1321441E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0682156 magnetization
Broyden mixing:
rms(total) = 0.42227E-01 rms(broyden)= 0.42206E-01
rms(prec ) = 0.84880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
2.4281 1.0973 1.0973 1.6727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3018.34580058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39841482
PAW double counting = 5951.02832880 -5889.61564586
entropy T*S EENTRO = 0.01412362
eigenvalues EBANDS = -582.76482160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35460281 eV
energy without entropy = -91.36872643 energy(sigma->0) = -91.35931068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8086942E-02 (-0.4395500E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0575730 magnetization
Broyden mixing:
rms(total) = 0.29985E-01 rms(broyden)= 0.29973E-01
rms(prec ) = 0.52860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
2.4733 2.4733 0.9454 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3028.09162938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78202933
PAW double counting = 5963.74483796 -5902.34740947
entropy T*S EENTRO = 0.01449335
eigenvalues EBANDS = -573.37963563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34651587 eV
energy without entropy = -91.36100921 energy(sigma->0) = -91.35134698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4344112E-02 (-0.1178802E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0644114 magnetization
Broyden mixing:
rms(total) = 0.13173E-01 rms(broyden)= 0.13166E-01
rms(prec ) = 0.29133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.7955 1.9346 1.9346 0.9493 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3029.37212924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69740150
PAW double counting = 5887.33025929 -5825.88751973
entropy T*S EENTRO = 0.01443901
eigenvalues EBANDS = -572.06410880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35085998 eV
energy without entropy = -91.36529898 energy(sigma->0) = -91.35567298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3259758E-02 (-0.2844305E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0650071 magnetization
Broyden mixing:
rms(total) = 0.10711E-01 rms(broyden)= 0.10710E-01
rms(prec ) = 0.18919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7641
3.5296 2.5344 2.0194 1.1470 1.1470 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3032.36690217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79434883
PAW double counting = 5902.35491427 -5840.90840074
entropy T*S EENTRO = 0.01440258
eigenvalues EBANDS = -569.17328049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35411974 eV
energy without entropy = -91.36852232 energy(sigma->0) = -91.35892060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3457545E-02 (-0.1232286E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0630416 magnetization
Broyden mixing:
rms(total) = 0.43480E-02 rms(broyden)= 0.43458E-02
rms(prec ) = 0.89035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
4.2389 2.5249 2.1594 1.4164 0.9449 1.0700 1.1702 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3033.90047313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80641199
PAW double counting = 5900.95960294 -5839.51341137
entropy T*S EENTRO = 0.01445155
eigenvalues EBANDS = -567.65495724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35757728 eV
energy without entropy = -91.37202883 energy(sigma->0) = -91.36239446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3356805E-02 (-0.7485827E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0622574 magnetization
Broyden mixing:
rms(total) = 0.37079E-02 rms(broyden)= 0.37051E-02
rms(prec ) = 0.59098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8839
5.3462 2.6502 2.2669 1.4381 0.9241 1.1044 1.1044 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.56940000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81423646
PAW double counting = 5907.55122620 -5846.10691422
entropy T*S EENTRO = 0.01449528
eigenvalues EBANDS = -566.99537579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36093409 eV
energy without entropy = -91.37542936 energy(sigma->0) = -91.36576585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1169898E-02 (-0.1310232E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0619390 magnetization
Broyden mixing:
rms(total) = 0.33048E-02 rms(broyden)= 0.33045E-02
rms(prec ) = 0.47879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
6.1801 2.8204 2.3399 1.9238 1.1825 1.1825 0.9513 0.9513 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.71915504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81728504
PAW double counting = 5908.67121358 -5847.22778214
entropy T*S EENTRO = 0.01447454
eigenvalues EBANDS = -566.84893796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36210398 eV
energy without entropy = -91.37657852 energy(sigma->0) = -91.36692883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1500549E-02 (-0.3419273E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0630639 magnetization
Broyden mixing:
rms(total) = 0.17339E-02 rms(broyden)= 0.17313E-02
rms(prec ) = 0.25236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0292
6.9080 3.2455 2.5623 2.0064 1.2596 1.1568 1.1568 0.9467 0.9467 1.0661
1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.60193817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80438185
PAW double counting = 5902.93847150 -5841.49248002
entropy T*S EENTRO = 0.01444914
eigenvalues EBANDS = -566.95728682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36360453 eV
energy without entropy = -91.37805367 energy(sigma->0) = -91.36842091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4218932E-03 (-0.6559849E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0631082 magnetization
Broyden mixing:
rms(total) = 0.12104E-02 rms(broyden)= 0.12100E-02
rms(prec ) = 0.15859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.0534 3.5017 2.6120 2.2595 1.6740 1.0700 1.0700 1.1211 1.1211 0.9058
0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.61219598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80431106
PAW double counting = 5903.64538809 -5842.19987396
entropy T*S EENTRO = 0.01446547
eigenvalues EBANDS = -566.94691910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36402643 eV
energy without entropy = -91.37849190 energy(sigma->0) = -91.36884825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2400241E-03 (-0.3825706E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0629786 magnetization
Broyden mixing:
rms(total) = 0.85679E-03 rms(broyden)= 0.85644E-03
rms(prec ) = 0.10584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
7.3292 4.2023 2.6578 2.4534 1.8003 0.9823 0.9823 1.1608 1.1608 1.0797
1.0797 0.9174 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.58291173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80306278
PAW double counting = 5903.22400964 -5841.77847506
entropy T*S EENTRO = 0.01446772
eigenvalues EBANDS = -566.97521780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36426645 eV
energy without entropy = -91.37873418 energy(sigma->0) = -91.36908903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6439395E-04 (-0.8532476E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0628009 magnetization
Broyden mixing:
rms(total) = 0.38401E-03 rms(broyden)= 0.38381E-03
rms(prec ) = 0.51511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0410
7.5867 4.3906 2.7282 2.4184 1.8901 1.0358 1.0358 1.1790 1.1790 1.1167
1.1167 0.9726 0.9726 0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.59312477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80395629
PAW double counting = 5904.12487283 -5842.67970702
entropy T*S EENTRO = 0.01446740
eigenvalues EBANDS = -566.96559356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36433084 eV
energy without entropy = -91.37879824 energy(sigma->0) = -91.36915331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2893666E-04 (-0.5088623E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0627640 magnetization
Broyden mixing:
rms(total) = 0.13859E-03 rms(broyden)= 0.13820E-03
rms(prec ) = 0.20972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0466
7.8082 4.6199 2.6634 2.6634 1.9124 1.7231 1.0257 1.0257 1.1414 1.1414
1.1073 1.1073 0.9279 0.9279 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.59400567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80423199
PAW double counting = 5904.25169153 -5842.80654102
entropy T*S EENTRO = 0.01446381
eigenvalues EBANDS = -566.96499842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36435978 eV
energy without entropy = -91.37882360 energy(sigma->0) = -91.36918105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1676830E-04 (-0.2903889E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0627735 magnetization
Broyden mixing:
rms(total) = 0.21704E-03 rms(broyden)= 0.21700E-03
rms(prec ) = 0.27158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0323
7.9266 4.7402 2.7390 2.7390 2.1077 1.8297 1.0548 1.0548 1.1397 1.1397
1.0866 1.0866 0.9205 0.9205 1.0157 1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.59021447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80403597
PAW double counting = 5904.25354774 -5842.80838590
entropy T*S EENTRO = 0.01446298
eigenvalues EBANDS = -566.96862087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36437655 eV
energy without entropy = -91.37883953 energy(sigma->0) = -91.36919754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3684867E-05 (-0.6014682E-07)
number of electron 49.9999923 magnetization
augmentation part 2.0627735 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.29564680
-Hartree energ DENC = -3034.58992692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80401665
PAW double counting = 5904.25061990 -5842.80543099
entropy T*S EENTRO = 0.01446344
eigenvalues EBANDS = -566.96892030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36438023 eV
energy without entropy = -91.37884367 energy(sigma->0) = -91.36920138
--------------------------------------------------------------------------------------------------------
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 -79.7050 2 -79.7217 3 -79.7292 4 -79.7513 5 -93.1436
6 -93.1447 7 -93.1639 8 -93.1492 9 -39.6749 10 -39.6479
11 -39.6956 12 -39.6502 13 -39.6970 14 -39.7017 15 -40.4051
16 -39.6855 17 -39.6667 18 -40.4084
E-fermi : -5.7157 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3260 2.00000
2 -23.8047 2.00000
3 -23.7999 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.003
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.049
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.049 -0.086 12.796
0.049 -0.062 12.660 -0.017 0.049 -15.558 0.022 -0.066
0.024 -0.030 -0.017 12.668 -0.086 0.022 -15.569 0.116
-0.003 0.003 0.049 -0.086 12.796 -0.066 0.116 -15.740
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.136 0.064 -0.007 0.055 0.026 -0.003
0.576 0.140 0.126 0.061 -0.007 0.025 0.012 -0.001
0.136 0.126 2.261 -0.029 0.073 0.276 -0.018 0.050
0.064 0.061 -0.029 2.296 -0.124 -0.018 0.289 -0.087
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-0.003 -0.001 0.050 -0.087 0.416 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 124.24054 1231.03385 -287.98085 -36.38021 -37.38111 -734.50860
Hartree 822.44454 1678.94060 533.20364 -32.56446 -23.77245 -474.14009
E(xc) -204.56529 -203.96499 -204.82679 0.05582 -0.08895 -0.66578
Local -1525.51461 -3467.26991 -834.91451 71.24262 57.75456 1182.95110
n-local 14.86802 14.03718 15.37742 -0.44306 0.31838 1.00314
augment 7.63475 6.97103 7.95865 0.00644 0.04922 0.79710
Kinetic 750.40949 729.87185 760.64137 -1.92458 3.15551 24.40473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9494977 -2.8473445 -3.0080093 -0.0074279 0.0351528 -0.1583974
in kB -4.7256184 -4.5619508 -4.8193642 -0.0119008 0.0563210 -0.2537807
external PRESSURE = -4.7023111 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.183E+03 0.577E+02 0.353E+02 -.199E+03 -.654E+02 -.848E+00 0.158E+02 0.770E+01 0.578E-04 0.204E-03 0.234E-03
-.128E+03 -.445E+02 0.160E+03 0.133E+03 0.460E+02 -.178E+03 -.429E+01 -.164E+01 0.178E+02 0.117E-03 0.192E-03 -.370E-03
0.833E+02 0.574E+02 -.188E+03 -.810E+02 -.631E+02 0.207E+03 -.228E+01 0.568E+01 -.191E+02 -.462E-04 -.265E-04 0.566E-03
0.880E+02 -.158E+03 0.162E+02 -.100E+03 0.168E+03 -.244E+02 0.121E+02 -.976E+01 0.806E+01 -.420E-04 0.266E-03 0.406E-04
0.113E+03 0.139E+03 -.181E+02 -.116E+03 -.141E+03 0.179E+02 0.261E+01 0.239E+01 0.146E+00 -.691E-03 0.287E-03 0.757E-03
-.166E+03 0.803E+02 0.409E+02 0.169E+03 -.817E+02 -.408E+02 -.330E+01 0.137E+01 -.807E-01 0.556E-03 0.718E-03 -.329E-03
0.106E+03 -.910E+02 -.132E+03 -.108E+03 0.928E+02 0.134E+03 0.168E+01 -.180E+01 -.216E+01 0.170E-03 -.231E-03 -.339E-04
-.759E+02 -.154E+03 0.597E+02 0.775E+02 0.157E+03 -.603E+02 -.164E+01 -.302E+01 0.668E+00 -.102E-03 -.237E-03 0.897E-06
0.923E+01 0.409E+02 -.310E+02 -.920E+01 -.434E+02 0.329E+02 -.196E-01 0.256E+01 -.194E+01 -.540E-04 -.422E-04 0.665E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.945E-01 0.202E+01 -.666E-04 -.969E-07 0.305E-04
-.290E+02 0.257E+02 0.399E+02 0.301E+02 -.272E+02 -.425E+02 -.114E+01 0.147E+01 0.264E+01 0.510E-04 0.366E-05 -.717E-04
-.453E+02 0.908E+01 -.282E+02 0.474E+02 -.907E+01 0.306E+02 -.210E+01 -.560E-02 -.235E+01 0.589E-04 0.386E-04 0.322E-04
0.507E+02 -.168E+02 -.888E+01 -.538E+02 0.175E+02 0.861E+01 0.311E+01 -.661E+00 0.291E+00 0.556E-07 -.707E-05 0.432E-04
-.640E+01 -.236E+02 -.488E+02 0.764E+01 0.247E+02 0.515E+02 -.123E+01 -.117E+01 -.270E+01 0.816E-05 0.119E-04 0.307E-04
0.472E-01 -.130E+02 0.188E+02 0.228E+01 0.167E+02 -.212E+02 -.237E+01 -.373E+01 0.237E+01 0.109E-04 -.464E-04 0.335E-04
0.309E+01 -.320E+02 0.429E+02 -.388E+01 0.337E+02 -.456E+02 0.816E+00 -.166E+01 0.265E+01 0.122E-04 0.162E-04 -.203E-04
-.389E+02 -.331E+02 -.184E+02 0.411E+02 0.346E+02 0.201E+02 -.219E+01 -.148E+01 -.173E+01 -.331E-04 0.170E-05 0.190E-05
0.220E+02 0.770E+01 -.280E+01 -.243E+02 -.114E+02 0.512E+01 0.237E+01 0.376E+01 -.234E+01 0.519E-04 0.123E-04 0.162E-04
-----------------------------------------------------------------------------------------------
-.368E+01 -.826E+01 -.119E+02 -.178E-13 -.711E-14 -.355E-13 0.366E+01 0.825E+01 0.119E+02 0.582E-04 0.116E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72368 2.15108 4.94062 -0.034468 -0.016799 0.021912
5.70177 4.51334 4.04451 0.009425 -0.061322 0.002372
3.22543 3.49547 6.75924 0.008160 0.025379 -0.011604
3.75462 5.79385 5.42934 0.028751 0.005206 -0.050304
3.33364 2.14989 5.81678 -0.007225 -0.019071 -0.005791
6.06447 2.96214 4.45342 -0.007862 0.020324 -0.006504
3.00414 5.12633 6.72684 -0.028516 -0.032550 0.029222
5.11675 5.96999 4.52470 -0.030774 0.027779 0.023137
3.34258 0.96859 6.71561 0.011653 0.018618 0.014701
2.18917 2.11083 4.86336 0.000530 0.004761 0.007904
6.59049 2.28533 3.24354 0.005606 -0.004928 -0.019562
7.05729 2.96882 5.56446 0.012906 0.008347 0.006539
1.55587 5.43286 6.59420 -0.015062 -0.002572 0.011904
3.58066 5.67331 7.98367 0.001907 -0.000826 0.004760
3.16005 9.14320 4.32363 -0.033503 -0.042355 0.015977
4.74726 6.73265 3.30788 0.022831 0.004429 -0.010369
6.14835 6.66668 5.34213 0.025839 0.011639 -0.003232
2.80463 8.58083 4.67665 0.029801 0.053939 -0.031061
-----------------------------------------------------------------------------------
total drift: -0.021500 -0.014226 0.018481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3643802343 eV
energy without entropy= -91.3788436707 energy(sigma->0) = -91.36920138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.975 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.672 0.955 0.305 1.932
6 0.671 0.956 0.307 1.935
7 0.673 0.957 0.306 1.936
8 0.672 0.956 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.806
User time (sec): 157.878
System time (sec): 0.928
Elapsed time (sec): 159.013
Maximum memory used (kb): 892084.
Average memory used (kb): N/A
Minor page faults: 146498
Major page faults: 0
Voluntary context switches: 4217