./iterations/neb0_image02_iter258_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:32:48
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 0.458 0.265 0.490- 6 1.63 5 1.64
2 0.532 0.492 0.366- 6 1.64 8 1.65
3 0.312 0.356 0.699- 5 1.64 7 1.65
4 0.258 0.609 0.607- 18 0.97 7 1.65
5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.244 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.206 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.48
12 0.682 0.377 0.536- 6 1.49
13 0.098 0.486 0.749- 7 1.48
14 0.311 0.554 0.854- 7 1.49
15 0.436 0.720 0.311- 8 1.49
16 0.673 0.682 0.262- 8 1.49
17 0.601 0.708 0.491- 8 1.50
18 0.341 0.659 0.595- 4 0.97
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)
0.458004140 0.265013970 0.489534680
0.532335730 0.492188480 0.365956840
0.311572440 0.356380240 0.699347650
0.258090490 0.608876450 0.606752090
0.326633430 0.240241530 0.584161370
0.583816770 0.349062610 0.428012320
0.243827220 0.502654320 0.732178870
0.561650290 0.654033810 0.357064600
0.344718590 0.110375000 0.653734900
0.205915830 0.239414200 0.497624990
0.641998320 0.268344180 0.318005940
0.682169400 0.376913300 0.536301480
0.097716650 0.486495220 0.748637670
0.311379490 0.553986370 0.854337080
0.436053920 0.720366580 0.311382420
0.672849840 0.681602270 0.261823340
0.600719780 0.707800630 0.491268300
0.340633990 0.658768980 0.594933360
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)
0.45800414 0.26501397 0.48953468
0.53233573 0.49218848 0.36595684
0.31157244 0.35638024 0.69934765
0.25809049 0.60887645 0.60675209
0.32663343 0.24024153 0.58416137
0.58381677 0.34906261 0.42801232
0.24382722 0.50265432 0.73217887
0.56165029 0.65403381 0.35706460
0.34471859 0.11037500 0.65373490
0.20591583 0.23941420 0.49762499
0.64199832 0.26834418 0.31800594
0.68216940 0.37691330 0.53630148
0.09771665 0.48649522 0.74863767
0.31137949 0.55398637 0.85433708
0.43605392 0.72036658 0.31138242
0.67284984 0.68160227 0.26182334
0.60071978 0.70780063 0.49126830
0.34063399 0.65876898 0.59493336
position of ions in cartesian coordinates (Angst):
4.58004140 2.65013970 4.89534680
5.32335730 4.92188480 3.65956840
3.11572440 3.56380240 6.99347650
2.58090490 6.08876450 6.06752090
3.26633430 2.40241530 5.84161370
5.83816770 3.49062610 4.28012320
2.43827220 5.02654320 7.32178870
5.61650290 6.54033810 3.57064600
3.44718590 1.10375000 6.53734900
2.05915830 2.39414200 4.97624990
6.41998320 2.68344180 3.18005940
6.82169400 3.76913300 5.36301480
0.97716650 4.86495220 7.48637670
3.11379490 5.53986370 8.54337080
4.36053920 7.20366580 3.11382420
6.72849840 6.81602270 2.61823340
6.00719780 7.07800630 4.91268300
3.40633990 6.58768980 5.94933360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664711E+03 (-0.1429981E+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 = 838.76609232
-Hartree energ DENC = -2632.77296094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83971627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00468577
eigenvalues EBANDS = -272.08190782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.47107204 eV
energy without entropy = 366.47575781 energy(sigma->0) = 366.47263396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3661957E+03 (-0.3555216E+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 = 838.76609232
-Hartree energ DENC = -2632.77296094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83971627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00325770
eigenvalues EBANDS = -638.28558541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.27533791 eV
energy without entropy = 0.27208022 energy(sigma->0) = 0.27425202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9593134E+02 (-0.9560174E+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 = 838.76609232
-Hartree energ DENC = -2632.77296094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83971627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02238593
eigenvalues EBANDS = -734.23605498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65600342 eV
energy without entropy = -95.67838935 energy(sigma->0) = -95.66346540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4613402E+01 (-0.4603190E+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 = 838.76609232
-Hartree energ DENC = -2632.77296094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83971627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02820060
eigenvalues EBANDS = -738.85527157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26940535 eV
energy without entropy = -100.29760594 energy(sigma->0) = -100.27880555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9189382E-01 (-0.9186166E-01)
number of electron 50.0000023 magnetization
augmentation part 2.6713062 magnetization
Broyden mixing:
rms(total) = 0.22267E+01 rms(broyden)= 0.22257E+01
rms(prec ) = 0.27382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2632.77296094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83971627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02788724
eigenvalues EBANDS = -738.94685204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36129917 eV
energy without entropy = -100.38918641 energy(sigma->0) = -100.37059492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8677543E+01 (-0.3090739E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1093513 magnetization
Broyden mixing:
rms(total) = 0.11746E+01 rms(broyden)= 0.11743E+01
rms(prec ) = 0.13078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2736.03628902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62762143
PAW double counting = 3111.84843898 -3050.26767687
entropy T*S EENTRO = 0.02415336
eigenvalues EBANDS = -632.28124759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68375619 eV
energy without entropy = -91.70790955 energy(sigma->0) = -91.69180731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8290821E+00 (-0.1821023E+00)
number of electron 50.0000019 magnetization
augmentation part 2.0213404 magnetization
Broyden mixing:
rms(total) = 0.48494E+00 rms(broyden)= 0.48487E+00
rms(prec ) = 0.59090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1416 1.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2762.44504660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73926324
PAW double counting = 4755.40890857 -4693.94141132
entropy T*S EENTRO = 0.02223926
eigenvalues EBANDS = -607.03987076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85467409 eV
energy without entropy = -90.87691335 energy(sigma->0) = -90.86208718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811092E+00 (-0.5587391E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0447069 magnetization
Broyden mixing:
rms(total) = 0.16888E+00 rms(broyden)= 0.16887E+00
rms(prec ) = 0.22884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1991 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2777.27443198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97634105
PAW double counting = 5471.26430017 -5409.79783495
entropy T*S EENTRO = 0.02178093
eigenvalues EBANDS = -593.06496360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47356487 eV
energy without entropy = -90.49534580 energy(sigma->0) = -90.48082518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8411420E-01 (-0.1339080E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0481473 magnetization
Broyden mixing:
rms(total) = 0.42705E-01 rms(broyden)= 0.42683E-01
rms(prec ) = 0.84010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
2.4099 1.1072 1.1072 1.5406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2793.15924876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01014946
PAW double counting = 5783.00153114 -5721.59060298
entropy T*S EENTRO = 0.02157822
eigenvalues EBANDS = -578.07410126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38945067 eV
energy without entropy = -90.41102889 energy(sigma->0) = -90.39664341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4394365E-02 (-0.4836870E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0374286 magnetization
Broyden mixing:
rms(total) = 0.32853E-01 rms(broyden)= 0.32839E-01
rms(prec ) = 0.54321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
2.2468 2.2468 0.9196 1.1240 1.1240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2801.91597107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38819427
PAW double counting = 5825.02385224 -5763.62799827
entropy T*S EENTRO = 0.02129238
eigenvalues EBANDS = -569.67566937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38505630 eV
energy without entropy = -90.40634868 energy(sigma->0) = -90.39215376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3863052E-02 (-0.7845517E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0407881 magnetization
Broyden mixing:
rms(total) = 0.11558E-01 rms(broyden)= 0.11555E-01
rms(prec ) = 0.30707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.6428 2.0838 1.0648 1.0648 1.1906 1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2802.33963488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30878722
PAW double counting = 5767.00402893 -5705.57311295
entropy T*S EENTRO = 0.02112624
eigenvalues EBANDS = -569.21135742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38891935 eV
energy without entropy = -90.41004559 energy(sigma->0) = -90.39596143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2960219E-02 (-0.6245549E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0441744 magnetization
Broyden mixing:
rms(total) = 0.13229E-01 rms(broyden)= 0.13221E-01
rms(prec ) = 0.23624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.6447 2.6447 1.1509 1.1509 0.9811 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2804.77138309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38434299
PAW double counting = 5768.54714792 -5707.10572565
entropy T*S EENTRO = 0.02083595
eigenvalues EBANDS = -566.86834121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39187957 eV
energy without entropy = -90.41271552 energy(sigma->0) = -90.39882489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2666235E-02 (-0.1817678E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0421482 magnetization
Broyden mixing:
rms(total) = 0.81291E-02 rms(broyden)= 0.81270E-02
rms(prec ) = 0.14944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
3.3468 2.5034 2.0543 0.9344 1.0812 1.0812 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2805.84863818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38455676
PAW double counting = 5753.42439546 -5691.98038876
entropy T*S EENTRO = 0.02082002
eigenvalues EBANDS = -565.79653463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39454581 eV
energy without entropy = -90.41536583 energy(sigma->0) = -90.40148582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3068025E-02 (-0.1263836E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0408841 magnetization
Broyden mixing:
rms(total) = 0.68844E-02 rms(broyden)= 0.68823E-02
rms(prec ) = 0.10080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
4.2086 2.4417 2.4417 1.1671 1.1671 1.0659 0.8971 0.9359 0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.33035686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42701764
PAW double counting = 5765.25368943 -5703.80962204
entropy T*S EENTRO = 0.02070010
eigenvalues EBANDS = -564.36028562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39761383 eV
energy without entropy = -90.41831394 energy(sigma->0) = -90.40451387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1826368E-02 (-0.3091218E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0402125 magnetization
Broyden mixing:
rms(total) = 0.49344E-02 rms(broyden)= 0.49337E-02
rms(prec ) = 0.71274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
5.2369 2.6781 2.3876 1.5348 1.0553 1.0553 1.0897 1.0897 0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.81012936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43742215
PAW double counting = 5765.84739457 -5704.40524555
entropy T*S EENTRO = 0.02061805
eigenvalues EBANDS = -563.89074357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39944020 eV
energy without entropy = -90.42005825 energy(sigma->0) = -90.40631289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1421893E-02 (-0.9237400E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0423894 magnetization
Broyden mixing:
rms(total) = 0.38650E-02 rms(broyden)= 0.38598E-02
rms(prec ) = 0.52552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
5.9162 2.7913 2.5517 1.7755 1.0311 1.0311 1.1383 1.1383 0.9692 0.9692
0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.67599259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41818829
PAW double counting = 5758.79850139 -5697.35207620
entropy T*S EENTRO = 0.02060315
eigenvalues EBANDS = -564.01132965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40086209 eV
energy without entropy = -90.42146525 energy(sigma->0) = -90.40772981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5663350E-03 (-0.1422112E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0420220 magnetization
Broyden mixing:
rms(total) = 0.22671E-02 rms(broyden)= 0.22668E-02
rms(prec ) = 0.28729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
6.0833 2.8464 2.3819 1.9562 1.0509 1.0509 1.1567 1.1567 1.0181 1.0181
0.9157 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.75292532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41989843
PAW double counting = 5761.42874029 -5699.98390898
entropy T*S EENTRO = 0.02063785
eigenvalues EBANDS = -563.93511423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40142843 eV
energy without entropy = -90.42206628 energy(sigma->0) = -90.40830771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2409324E-03 (-0.6569390E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0418186 magnetization
Broyden mixing:
rms(total) = 0.74708E-03 rms(broyden)= 0.74570E-03
rms(prec ) = 0.11926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.0200 3.4397 2.5190 2.2986 1.0698 1.0698 1.4218 1.1447 1.1447 1.0482
1.0482 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.72205989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41760903
PAW double counting = 5762.13222289 -5700.68724022
entropy T*S EENTRO = 0.02061769
eigenvalues EBANDS = -563.96406238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40166936 eV
energy without entropy = -90.42228705 energy(sigma->0) = -90.40854193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2308397E-03 (-0.3040524E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0416286 magnetization
Broyden mixing:
rms(total) = 0.40860E-03 rms(broyden)= 0.40794E-03
rms(prec ) = 0.59955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9154
7.2174 3.9554 2.6081 2.2075 1.6386 1.0656 1.0656 1.0961 1.0961 1.1126
1.1126 0.9553 0.8729 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.73324288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41811356
PAW double counting = 5764.13504812 -5702.69033295
entropy T*S EENTRO = 0.02060503
eigenvalues EBANDS = -563.95333461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40190020 eV
energy without entropy = -90.42250523 energy(sigma->0) = -90.40876854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3887267E-04 (-0.3371627E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0415794 magnetization
Broyden mixing:
rms(total) = 0.45480E-03 rms(broyden)= 0.45474E-03
rms(prec ) = 0.59564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9554
7.4683 4.1525 2.5500 2.5500 1.7814 1.0798 1.0798 1.2168 1.2168 1.2260
1.1777 1.1777 0.9393 0.8731 0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.73521532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41833686
PAW double counting = 5764.07376363 -5702.62908467
entropy T*S EENTRO = 0.02061680
eigenvalues EBANDS = -563.95159988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40193907 eV
energy without entropy = -90.42255587 energy(sigma->0) = -90.40881134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.5316418E-04 (-0.9944113E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0415867 magnetization
Broyden mixing:
rms(total) = 0.32771E-03 rms(broyden)= 0.32753E-03
rms(prec ) = 0.42385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.6936 4.5232 2.7621 2.7621 2.0184 1.5232 1.0721 1.0721 1.0836 1.0836
1.1215 1.1215 0.9102 0.9102 0.9226 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.71829845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41779022
PAW double counting = 5762.94717804 -5701.50231725
entropy T*S EENTRO = 0.02062908
eigenvalues EBANDS = -563.96821739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40199224 eV
energy without entropy = -90.42262132 energy(sigma->0) = -90.40886860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4816820E-05 (-0.2648647E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0415867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.76609232
-Hartree energ DENC = -2807.71809447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41783856
PAW double counting = 5762.96886825 -5701.52394019
entropy T*S EENTRO = 0.02061715
eigenvalues EBANDS = -563.96852987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40199706 eV
energy without entropy = -90.42261420 energy(sigma->0) = -90.40886944
--------------------------------------------------------------------------------------------------------
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 -79.7371 2 -79.7066 3 -79.6239 4 -79.6424 5 -93.1013
6 -93.1302 7 -92.9251 8 -92.8541 9 -39.6603 10 -39.6507
11 -39.6679 12 -39.6710 13 -39.5668 14 -39.6073 15 -39.8099
16 -39.8062 17 -39.8576 18 -43.9668
E-fermi : -5.8210 XC(G=0): -2.6729 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0265 2.00000
3 -23.6793 2.00000
4 -23.3649 2.00000
5 -14.1327 2.00000
6 -13.3577 2.00000
7 -12.6572 2.00000
8 -11.6416 2.00000
9 -10.5711 2.00000
10 -9.7257 2.00000
11 -9.4815 2.00000
12 -9.2737 2.00000
13 -9.0297 2.00000
14 -8.6521 2.00000
15 -8.4491 2.00000
16 -8.2084 2.00000
17 -7.9670 2.00000
18 -7.6808 2.00000
19 -7.1644 2.00000
20 -6.8348 2.00000
21 -6.7413 2.00000
22 -6.5447 2.00000
23 -6.4280 2.00015
24 -6.1649 2.03539
25 -5.9736 1.96006
26 -0.1214 0.00000
27 0.0883 0.00000
28 0.5190 0.00000
29 0.6002 0.00000
30 0.7163 0.00000
31 1.1090 0.00000
32 1.4031 0.00000
33 1.4782 0.00000
34 1.5535 0.00000
35 1.7166 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0270 2.00000
3 -23.6798 2.00000
4 -23.3654 2.00000
5 -14.1329 2.00000
6 -13.3581 2.00000
7 -12.6577 2.00000
8 -11.6419 2.00000
9 -10.5708 2.00000
10 -9.7255 2.00000
11 -9.4841 2.00000
12 -9.2739 2.00000
13 -9.0293 2.00000
14 -8.6526 2.00000
15 -8.4493 2.00000
16 -8.2078 2.00000
17 -7.9678 2.00000
18 -7.6818 2.00000
19 -7.1670 2.00000
20 -6.8363 2.00000
21 -6.7418 2.00000
22 -6.5454 2.00000
23 -6.4307 2.00014
24 -6.1583 2.03827
25 -5.9801 1.97799
26 -0.0836 0.00000
27 0.1596 0.00000
28 0.5503 0.00000
29 0.6302 0.00000
30 0.7647 0.00000
31 0.8761 0.00000
32 1.2532 0.00000
33 1.4329 0.00000
34 1.6278 0.00000
35 1.7119 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0270 2.00000
3 -23.6798 2.00000
4 -23.3653 2.00000
5 -14.1326 2.00000
6 -13.3579 2.00000
7 -12.6585 2.00000
8 -11.6421 2.00000
9 -10.5688 2.00000
10 -9.7273 2.00000
11 -9.4822 2.00000
12 -9.2751 2.00000
13 -9.0296 2.00000
14 -8.6516 2.00000
15 -8.4498 2.00000
16 -8.2105 2.00000
17 -7.9703 2.00000
18 -7.6796 2.00000
19 -7.1646 2.00000
20 -6.8361 2.00000
21 -6.7444 2.00000
22 -6.5476 2.00000
23 -6.4254 2.00016
24 -6.1661 2.03489
25 -5.9700 1.94925
26 -0.1066 0.00000
27 0.1755 0.00000
28 0.5162 0.00000
29 0.6089 0.00000
30 0.8388 0.00000
31 1.0064 0.00000
32 1.0586 0.00000
33 1.4144 0.00000
34 1.5644 0.00000
35 1.6960 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0270 2.00000
3 -23.6798 2.00000
4 -23.3653 2.00000
5 -14.1330 2.00000
6 -13.3578 2.00000
7 -12.6577 2.00000
8 -11.6422 2.00000
9 -10.5711 2.00000
10 -9.7264 2.00000
11 -9.4822 2.00000
12 -9.2752 2.00000
13 -9.0289 2.00000
14 -8.6518 2.00000
15 -8.4497 2.00000
16 -8.2096 2.00000
17 -7.9681 2.00000
18 -7.6811 2.00000
19 -7.1663 2.00000
20 -6.8337 2.00000
21 -6.7419 2.00000
22 -6.5453 2.00000
23 -6.4296 2.00015
24 -6.1661 2.03488
25 -5.9741 1.96160
26 -0.0884 0.00000
27 0.1579 0.00000
28 0.5208 0.00000
29 0.5826 0.00000
30 0.7615 0.00000
31 1.0010 0.00000
32 1.1849 0.00000
33 1.4474 0.00000
34 1.5481 0.00000
35 1.6603 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0271 2.00000
3 -23.6797 2.00000
4 -23.3653 2.00000
5 -14.1326 2.00000
6 -13.3579 2.00000
7 -12.6586 2.00000
8 -11.6420 2.00000
9 -10.5682 2.00000
10 -9.7266 2.00000
11 -9.4844 2.00000
12 -9.2749 2.00000
13 -9.0287 2.00000
14 -8.6515 2.00000
15 -8.4497 2.00000
16 -8.2097 2.00000
17 -7.9705 2.00000
18 -7.6798 2.00000
19 -7.1664 2.00000
20 -6.8366 2.00000
21 -6.7441 2.00000
22 -6.5473 2.00000
23 -6.4272 2.00016
24 -6.1588 2.03806
25 -5.9758 1.96632
26 -0.0689 0.00000
27 0.2130 0.00000
28 0.5436 0.00000
29 0.6992 0.00000
30 0.8233 0.00000
31 0.9488 0.00000
32 1.1548 0.00000
33 1.2980 0.00000
34 1.4922 0.00000
35 1.5922 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0269 2.00000
3 -23.6799 2.00000
4 -23.3653 2.00000
5 -14.1327 2.00000
6 -13.3576 2.00000
7 -12.6587 2.00000
8 -11.6423 2.00000
9 -10.5684 2.00000
10 -9.7275 2.00000
11 -9.4823 2.00000
12 -9.2762 2.00000
13 -9.0282 2.00000
14 -8.6506 2.00000
15 -8.4501 2.00000
16 -8.2112 2.00000
17 -7.9709 2.00000
18 -7.6793 2.00000
19 -7.1656 2.00000
20 -6.8340 2.00000
21 -6.7443 2.00000
22 -6.5474 2.00000
23 -6.4262 2.00016
24 -6.1667 2.03462
25 -5.9697 1.94835
26 -0.0867 0.00000
27 0.2162 0.00000
28 0.5579 0.00000
29 0.6368 0.00000
30 0.8187 0.00000
31 1.0124 0.00000
32 1.1155 0.00000
33 1.2315 0.00000
34 1.5225 0.00000
35 1.6520 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0269 2.00000
3 -23.6798 2.00000
4 -23.3654 2.00000
5 -14.1330 2.00000
6 -13.3578 2.00000
7 -12.6578 2.00000
8 -11.6420 2.00000
9 -10.5705 2.00000
10 -9.7257 2.00000
11 -9.4842 2.00000
12 -9.2749 2.00000
13 -9.0280 2.00000
14 -8.6516 2.00000
15 -8.4496 2.00000
16 -8.2087 2.00000
17 -7.9682 2.00000
18 -7.6812 2.00000
19 -7.1682 2.00000
20 -6.8344 2.00000
21 -6.7418 2.00000
22 -6.5453 2.00000
23 -6.4315 2.00014
24 -6.1584 2.03821
25 -5.9801 1.97798
26 -0.0628 0.00000
27 0.2077 0.00000
28 0.5842 0.00000
29 0.6498 0.00000
30 0.7766 0.00000
31 0.9929 0.00000
32 1.2202 0.00000
33 1.3095 0.00000
34 1.4345 0.00000
35 1.6112 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0267 2.00000
3 -23.6794 2.00000
4 -23.3649 2.00000
5 -14.1326 2.00000
6 -13.3574 2.00000
7 -12.6585 2.00000
8 -11.6418 2.00000
9 -10.5677 2.00000
10 -9.7265 2.00000
11 -9.4842 2.00000
12 -9.2755 2.00000
13 -9.0271 2.00000
14 -8.6501 2.00000
15 -8.4495 2.00000
16 -8.2099 2.00000
17 -7.9707 2.00000
18 -7.6788 2.00000
19 -7.1669 2.00000
20 -6.8343 2.00000
21 -6.7435 2.00000
22 -6.5467 2.00000
23 -6.4277 2.00015
24 -6.1583 2.03824
25 -5.9752 1.96466
26 -0.0433 0.00000
27 0.2484 0.00000
28 0.5200 0.00000
29 0.6978 0.00000
30 0.9135 0.00000
31 1.0757 0.00000
32 1.1258 0.00000
33 1.3121 0.00000
34 1.3674 0.00000
35 1.5424 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.690 -16.775 -0.030 -0.016 0.002 0.037 0.020 -0.002
-16.775 20.584 0.038 0.020 -0.002 -0.048 -0.026 0.003
-0.030 0.038 -10.256 0.026 -0.047 12.670 -0.035 0.063
-0.016 0.020 0.026 -10.271 0.070 -0.035 12.690 -0.093
0.002 -0.002 -0.047 0.070 -10.342 0.063 -0.093 12.785
0.037 -0.048 12.670 -0.035 0.063 -15.571 0.047 -0.085
0.020 -0.026 -0.035 12.690 -0.093 0.047 -15.598 0.125
-0.002 0.003 0.063 -0.093 12.785 -0.085 0.125 -15.726
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.103 0.054 -0.007 0.041 0.022 -0.003
0.583 0.140 0.095 0.051 -0.006 0.018 0.010 -0.001
0.103 0.095 2.279 -0.052 0.097 0.282 -0.035 0.065
0.054 0.051 -0.052 2.317 -0.141 -0.035 0.304 -0.095
-0.007 -0.006 0.097 -0.141 2.452 0.065 -0.096 0.399
0.041 0.018 0.282 -0.035 0.065 0.039 -0.010 0.019
0.022 0.010 -0.035 0.304 -0.096 -0.010 0.046 -0.027
-0.003 -0.001 0.065 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 -1.04917 842.33275 -2.51955 10.74761 -165.91842 -604.33662
Hartree 740.43664 1295.03391 772.24910 -26.35935 -96.11205 -427.47406
E(xc) -204.23206 -203.62904 -204.41880 0.18078 -0.18867 -0.33857
Local -1316.00783 -2694.72522 -1361.80958 27.73804 253.36499 1016.38695
n-local 17.08271 16.69313 16.34674 0.31244 -0.18108 -0.30996
augment 7.01196 6.65838 8.02820 -0.72304 0.41425 0.60980
Kinetic 746.39392 727.59415 761.86995 -11.98832 8.48794 15.31059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8307701 -2.5088835 -2.7208935 -0.0918397 -0.1330429 -0.1518611
in kB -4.5353957 -4.0196762 -4.3593538 -0.1471435 -0.2131583 -0.2433084
external PRESSURE = -4.3048086 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.154E+03 0.537E+02 0.366E+02 -.166E+03 -.602E+02 -.808E+00 0.121E+02 0.654E+01 0.736E-04 -.286E-03 0.439E-03
-.131E+02 -.425E+02 0.124E+03 -.289E+01 0.383E+02 -.135E+03 0.160E+02 0.415E+01 0.107E+02 0.351E-03 0.205E-03 -.155E-03
0.166E+02 0.725E+02 -.162E+03 -.647E+01 -.781E+02 0.178E+03 -.100E+02 0.551E+01 -.163E+02 0.178E-03 -.569E-03 0.839E-03
0.108E+03 -.150E+03 0.515E+02 -.140E+03 0.150E+03 -.713E+02 0.323E+02 -.390E+00 0.197E+02 -.448E-03 0.711E-03 -.631E-04
0.916E+02 0.145E+03 -.277E-01 -.944E+02 -.148E+03 -.149E+00 0.284E+01 0.266E+01 0.225E+00 -.856E-03 0.149E-03 0.146E-02
-.155E+03 0.638E+02 0.305E+02 0.159E+03 -.646E+02 -.305E+02 -.389E+01 0.842E+00 -.824E-01 0.892E-03 0.291E-03 -.128E-03
0.849E+02 -.479E+02 -.141E+03 -.866E+02 0.497E+02 0.144E+03 0.172E+01 -.173E+01 -.206E+01 0.295E-03 -.315E-03 -.409E-03
-.474E+02 -.142E+03 0.445E+02 0.480E+02 0.145E+03 -.447E+02 -.638E+00 -.301E+01 0.172E+00 -.562E-04 0.283E-03 0.622E-04
0.241E+01 0.457E+02 -.219E+02 -.200E+01 -.486E+02 0.234E+02 -.385E+00 0.280E+01 -.151E+01 -.729E-04 -.103E-03 0.132E-03
0.440E+02 0.174E+02 0.261E+02 -.467E+02 -.174E+02 -.281E+02 0.258E+01 0.206E-01 0.186E+01 -.117E-03 -.475E-04 0.984E-04
-.293E+02 0.288E+02 0.351E+02 0.306E+02 -.306E+02 -.375E+02 -.125E+01 0.175E+01 0.239E+01 0.803E-04 -.856E-04 -.657E-04
-.437E+02 0.301E+00 -.275E+02 0.458E+02 0.259E+00 0.298E+02 -.208E+01 -.579E+00 -.229E+01 0.111E-03 -.218E-05 0.935E-04
0.487E+02 -.224E+00 -.184E+02 -.520E+02 -.146E+00 0.188E+02 0.320E+01 0.335E+00 -.348E+00 -.639E-04 -.239E-04 0.496E-05
-.972E+01 -.195E+02 -.447E+02 0.112E+02 0.206E+02 0.473E+02 -.143E+01 -.109E+01 -.261E+01 0.348E-04 0.301E-04 0.382E-04
0.236E+02 -.292E+02 0.215E+02 -.262E+02 0.305E+02 -.224E+02 0.264E+01 -.137E+01 0.971E+00 -.102E-04 0.693E-04 0.133E-04
-.309E+02 -.187E+02 0.275E+02 0.333E+02 0.193E+02 -.296E+02 -.234E+01 -.581E+00 0.199E+01 0.542E-05 0.601E-04 -.342E-04
-.204E+02 -.282E+02 -.251E+02 0.212E+02 0.292E+02 0.278E+02 -.845E+00 -.111E+01 -.270E+01 -.286E-04 0.721E-04 0.678E-04
-.648E+02 -.664E+02 0.838E+01 0.716E+02 0.707E+02 -.954E+01 -.689E+01 -.437E+01 0.120E+01 -.381E-03 -.125E-03 0.886E-04
-----------------------------------------------------------------------------------------------
-.307E+02 -.159E+02 -.178E+02 -.142E-13 -.284E-13 -.249E-13 0.307E+02 0.159E+02 0.178E+02 -.123E-04 0.313E-03 0.248E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58004 2.65014 4.89535 -0.033511 -0.027561 0.006088
5.32336 4.92188 3.65957 0.018489 -0.031622 0.015830
3.11572 3.56380 6.99348 0.098577 -0.072202 -0.042546
2.58090 6.08876 6.06752 0.107431 0.178235 -0.110357
3.26633 2.40242 5.84161 0.015744 0.009567 0.050119
5.83817 3.49063 4.28012 -0.004477 0.043980 -0.024005
2.43827 5.02654 7.32179 -0.045007 0.045576 0.039856
5.61650 6.54034 3.57065 -0.037820 0.024073 -0.046592
3.44719 1.10375 6.53735 0.019556 -0.031786 0.018312
2.05916 2.39414 4.97625 -0.055505 -0.000329 -0.063361
6.41998 2.68344 3.18006 0.020870 -0.033008 -0.007798
6.82169 3.76913 5.36301 0.041711 -0.018916 0.034500
0.97717 4.86495 7.48638 -0.099097 -0.035454 0.051768
3.11379 5.53986 8.54337 0.017170 -0.004119 0.027509
4.36054 7.20367 3.11382 0.047833 0.009293 0.013856
6.72850 6.81602 2.61823 0.000844 0.020283 -0.038380
6.00720 7.07801 4.91268 -0.052155 -0.016380 0.033037
3.40634 6.58769 5.94933 -0.060652 -0.059633 0.042165
-----------------------------------------------------------------------------------
total drift: 0.009258 0.010262 -0.001874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4019970557 eV
energy without entropy= -90.4226142034 energy(sigma->0) = -90.40886944
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.235 2.973 0.005 4.212
3 1.237 2.972 0.005 4.214
4 1.245 2.946 0.010 4.201
5 0.671 0.959 0.309 1.939
6 0.670 0.961 0.312 1.942
7 0.676 0.967 0.303 1.946
8 0.687 0.980 0.204 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.695
User time (sec): 157.855
System time (sec): 0.840
Elapsed time (sec): 158.873
Maximum memory used (kb): 891776.
Average memory used (kb): N/A
Minor page faults: 153322
Major page faults: 0
Voluntary context switches: 2617