iterations/neb0_image09_iter52_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 22:53:55
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 0.473 0.212 0.494- 6 1.64 5 1.65
2 0.560 0.452 0.402- 8 1.64 6 1.65
3 0.330 0.355 0.675- 5 1.64 7 1.65
4 0.368 0.586 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.341 0.103 0.683- 5 1.49
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.232 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.478 0.677 0.329- 8 1.48
17 0.610 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)
0.472519120 0.211770380 0.494012380
0.560043720 0.451809780 0.402131870
0.329619730 0.355029140 0.674591490
0.367900990 0.585982560 0.538407450
0.336028470 0.216276220 0.586485630
0.602881770 0.298716810 0.445085180
0.296215240 0.516493450 0.669410860
0.506606050 0.598945040 0.451184760
0.340817110 0.103016150 0.682566260
0.217562730 0.208773190 0.495990040
0.658454850 0.231509130 0.325106420
0.702360010 0.307808810 0.555899000
0.149633090 0.538235540 0.656140300
0.350566480 0.576805910 0.794059380
0.323590490 0.877764000 0.413020290
0.477695550 0.676979420 0.328615020
0.610151690 0.664168840 0.536260960
0.307439070 0.852433580 0.482090710
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)
0.47251912 0.21177038 0.49401238
0.56004372 0.45180978 0.40213187
0.32961973 0.35502914 0.67459149
0.36790099 0.58598256 0.53840745
0.33602847 0.21627622 0.58648563
0.60288177 0.29871681 0.44508518
0.29621524 0.51649345 0.66941086
0.50660605 0.59894504 0.45118476
0.34081711 0.10301615 0.68256626
0.21756273 0.20877319 0.49599004
0.65845485 0.23150913 0.32510642
0.70236001 0.30780881 0.55589900
0.14963309 0.53823554 0.65614030
0.35056648 0.57680591 0.79405938
0.32359049 0.87776400 0.41302029
0.47769555 0.67697942 0.32861502
0.61015169 0.66416884 0.53626096
0.30743907 0.85243358 0.48209071
position of ions in cartesian coordinates (Angst):
4.72519120 2.11770380 4.94012380
5.60043720 4.51809780 4.02131870
3.29619730 3.55029140 6.74591490
3.67900990 5.85982560 5.38407450
3.36028470 2.16276220 5.86485630
6.02881770 2.98716810 4.45085180
2.96215240 5.16493450 6.69410860
5.06606050 5.98945040 4.51184760
3.40817110 1.03016150 6.82566260
2.17562730 2.08773190 4.95990040
6.58454850 2.31509130 3.25106420
7.02360010 3.07808810 5.55899000
1.49633090 5.38235540 6.56140300
3.50566480 5.76805910 7.94059380
3.23590490 8.77764000 4.13020290
4.77695550 6.76979420 3.28615020
6.10151690 6.64168840 5.36260960
3.07439070 8.52433580 4.82090710
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4067 (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) : 0.3743798E+03 (-0.1427873E+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 = 1075.76375020
-Hartree energ DENC = -2867.66895391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06427280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01540348
eigenvalues EBANDS = -266.51944167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37984889 eV
energy without entropy = 374.36444542 energy(sigma->0) = 374.37471440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718709E+03 (-0.3594960E+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 = 1075.76375020
-Hartree energ DENC = -2867.66895391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06427280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00522538
eigenvalues EBANDS = -638.38019582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50891665 eV
energy without entropy = 2.50369127 energy(sigma->0) = 2.50717485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9917570E+02 (-0.9884003E+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 = 1075.76375020
-Hartree energ DENC = -2867.66895391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06427280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433307
eigenvalues EBANDS = -737.56500368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66678353 eV
energy without entropy = -96.68111660 energy(sigma->0) = -96.67156122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4539676E+01 (-0.4530493E+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 = 1075.76375020
-Hartree energ DENC = -2867.66895391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06427280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838603
eigenvalues EBANDS = -742.10873280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20645969 eV
energy without entropy = -101.22484572 energy(sigma->0) = -101.21258837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9040892E-01 (-0.9036881E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6968067 magnetization
Broyden mixing:
rms(total) = 0.22640E+01 rms(broyden)= 0.22632E+01
rms(prec ) = 0.27674E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -2867.66895391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06427280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01807897
eigenvalues EBANDS = -742.19883466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29686861 eV
energy without entropy = -101.31494758 energy(sigma->0) = -101.30289494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8635732E+01 (-0.3084644E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1281059 magnetization
Broyden mixing:
rms(total) = 0.11880E+01 rms(broyden)= 0.11877E+01
rms(prec ) = 0.13204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -2969.46592395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88546319
PAW double counting = 3149.72113722 -3088.10599694
entropy T*S EENTRO = 0.01648463
eigenvalues EBANDS = -637.11120239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66113685 eV
energy without entropy = -92.67762148 energy(sigma->0) = -92.66663172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8634163E+00 (-0.1711134E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0423749 magnetization
Broyden mixing:
rms(total) = 0.47939E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1139 1.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -2995.72006475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05273843
PAW double counting = 4855.52458557 -4794.03074867
entropy T*S EENTRO = 0.01469611
eigenvalues EBANDS = -612.03782862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79772053 eV
energy without entropy = -91.81241664 energy(sigma->0) = -91.80261924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768350E+00 (-0.5475388E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0614849 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1932 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3011.37647610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35407489
PAW double counting = 5621.91716244 -5560.43304715
entropy T*S EENTRO = 0.01365560
eigenvalues EBANDS = -597.29515659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42088551 eV
energy without entropy = -91.43454111 energy(sigma->0) = -91.42543738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8252285E-01 (-0.1303160E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0636025 magnetization
Broyden mixing:
rms(total) = 0.42345E-01 rms(broyden)= 0.42323E-01
rms(prec ) = 0.86013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
2.4477 1.0964 1.0964 1.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3027.19305066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35627678
PAW double counting = 5920.12879251 -5858.69746411
entropy T*S EENTRO = 0.01360351
eigenvalues EBANDS = -582.34542208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33836266 eV
energy without entropy = -91.35196617 energy(sigma->0) = -91.34289716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9049236E-02 (-0.4606190E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0528707 magnetization
Broyden mixing:
rms(total) = 0.30496E-01 rms(broyden)= 0.30484E-01
rms(prec ) = 0.53618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
2.5030 2.5030 0.9530 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3037.25351252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75015763
PAW double counting = 5933.47299523 -5872.05673677
entropy T*S EENTRO = 0.01385508
eigenvalues EBANDS = -572.65497347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32931343 eV
energy without entropy = -91.34316851 energy(sigma->0) = -91.33393179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4646891E-02 (-0.1394616E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0606429 magnetization
Broyden mixing:
rms(total) = 0.15466E-01 rms(broyden)= 0.15458E-01
rms(prec ) = 0.30490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
2.8239 1.9950 1.9950 0.9469 1.1533 1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3038.43718717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64619969
PAW double counting = 5846.99046980 -5785.52533559
entropy T*S EENTRO = 0.01380396
eigenvalues EBANDS = -571.42081241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33396032 eV
energy without entropy = -91.34776428 energy(sigma->0) = -91.33856164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2895200E-02 (-0.3061461E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0608133 magnetization
Broyden mixing:
rms(total) = 0.11566E-01 rms(broyden)= 0.11565E-01
rms(prec ) = 0.19598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
3.6701 2.5543 2.0365 0.9646 1.0268 1.1510 1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3041.50665073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75176882
PAW double counting = 5868.92451720 -5807.45747504
entropy T*S EENTRO = 0.01375860
eigenvalues EBANDS = -568.46167576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33685552 eV
energy without entropy = -91.35061412 energy(sigma->0) = -91.34144172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3849010E-02 (-0.1803019E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0577793 magnetization
Broyden mixing:
rms(total) = 0.44839E-02 rms(broyden)= 0.44793E-02
rms(prec ) = 0.88095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
4.3578 2.5045 2.2391 1.4523 0.9577 1.0466 1.1534 1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.16605788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77102989
PAW double counting = 5871.06968323 -5809.60482170
entropy T*S EENTRO = 0.01380191
eigenvalues EBANDS = -566.82324136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34070453 eV
energy without entropy = -91.35450643 energy(sigma->0) = -91.34530516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3348514E-02 (-0.5836650E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0578139 magnetization
Broyden mixing:
rms(total) = 0.31323E-02 rms(broyden)= 0.31304E-02
rms(prec ) = 0.52855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
5.5673 2.6661 2.3789 1.6126 0.9118 1.0614 1.0614 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.69862315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77413918
PAW double counting = 5876.06959770 -5814.60479727
entropy T*S EENTRO = 0.01384516
eigenvalues EBANDS = -566.29711606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34405304 eV
energy without entropy = -91.35789820 energy(sigma->0) = -91.34866810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1446995E-02 (-0.1330433E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0573478 magnetization
Broyden mixing:
rms(total) = 0.33334E-02 rms(broyden)= 0.33331E-02
rms(prec ) = 0.46629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
6.1259 2.7344 2.1300 2.1300 0.9564 0.9564 1.2313 1.2313 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.91312600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77900204
PAW double counting = 5877.73949276 -5816.27645483
entropy T*S EENTRO = 0.01382907
eigenvalues EBANDS = -566.08714447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34550004 eV
energy without entropy = -91.35932911 energy(sigma->0) = -91.35010973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1350616E-02 (-0.3732613E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0586259 magnetization
Broyden mixing:
rms(total) = 0.21511E-02 rms(broyden)= 0.21485E-02
rms(prec ) = 0.29278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0013
6.8663 3.1936 2.5340 1.9891 1.1521 1.1521 1.1766 0.9499 0.9499 1.0252
1.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.70986189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76229523
PAW double counting = 5869.22959237 -5807.76341760
entropy T*S EENTRO = 0.01379569
eigenvalues EBANDS = -566.27815584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34685065 eV
energy without entropy = -91.36064634 energy(sigma->0) = -91.35144921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2445964E-03 (-0.4642550E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0584436 magnetization
Broyden mixing:
rms(total) = 0.13442E-02 rms(broyden)= 0.13440E-02
rms(prec ) = 0.17653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
7.0283 3.3065 2.5459 2.0881 1.4154 1.1118 1.1118 1.1414 1.1414 0.9305
0.9305 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.76176900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76506263
PAW double counting = 5871.59055172 -5810.12545719
entropy T*S EENTRO = 0.01381710
eigenvalues EBANDS = -566.22820191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34709525 eV
energy without entropy = -91.36091234 energy(sigma->0) = -91.35170095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2215164E-03 (-0.5347432E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0583654 magnetization
Broyden mixing:
rms(total) = 0.11238E-02 rms(broyden)= 0.11229E-02
rms(prec ) = 0.14351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
7.2755 3.9545 2.4790 2.4790 1.7770 1.1219 1.1219 1.0405 1.0405 0.9030
0.9030 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.72914588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76351585
PAW double counting = 5871.38253058 -5809.91726589
entropy T*S EENTRO = 0.01382930
eigenvalues EBANDS = -566.25968211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34731676 eV
energy without entropy = -91.36114606 energy(sigma->0) = -91.35192653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1135200E-03 (-0.1069415E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0582541 magnetization
Broyden mixing:
rms(total) = 0.56427E-03 rms(broyden)= 0.56419E-03
rms(prec ) = 0.72556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
7.5917 4.2902 2.6852 2.4472 1.9039 1.0147 1.0147 1.1623 1.1623 1.0715
1.0715 0.9235 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.71910644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76339617
PAW double counting = 5871.65717407 -5810.19209775
entropy T*S EENTRO = 0.01382202
eigenvalues EBANDS = -566.26951976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34743028 eV
energy without entropy = -91.36125231 energy(sigma->0) = -91.35203762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3993717E-04 (-0.1489502E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0581197 magnetization
Broyden mixing:
rms(total) = 0.28157E-03 rms(broyden)= 0.28071E-03
rms(prec ) = 0.38017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0215
7.6901 4.5822 2.6443 2.6443 1.7486 1.7486 0.9658 0.9658 1.1857 1.1857
1.1366 1.1366 0.9240 0.9240 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.73276777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76448292
PAW double counting = 5872.18495806 -5810.72006367
entropy T*S EENTRO = 0.01381608
eigenvalues EBANDS = -566.25679724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34747022 eV
energy without entropy = -91.36128630 energy(sigma->0) = -91.35207558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2293900E-04 (-0.3337821E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0581319 magnetization
Broyden mixing:
rms(total) = 0.22106E-03 rms(broyden)= 0.22102E-03
rms(prec ) = 0.28376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
7.9213 4.8937 2.9026 2.6152 2.1265 1.8620 0.9810 0.9810 1.1826 1.1826
1.1038 1.1038 0.9294 0.9294 0.8734 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.72735034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76412893
PAW double counting = 5872.17711134 -5810.71210940
entropy T*S EENTRO = 0.01381802
eigenvalues EBANDS = -566.26199310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34749316 eV
energy without entropy = -91.36131118 energy(sigma->0) = -91.35209917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4820540E-05 (-0.1116208E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0581319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.76375020
-Hartree energ DENC = -3043.73071121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76436548
PAW double counting = 5872.31989720 -5810.85492912
entropy T*S EENTRO = 0.01381979
eigenvalues EBANDS = -566.25884152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34749798 eV
energy without entropy = -91.36131777 energy(sigma->0) = -91.35210458
--------------------------------------------------------------------------------------------------------
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 -79.6840 2 -79.6876 3 -79.7515 4 -79.7251 5 -93.1662
6 -93.1233 7 -93.2003 8 -93.1080 9 -39.6888 10 -39.6738
11 -39.6815 12 -39.6307 13 -39.7434 14 -39.7253 15 -40.3631
16 -39.6576 17 -39.6347 18 -40.3731
E-fermi : -5.7184 XC(G=0): -2.5960 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3124 2.00000
2 -23.7869 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.760 20.566 0.056 0.026 -0.002 -0.070 -0.033 0.003
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0.002 -0.002 -0.036 0.065 -10.341 0.049 -0.086 12.783
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total augmentation occupancy for first ion, spin component: 1
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0.152 0.142 2.264 -0.028 0.072 0.279 -0.018 0.050
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-0.002 -0.001 0.050 -0.088 0.407 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 76.66650 1259.89334 -260.79821 -80.53885 -58.79796 -724.59816
Hartree 785.87510 1707.79637 550.05545 -58.97052 -40.37740 -469.22499
E(xc) -204.56958 -203.96941 -204.64639 -0.05938 -0.09661 -0.63241
Local -1443.24448 -3527.79218 -874.39116 138.35168 95.79115 1169.29599
n-local 15.28791 14.38960 14.95531 0.05797 0.39574 0.68397
augment 7.60390 6.95707 7.88006 0.04950 0.04468 0.78914
Kinetic 751.73443 732.39933 756.09636 1.02827 3.00116 23.61102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1131569 -2.7928277 -3.3155328 -0.0813440 -0.0392385 -0.0754490
in kB -4.9878294 -4.4746053 -5.3120715 -0.1303276 -0.0628670 -0.1208826
external PRESSURE = -4.9248354 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 0.189E+03 0.588E+02 0.353E+02 -.207E+03 -.672E+02 -.901E+00 0.179E+02 0.852E+01 0.452E-04 0.403E-03 0.249E-03
-.118E+03 -.399E+02 0.166E+03 0.121E+03 0.407E+02 -.185E+03 -.217E+01 -.942E+00 0.184E+02 0.231E-03 0.200E-03 -.366E-03
0.702E+02 0.524E+02 -.189E+03 -.649E+02 -.567E+02 0.208E+03 -.532E+01 0.441E+01 -.184E+02 -.590E-06 -.582E-04 0.506E-03
0.969E+02 -.157E+03 0.207E+02 -.110E+03 0.168E+03 -.292E+02 0.132E+02 -.110E+02 0.865E+01 0.135E-03 0.201E-04 0.994E-04
0.113E+03 0.140E+03 -.254E+02 -.116E+03 -.142E+03 0.256E+02 0.263E+01 0.216E+01 -.324E+00 -.274E-03 0.461E-03 0.572E-03
-.168E+03 0.760E+02 0.409E+02 0.171E+03 -.770E+02 -.408E+02 -.330E+01 0.117E+01 -.120E+00 0.164E-03 0.509E-03 -.186E-03
0.112E+03 -.873E+02 -.130E+03 -.113E+03 0.890E+02 0.132E+03 0.180E+01 -.183E+01 -.227E+01 0.132E-03 -.533E-03 0.196E-03
-.807E+02 -.151E+03 0.582E+02 0.826E+02 0.154E+03 -.589E+02 -.181E+01 -.285E+01 0.639E+00 0.168E-03 -.247E-03 -.143E-03
0.806E+01 0.400E+02 -.330E+02 -.796E+01 -.424E+02 0.350E+02 -.111E+00 0.244E+01 -.208E+01 -.439E-04 -.115E-04 0.546E-04
0.459E+02 0.168E+02 0.246E+02 -.483E+02 -.169E+02 -.265E+02 0.249E+01 0.169E+00 0.191E+01 -.417E-04 0.174E-04 0.378E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.146E+01 0.261E+01 0.388E-04 0.176E-04 -.651E-04
-.460E+02 0.682E+01 -.281E+02 0.481E+02 -.667E+01 0.304E+02 -.210E+01 -.196E+00 -.232E+01 0.334E-04 0.475E-04 0.260E-04
0.513E+02 -.142E+02 -.870E+01 -.545E+02 0.146E+02 0.841E+01 0.314E+01 -.472E+00 0.288E+00 -.213E-04 -.310E-04 0.569E-04
-.492E+01 -.247E+02 -.484E+02 0.608E+01 0.260E+02 0.511E+02 -.117E+01 -.129E+01 -.267E+01 0.960E-05 -.706E-05 0.436E-04
0.541E+01 -.125E+02 0.289E+02 -.437E+01 0.142E+02 -.335E+02 -.107E+01 -.167E+01 0.461E+01 0.311E-04 -.637E-05 0.359E-04
0.363E+00 -.319E+02 0.433E+02 -.101E+01 0.336E+02 -.459E+02 0.631E+00 -.170E+01 0.269E+01 0.367E-04 0.183E-04 -.399E-04
-.399E+02 -.320E+02 -.194E+02 0.421E+02 0.334E+02 0.212E+02 -.218E+01 -.139E+01 -.179E+01 -.772E-05 -.817E-05 -.580E-05
0.160E+02 -.433E+01 -.129E+02 -.171E+02 0.267E+01 0.174E+02 0.109E+01 0.171E+01 -.460E+01 0.433E-04 0.224E-04 -.961E-05
-----------------------------------------------------------------------------------------------
-.368E+01 -.811E+01 -.138E+02 0.355E-13 -.187E-12 -.178E-13 0.366E+01 0.809E+01 0.138E+02 0.680E-03 0.814E-03 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72519 2.11770 4.94012 -0.158699 0.021585 0.113520
5.60044 4.51810 4.02132 0.016758 -0.162527 0.006853
3.29620 3.55029 6.74591 -0.051415 0.171044 0.031842
3.67901 5.85983 5.38407 -0.091400 -0.077547 0.093404
3.36028 2.16276 5.86486 0.082230 -0.085015 -0.083712
6.02882 2.98717 4.45085 0.042869 0.102140 -0.039004
2.96215 5.16493 6.69411 0.079323 -0.061952 -0.082685
5.06606 5.98945 4.51185 0.053088 0.068227 -0.036981
3.40817 1.03016 6.82566 -0.007925 0.007264 -0.027212
2.17563 2.08773 4.95990 0.050957 -0.007554 0.030048
6.58455 2.31509 3.25106 0.011796 0.001194 -0.003835
7.02360 3.07809 5.55899 -0.014049 -0.048038 0.003340
1.49633 5.38236 6.56140 0.017259 -0.018021 -0.002435
3.50566 5.76806 7.94059 -0.007490 -0.019015 -0.000190
3.23590 8.77764 4.13020 -0.027788 0.031638 0.072182
4.77696 6.76979 3.28615 -0.020177 0.024513 0.000155
6.10152 6.64169 5.36261 0.029169 -0.006209 -0.001214
3.07439 8.52434 4.82091 -0.004508 0.058273 -0.074076
-----------------------------------------------------------------------------------
total drift: -0.012946 -0.027431 -0.011127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3474979815 eV
energy without entropy= -91.3613177689 energy(sigma->0) = -91.35210458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.213
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.973 0.005 4.214
5 0.672 0.952 0.302 1.927
6 0.672 0.956 0.306 1.933
7 0.673 0.953 0.302 1.927
8 0.673 0.959 0.308 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 159.025
User time (sec): 158.153
System time (sec): 0.872
Elapsed time (sec): 159.184
Maximum memory used (kb): 891996.
Average memory used (kb): N/A
Minor page faults: 165128
Major page faults: 0
Voluntary context switches: 2722