./iterations/neb0_image09_iter71_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 2024.09.29 23:47:24
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 0.213 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.329 0.355 0.675- 5 1.64 7 1.65
4 0.368 0.585 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.587- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.323 0.878 0.414- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 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)
0.472409370 0.213018440 0.494738160
0.559755150 0.451656990 0.402043930
0.328869320 0.354890310 0.674739210
0.368368590 0.585201260 0.538226810
0.336160050 0.216375340 0.586534020
0.603072070 0.298946210 0.445052410
0.296577370 0.516197480 0.669446240
0.506615380 0.599070670 0.451146270
0.340022660 0.102455680 0.681442680
0.218447620 0.209085190 0.495975980
0.658878420 0.232223170 0.324821030
0.701782950 0.306337640 0.556522070
0.150319210 0.538174620 0.655537960
0.351295700 0.576559050 0.793835950
0.323488140 0.877968130 0.413718370
0.475882440 0.678449040 0.329507560
0.610894410 0.663666720 0.536009850
0.307247340 0.852242010 0.481759480
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)
0.47240937 0.21301844 0.49473816
0.55975515 0.45165699 0.40204393
0.32886932 0.35489031 0.67473921
0.36836859 0.58520126 0.53822681
0.33616005 0.21637534 0.58653402
0.60307207 0.29894621 0.44505241
0.29657737 0.51619748 0.66944624
0.50661538 0.59907067 0.45114627
0.34002266 0.10245568 0.68144268
0.21844762 0.20908519 0.49597598
0.65887842 0.23222317 0.32482103
0.70178295 0.30633764 0.55652207
0.15031921 0.53817462 0.65553796
0.35129570 0.57655905 0.79383595
0.32348814 0.87796813 0.41371837
0.47588244 0.67844904 0.32950756
0.61089441 0.66366672 0.53600985
0.30724734 0.85224201 0.48175948
position of ions in cartesian coordinates (Angst):
4.72409370 2.13018440 4.94738160
5.59755150 4.51656990 4.02043930
3.28869320 3.54890310 6.74739210
3.68368590 5.85201260 5.38226810
3.36160050 2.16375340 5.86534020
6.03072070 2.98946210 4.45052410
2.96577370 5.16197480 6.69446240
5.06615380 5.99070670 4.51146270
3.40022660 1.02455680 6.81442680
2.18447620 2.09085190 4.95975980
6.58878420 2.32223170 3.24821030
7.01782950 3.06337640 5.56522070
1.50319210 5.38174620 6.55537960
3.51295700 5.76559050 7.93835950
3.23488140 8.77968130 4.13718370
4.75882440 6.78449040 3.29507560
6.10894410 6.63666720 5.36009850
3.07247340 8.52242010 4.81759480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4068 (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) : 0.3749760E+03 (-0.1428317E+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 = 1081.62474908
-Hartree energ DENC = -2872.55654282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10888438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01707295
eigenvalues EBANDS = -266.94300248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.97597911 eV
energy without entropy = 374.95890616 energy(sigma->0) = 374.97028813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3724106E+03 (-0.3600331E+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 = 1081.62474908
-Hartree energ DENC = -2872.55654282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10888438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00530917
eigenvalues EBANDS = -639.34187900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.56533881 eV
energy without entropy = 2.56002964 energy(sigma->0) = 2.56356909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9945184E+02 (-0.9911560E+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 = 1081.62474908
-Hartree energ DENC = -2872.55654282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10888438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438505
eigenvalues EBANDS = -738.80278991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.88649622 eV
energy without entropy = -96.90088127 energy(sigma->0) = -96.89129124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4376538E+01 (-0.4367608E+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 = 1081.62474908
-Hartree energ DENC = -2872.55654282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10888438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01827292
eigenvalues EBANDS = -743.18321559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26303404 eV
energy without entropy = -101.28130695 energy(sigma->0) = -101.26912501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8587644E-01 (-0.8583895E-01)
number of electron 49.9999973 magnetization
augmentation part 2.7002898 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -2872.55654282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10888438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794771
eigenvalues EBANDS = -743.26876682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34891047 eV
energy without entropy = -101.36685818 energy(sigma->0) = -101.35489304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8675012E+01 (-0.3089617E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1320693 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11917E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -2974.65078738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94485877
PAW double counting = 3159.97153594 -3098.36485180
entropy T*S EENTRO = 0.01666391
eigenvalues EBANDS = -637.85121844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67389873 eV
energy without entropy = -92.69056264 energy(sigma->0) = -92.67945337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8729741E+00 (-0.1727325E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0457082 magnetization
Broyden mixing:
rms(total) = 0.47985E+00 rms(broyden)= 0.47978E+00
rms(prec ) = 0.58405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1133 1.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3001.24068166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13326270
PAW double counting = 4883.69581342 -4822.21640552
entropy T*S EENTRO = 0.01489843
eigenvalues EBANDS = -612.44771225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80092460 eV
energy without entropy = -91.81582303 energy(sigma->0) = -91.80589074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3785148E+00 (-0.5436538E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0645881 magnetization
Broyden mixing:
rms(total) = 0.16309E+00 rms(broyden)= 0.16307E+00
rms(prec ) = 0.22263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1961 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3016.95238517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43690154
PAW double counting = 5654.99314496 -5593.52579996
entropy T*S EENTRO = 0.01380788
eigenvalues EBANDS = -597.64797928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42240975 eV
energy without entropy = -91.43621763 energy(sigma->0) = -91.42701238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8286431E-01 (-0.1322548E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0669993 magnetization
Broyden mixing:
rms(total) = 0.42466E-01 rms(broyden)= 0.42444E-01
rms(prec ) = 0.86191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
2.4471 1.0979 1.0979 1.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3032.78525696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44074747
PAW double counting = 5958.61913597 -5897.20431754
entropy T*S EENTRO = 0.01376759
eigenvalues EBANDS = -582.68352224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33954544 eV
energy without entropy = -91.35331303 energy(sigma->0) = -91.34413464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8936314E-02 (-0.4700598E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0560707 magnetization
Broyden mixing:
rms(total) = 0.30734E-01 rms(broyden)= 0.30722E-01
rms(prec ) = 0.53772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.4937 2.4937 0.9531 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3042.93518956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83587957
PAW double counting = 5971.10969186 -5909.71030977
entropy T*S EENTRO = 0.01407362
eigenvalues EBANDS = -572.90465512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33060913 eV
energy without entropy = -91.34468274 energy(sigma->0) = -91.33530033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4549616E-02 (-0.1415577E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0638623 magnetization
Broyden mixing:
rms(total) = 0.15073E-01 rms(broyden)= 0.15064E-01
rms(prec ) = 0.30415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6679
2.8156 1.9630 1.9630 0.9488 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3044.02984576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73150558
PAW double counting = 5886.97514208 -5825.52658706
entropy T*S EENTRO = 0.01401325
eigenvalues EBANDS = -571.75928712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33515874 eV
energy without entropy = -91.34917199 energy(sigma->0) = -91.33982983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2873115E-02 (-0.3058015E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0642172 magnetization
Broyden mixing:
rms(total) = 0.11836E-01 rms(broyden)= 0.11835E-01
rms(prec ) = 0.19958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
3.6816 2.5597 2.0218 0.9710 1.0253 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3047.08919312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83403276
PAW double counting = 5906.22284853 -5844.77216029
entropy T*S EENTRO = 0.01397583
eigenvalues EBANDS = -568.80743586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33803186 eV
energy without entropy = -91.35200769 energy(sigma->0) = -91.34269047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3901105E-02 (-0.1944285E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0610436 magnetization
Broyden mixing:
rms(total) = 0.44959E-02 rms(broyden)= 0.44910E-02
rms(prec ) = 0.88110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
4.4563 2.5370 2.2087 1.4512 0.9671 1.0176 1.1528 1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3048.82089572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85565589
PAW double counting = 5909.37952679 -5847.93130624
entropy T*S EENTRO = 0.01403098
eigenvalues EBANDS = -567.09884494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34193296 eV
energy without entropy = -91.35596395 energy(sigma->0) = -91.34660996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3311855E-02 (-0.5316067E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0611212 magnetization
Broyden mixing:
rms(total) = 0.30804E-02 rms(broyden)= 0.30789E-02
rms(prec ) = 0.52346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9509
5.6165 2.6786 2.4090 1.6216 0.9155 1.0736 1.0736 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.34142151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85874008
PAW double counting = 5914.47367431 -5853.02539456
entropy T*S EENTRO = 0.01406729
eigenvalues EBANDS = -566.58481072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34524482 eV
energy without entropy = -91.35931211 energy(sigma->0) = -91.34993391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1661247E-02 (-0.1526985E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0606415 magnetization
Broyden mixing:
rms(total) = 0.33044E-02 rms(broyden)= 0.33040E-02
rms(prec ) = 0.45793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
6.1613 2.7416 2.2095 2.0685 1.2135 1.2135 0.9567 0.9567 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.57355334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86357145
PAW double counting = 5915.92240815 -5854.47615758
entropy T*S EENTRO = 0.01405451
eigenvalues EBANDS = -566.35712953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34690607 eV
energy without entropy = -91.36096058 energy(sigma->0) = -91.35159090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1218612E-02 (-0.3228744E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0618728 magnetization
Broyden mixing:
rms(total) = 0.18911E-02 rms(broyden)= 0.18888E-02
rms(prec ) = 0.26269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0134
6.9028 3.2305 2.5219 2.0109 1.1558 1.1558 1.2143 0.9523 0.9523 1.0256
1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.35759638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84664047
PAW double counting = 5907.40119398 -5845.95161608
entropy T*S EENTRO = 0.01402507
eigenvalues EBANDS = -566.56067201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34812468 eV
energy without entropy = -91.36214975 energy(sigma->0) = -91.35279970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2692768E-03 (-0.3795958E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0617750 magnetization
Broyden mixing:
rms(total) = 0.13331E-02 rms(broyden)= 0.13329E-02
rms(prec ) = 0.17361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9794
7.0360 3.3162 2.5275 2.1436 1.4844 1.1419 1.1419 1.1363 1.1363 0.9382
0.9382 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.39576473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84865863
PAW double counting = 5909.20631791 -5847.75759857
entropy T*S EENTRO = 0.01404257
eigenvalues EBANDS = -566.52395005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34839396 eV
energy without entropy = -91.36243653 energy(sigma->0) = -91.35307481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2352502E-03 (-0.5078945E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0616289 magnetization
Broyden mixing:
rms(total) = 0.10464E-02 rms(broyden)= 0.10457E-02
rms(prec ) = 0.13349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
7.3293 4.1009 2.4997 2.4997 1.8198 1.1405 1.1405 1.0679 1.0679 0.9190
0.9190 0.9505 0.9505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.36932868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84771376
PAW double counting = 5909.29914564 -5847.85037566
entropy T*S EENTRO = 0.01405448
eigenvalues EBANDS = -566.54973902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34862921 eV
energy without entropy = -91.36268368 energy(sigma->0) = -91.35331403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8533478E-04 (-0.8714863E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0615365 magnetization
Broyden mixing:
rms(total) = 0.49534E-03 rms(broyden)= 0.49525E-03
rms(prec ) = 0.63746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0190
7.5998 4.2765 2.6752 2.3844 1.9116 1.0613 1.0613 1.1617 1.1617 1.0917
1.0917 0.9327 0.9282 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.36489026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84784613
PAW double counting = 5909.63417568 -5848.18560733
entropy T*S EENTRO = 0.01404684
eigenvalues EBANDS = -566.55418588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34871454 eV
energy without entropy = -91.36276138 energy(sigma->0) = -91.35339682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3331209E-04 (-0.1403607E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0614303 magnetization
Broyden mixing:
rms(total) = 0.33912E-03 rms(broyden)= 0.33849E-03
rms(prec ) = 0.44792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
7.7504 4.6325 2.6843 2.5954 1.7159 1.7159 0.9937 0.9937 1.1820 1.1820
1.1554 1.1554 0.9301 0.9301 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.37976582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84888220
PAW double counting = 5910.10844353 -5848.66007675
entropy T*S EENTRO = 0.01404101
eigenvalues EBANDS = -566.54017231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34874785 eV
energy without entropy = -91.36278886 energy(sigma->0) = -91.35342819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2184310E-04 (-0.3001118E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0614379 magnetization
Broyden mixing:
rms(total) = 0.22265E-03 rms(broyden)= 0.22262E-03
rms(prec ) = 0.28613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0395
7.9380 4.8808 2.9170 2.5886 2.1100 1.8619 1.0248 1.0248 1.1819 1.1819
1.1081 1.1081 0.9262 0.9262 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.37328212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84848214
PAW double counting = 5910.19144280 -5848.74305687
entropy T*S EENTRO = 0.01404386
eigenvalues EBANDS = -566.54629978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34876970 eV
energy without entropy = -91.36281355 energy(sigma->0) = -91.35345098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5301653E-05 (-0.1920281E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0614379 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.62474908
-Hartree energ DENC = -3049.37648501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84871762
PAW double counting = 5910.37216487 -5848.92382693
entropy T*S EENTRO = 0.01404646
eigenvalues EBANDS = -566.54329229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34877500 eV
energy without entropy = -91.36282146 energy(sigma->0) = -91.35345715
--------------------------------------------------------------------------------------------------------
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 -79.6839 2 -79.6881 3 -79.7481 4 -79.7221 5 -93.1362
6 -93.1237 7 -93.1856 8 -93.1101 9 -39.6930 10 -39.6617
11 -39.6906 12 -39.6370 13 -39.7371 14 -39.7295 15 -40.4150
16 -39.6516 17 -39.6368 18 -40.4245
E-fermi : -5.7211 XC(G=0): -2.5941 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3259 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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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
13.679 -16.760 -0.042 -0.020 0.002 0.053 0.025 -0.003
-16.760 20.566 0.054 0.026 -0.003 -0.068 -0.033 0.004
-0.042 0.054 -10.247 0.013 -0.037 12.658 -0.017 0.049
-0.020 0.026 0.013 -10.254 0.066 -0.017 12.667 -0.088
0.002 -0.003 -0.037 0.066 -10.341 0.049 -0.088 12.783
0.053 -0.068 12.658 -0.017 0.049 -15.555 0.023 -0.066
0.025 -0.033 -0.017 12.667 -0.088 0.023 -15.567 0.118
-0.003 0.004 0.049 -0.088 12.783 -0.066 0.118 -15.723
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.149 0.069 -0.008 0.060 0.028 -0.003
0.575 0.140 0.138 0.066 -0.008 0.028 0.013 -0.002
0.149 0.138 2.266 -0.029 0.073 0.279 -0.018 0.050
0.069 0.066 -0.029 2.301 -0.126 -0.018 0.293 -0.089
-0.008 -0.008 0.073 -0.126 2.458 0.050 -0.089 0.409
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0.028 0.013 -0.018 0.293 -0.089 -0.005 0.043 -0.025
-0.003 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 80.83802 1259.43962 -258.65501 -79.74521 -61.42506 -727.59581
Hartree 789.19456 1707.97537 552.19883 -58.58140 -41.42990 -470.81580
E(xc) -204.67530 -204.07251 -204.74352 -0.05482 -0.09674 -0.63362
Local -1450.72565 -3527.62398 -878.52874 137.30602 99.30543 1173.68752
n-local 15.37816 14.37514 14.80140 -0.01556 0.27392 0.69408
augment 7.61444 6.97740 7.89912 0.05054 0.06451 0.78949
Kinetic 752.22434 732.84857 756.57447 0.99969 3.27981 23.59927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6183677 -2.5473356 -2.9203819 -0.0407450 -0.0280236 -0.2748614
in kB -4.1950894 -4.0812833 -4.6789696 -0.0652808 -0.0448988 -0.4403768
external PRESSURE = -4.3184475 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.189E+03 0.584E+02 0.364E+02 -.207E+03 -.667E+02 -.971E+00 0.173E+02 0.831E+01 0.381E-04 -.825E-04 -.139E-04
-.118E+03 -.405E+02 0.167E+03 0.120E+03 0.414E+02 -.186E+03 -.183E+01 -.888E+00 0.184E+02 0.184E-03 0.179E-03 -.290E-03
0.718E+02 0.530E+02 -.190E+03 -.669E+02 -.574E+02 0.208E+03 -.492E+01 0.452E+01 -.183E+02 -.533E-04 -.968E-05 0.442E-03
0.971E+02 -.157E+03 0.203E+02 -.111E+03 0.167E+03 -.288E+02 0.133E+02 -.106E+02 0.868E+01 0.730E-04 0.517E-04 0.488E-04
0.113E+03 0.141E+03 -.260E+02 -.116E+03 -.143E+03 0.260E+02 0.262E+01 0.220E+01 -.485E-01 0.299E-03 0.270E-03 0.658E-04
-.169E+03 0.767E+02 0.416E+02 0.172E+03 -.778E+02 -.414E+02 -.323E+01 0.109E+01 -.209E+00 -.312E-03 -.135E-03 0.677E-04
0.111E+03 -.886E+02 -.130E+03 -.113E+03 0.903E+02 0.132E+03 0.185E+01 -.168E+01 -.223E+01 0.118E-03 -.345E-03 0.119E-03
-.819E+02 -.152E+03 0.591E+02 0.836E+02 0.155E+03 -.596E+02 -.152E+01 -.284E+01 0.368E+00 0.122E-04 -.279E-04 -.236E-04
0.830E+01 0.402E+02 -.327E+02 -.820E+01 -.427E+02 0.348E+02 -.859E-01 0.247E+01 -.206E+01 -.174E-04 -.244E-04 0.306E-04
0.460E+02 0.169E+02 0.249E+02 -.485E+02 -.171E+02 -.268E+02 0.251E+01 0.166E+00 0.194E+01 -.154E-04 0.686E-05 0.142E-04
-.300E+02 0.252E+02 0.395E+02 0.312E+02 -.267E+02 -.422E+02 -.121E+01 0.144E+01 0.262E+01 0.123E-04 -.102E-04 -.447E-04
-.460E+02 0.715E+01 -.283E+02 0.481E+02 -.701E+01 0.306E+02 -.208E+01 -.152E+00 -.235E+01 0.204E-04 0.185E-04 0.307E-04
0.515E+02 -.144E+02 -.857E+01 -.547E+02 0.148E+02 0.828E+01 0.315E+01 -.476E+00 0.307E+00 -.243E-04 -.209E-04 0.500E-04
-.508E+01 -.248E+02 -.484E+02 0.624E+01 0.261E+02 0.511E+02 -.118E+01 -.129E+01 -.267E+01 0.977E-05 0.452E-05 0.459E-04
0.531E+01 -.127E+02 0.289E+02 -.417E+01 0.146E+02 -.338E+02 -.111E+01 -.175E+01 0.469E+01 0.355E-04 -.280E-05 0.440E-04
0.697E+00 -.320E+02 0.430E+02 -.134E+01 0.337E+02 -.456E+02 0.676E+00 -.172E+01 0.264E+01 0.234E-04 0.358E-04 -.393E-04
-.400E+02 -.319E+02 -.193E+02 0.422E+02 0.333E+02 0.211E+02 -.219E+01 -.137E+01 -.178E+01 -.201E-05 0.812E-05 0.558E-05
0.161E+02 -.410E+01 -.130E+02 -.173E+02 0.226E+01 0.178E+02 0.113E+01 0.180E+01 -.468E+01 0.492E-04 0.253E-04 -.106E-04
-----------------------------------------------------------------------------------------------
-.493E+01 -.825E+01 -.136E+02 -.107E-13 0.537E-13 -.355E-13 0.492E+01 0.822E+01 0.136E+02 0.451E-03 -.575E-04 0.542E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72409 2.13018 4.94738 -0.043376 -0.043951 0.020615
5.59755 4.51657 4.02044 0.043030 -0.048687 -0.019444
3.28869 3.54890 6.74739 -0.019976 0.103876 0.081587
3.68369 5.85201 5.38227 -0.162310 -0.065506 0.172034
3.36160 2.16375 5.86534 0.015458 -0.061706 -0.045060
6.03072 2.98946 4.45052 0.018910 0.067188 -0.027018
2.96577 5.16197 6.69446 0.069760 -0.003324 -0.107487
5.06615 5.99071 4.51146 0.105654 0.054744 -0.102817
3.40023 1.02456 6.81443 0.013537 -0.016369 0.023757
2.18448 2.09085 4.95976 -0.033409 -0.011526 -0.031893
6.58878 2.32223 3.24821 -0.004434 -0.010713 0.011924
7.01783 3.06338 5.56522 0.019281 -0.009515 -0.004320
1.50319 5.38175 6.55538 -0.022472 0.002380 0.011803
3.51296 5.76559 7.93836 -0.009415 -0.011528 0.010567
3.23488 8.77968 4.13718 0.030040 0.123537 -0.173872
4.75882 6.78449 3.29508 0.032970 -0.030854 0.021561
6.10894 6.63667 5.36010 0.010918 -0.004985 -0.015786
3.07247 8.52242 4.81759 -0.064165 -0.033062 0.173850
-----------------------------------------------------------------------------------
total drift: -0.012958 -0.029917 -0.010353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3487749971 eV
energy without entropy= -91.3628214585 energy(sigma->0) = -91.35345715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.975 0.005 4.215
3 1.236 2.973 0.005 4.214
4 1.236 2.974 0.005 4.216
5 0.673 0.958 0.306 1.937
6 0.672 0.957 0.307 1.936
7 0.673 0.955 0.303 1.931
8 0.673 0.959 0.308 1.940
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.298
User time (sec): 157.318
System time (sec): 0.980
Elapsed time (sec): 158.544
Maximum memory used (kb): 890700.
Average memory used (kb): N/A
Minor page faults: 163750
Major page faults: 0
Voluntary context switches: 4808