iterations/neb0_image02_iter248_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 08:04:57
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 0.459 0.264 0.490- 6 1.64 5 1.64
2 0.532 0.492 0.366- 6 1.64 8 1.65
3 0.313 0.356 0.700- 5 1.64 7 1.65
4 0.260 0.609 0.606- 18 0.97 7 1.65
5 0.327 0.240 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.245 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.560 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.344 0.110 0.655- 5 1.49
10 0.206 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.49
13 0.098 0.487 0.748- 7 1.48
14 0.312 0.554 0.854- 7 1.49
15 0.436 0.720 0.311- 8 1.49
16 0.672 0.681 0.262- 8 1.49
17 0.599 0.707 0.492- 8 1.50
18 0.340 0.662 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)
0.458571450 0.263810910 0.490222940
0.531508930 0.491638640 0.366291580
0.312583260 0.356025690 0.699701020
0.259906050 0.609202860 0.605878180
0.326763410 0.239741400 0.584703210
0.583773800 0.348816960 0.428092560
0.244622450 0.502998370 0.731620560
0.560253130 0.653626560 0.356957630
0.344153450 0.109807240 0.654745040
0.206052390 0.239923860 0.496987690
0.642306380 0.267977140 0.317845710
0.682771240 0.377364040 0.536137670
0.097895250 0.487213160 0.747632360
0.311737120 0.553865080 0.854345160
0.435583940 0.720455610 0.311175570
0.672127780 0.681111910 0.262266950
0.599160220 0.707371730 0.491560810
0.340316060 0.661566950 0.594893280
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)
0.45857145 0.26381091 0.49022294
0.53150893 0.49163864 0.36629158
0.31258326 0.35602569 0.69970102
0.25990605 0.60920286 0.60587818
0.32676341 0.23974140 0.58470321
0.58377380 0.34881696 0.42809256
0.24462245 0.50299837 0.73162056
0.56025313 0.65362656 0.35695763
0.34415345 0.10980724 0.65474504
0.20605239 0.23992386 0.49698769
0.64230638 0.26797714 0.31784571
0.68277124 0.37736404 0.53613767
0.09789525 0.48721316 0.74763236
0.31173712 0.55386508 0.85434516
0.43558394 0.72045561 0.31117557
0.67212778 0.68111191 0.26226695
0.59916022 0.70737173 0.49156081
0.34031606 0.66156695 0.59489328
position of ions in cartesian coordinates (Angst):
4.58571450 2.63810910 4.90222940
5.31508930 4.91638640 3.66291580
3.12583260 3.56025690 6.99701020
2.59906050 6.09202860 6.05878180
3.26763410 2.39741400 5.84703210
5.83773800 3.48816960 4.28092560
2.44622450 5.02998370 7.31620560
5.60253130 6.53626560 3.56957630
3.44153450 1.09807240 6.54745040
2.06052390 2.39923860 4.96987690
6.42306380 2.67977140 3.17845710
6.82771240 3.77364040 5.36137670
0.97895250 4.87213160 7.47632360
3.11737120 5.53865080 8.54345160
4.35583940 7.20455610 3.11175570
6.72127780 6.81111910 2.62266950
5.99160220 7.07371730 4.91560810
3.40316060 6.61566950 5.94893280
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3662165E+03 (-0.1429716E+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 = 838.08839431
-Hartree energ DENC = -2632.61790345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81078984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00273168
eigenvalues EBANDS = -271.78682126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.21654575 eV
energy without entropy = 366.21927743 energy(sigma->0) = 366.21745631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3659318E+03 (-0.3553296E+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 = 838.08839431
-Hartree energ DENC = -2632.61790345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81078984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00365664
eigenvalues EBANDS = -637.72504862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.28470671 eV
energy without entropy = 0.28105007 energy(sigma->0) = 0.28348783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9599429E+02 (-0.9566744E+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 = 838.08839431
-Hartree energ DENC = -2632.61790345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81078984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02208576
eigenvalues EBANDS = -733.73776438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70957993 eV
energy without entropy = -95.73166569 energy(sigma->0) = -95.71694185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4537522E+01 (-0.4527124E+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 = 838.08839431
-Hartree energ DENC = -2632.61790345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81078984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02722257
eigenvalues EBANDS = -738.28042321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24710196 eV
energy without entropy = -100.27432453 energy(sigma->0) = -100.25617615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8995275E-01 (-0.8992426E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6731290 magnetization
Broyden mixing:
rms(total) = 0.22215E+01 rms(broyden)= 0.22206E+01
rms(prec ) = 0.27335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2632.61790345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81078984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02690692
eigenvalues EBANDS = -738.37006032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33705471 eV
energy without entropy = -100.36396163 energy(sigma->0) = -100.34602369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8663687E+01 (-0.3104344E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1095689 magnetization
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2735.85142825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59486367
PAW double counting = 3103.36329812 -3041.78016832
entropy T*S EENTRO = 0.02304549
eigenvalues EBANDS = -631.74652411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67336788 eV
energy without entropy = -91.69641338 energy(sigma->0) = -91.68104971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8182816E+00 (-0.1813337E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0220614 magnetization
Broyden mixing:
rms(total) = 0.48455E+00 rms(broyden)= 0.48448E+00
rms(prec ) = 0.59068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
1.1426 1.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2761.99218621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68698329
PAW double counting = 4729.80770747 -4668.33344787
entropy T*S EENTRO = 0.02150904
eigenvalues EBANDS = -606.76919747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85508624 eV
energy without entropy = -90.87659528 energy(sigma->0) = -90.86225592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3803729E+00 (-0.5541599E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0453736 magnetization
Broyden mixing:
rms(total) = 0.16954E+00 rms(broyden)= 0.16953E+00
rms(prec ) = 0.22976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2005 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2776.77628392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91970770
PAW double counting = 5436.74744767 -5375.27357208
entropy T*S EENTRO = 0.02126006
eigenvalues EBANDS = -592.83681830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47471336 eV
energy without entropy = -90.49597342 energy(sigma->0) = -90.48180004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8500532E-01 (-0.1352053E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0487279 magnetization
Broyden mixing:
rms(total) = 0.42729E-01 rms(broyden)= 0.42706E-01
rms(prec ) = 0.84137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
2.4078 1.1051 1.1051 1.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2792.73385126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95851402
PAW double counting = 5747.58374398 -5686.16557258
entropy T*S EENTRO = 0.02101466
eigenvalues EBANDS = -577.77710236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38970804 eV
energy without entropy = -90.41072270 energy(sigma->0) = -90.39671292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4527349E-02 (-0.4874052E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0379597 magnetization
Broyden mixing:
rms(total) = 0.32820E-01 rms(broyden)= 0.32805E-01
rms(prec ) = 0.54230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
2.2535 2.2535 0.9194 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2801.54915209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33763613
PAW double counting = 5787.47128310 -5726.06816415
entropy T*S EENTRO = 0.02067406
eigenvalues EBANDS = -569.32100325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38518069 eV
energy without entropy = -90.40585475 energy(sigma->0) = -90.39207204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3749870E-02 (-0.7726724E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0411129 magnetization
Broyden mixing:
rms(total) = 0.11821E-01 rms(broyden)= 0.11819E-01
rms(prec ) = 0.30859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
2.6556 2.0527 1.0741 1.0741 1.2025 1.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2801.97102781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25944046
PAW double counting = 5730.42375761 -5668.98601027
entropy T*S EENTRO = 0.02056367
eigenvalues EBANDS = -568.85919972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38893056 eV
energy without entropy = -90.40949423 energy(sigma->0) = -90.39578511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3081445E-02 (-0.6640983E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0449109 magnetization
Broyden mixing:
rms(total) = 0.13545E-01 rms(broyden)= 0.13537E-01
rms(prec ) = 0.23785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
2.6379 2.6379 0.9785 1.1456 1.1456 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2804.39644668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33346370
PAW double counting = 5731.00535779 -5669.55606956
entropy T*S EENTRO = 0.02028372
eigenvalues EBANDS = -566.52214648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39201200 eV
energy without entropy = -90.41229572 energy(sigma->0) = -90.39877324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2574138E-02 (-0.1941147E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0427642 magnetization
Broyden mixing:
rms(total) = 0.81271E-02 rms(broyden)= 0.81249E-02
rms(prec ) = 0.14999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6358
3.3194 2.5272 2.0304 0.9322 1.0814 1.0814 1.0573 1.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2805.42963531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33202440
PAW double counting = 5715.80428791 -5654.35320112
entropy T*S EENTRO = 0.02026365
eigenvalues EBANDS = -565.49187117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39458614 eV
energy without entropy = -90.41484979 energy(sigma->0) = -90.40134069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3073145E-02 (-0.1318534E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0414482 magnetization
Broyden mixing:
rms(total) = 0.70421E-02 rms(broyden)= 0.70398E-02
rms(prec ) = 0.10272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
4.2414 2.4386 2.4386 1.1595 1.1595 1.0689 0.8925 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2806.91266909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37378267
PAW double counting = 5727.07822538 -5665.62725471
entropy T*S EENTRO = 0.02013913
eigenvalues EBANDS = -564.05342818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39765929 eV
energy without entropy = -90.41779842 energy(sigma->0) = -90.40437233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1783472E-02 (-0.3080256E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0407036 magnetization
Broyden mixing:
rms(total) = 0.53547E-02 rms(broyden)= 0.53540E-02
rms(prec ) = 0.76145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
5.1506 2.6608 2.4004 1.4742 1.0549 1.0549 1.0823 1.0823 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2807.40245551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38555556
PAW double counting = 5728.95877325 -5667.50977229
entropy T*S EENTRO = 0.02006576
eigenvalues EBANDS = -563.57515503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39944276 eV
energy without entropy = -90.41950852 energy(sigma->0) = -90.40613135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1433260E-02 (-0.1030140E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0430384 magnetization
Broyden mixing:
rms(total) = 0.38937E-02 rms(broyden)= 0.38880E-02
rms(prec ) = 0.53212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
5.9122 2.7977 2.5421 1.7793 1.0208 1.0208 1.1300 1.1300 0.9656 0.9656
0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2807.26093100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36585521
PAW double counting = 5721.69632798 -5660.24260316
entropy T*S EENTRO = 0.02005895
eigenvalues EBANDS = -563.70312950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40087602 eV
energy without entropy = -90.42093497 energy(sigma->0) = -90.40756234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6000941E-03 (-0.1254913E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0427978 magnetization
Broyden mixing:
rms(total) = 0.28182E-02 rms(broyden)= 0.28181E-02
rms(prec ) = 0.35422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
6.1541 2.8962 2.3332 2.1490 1.0517 1.0517 1.1725 1.1725 0.9920 0.9920
0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2807.33312261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36686520
PAW double counting = 5723.89597565 -5662.44362693
entropy T*S EENTRO = 0.02008107
eigenvalues EBANDS = -563.63119400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40147611 eV
energy without entropy = -90.42155718 energy(sigma->0) = -90.40816980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3231477E-03 (-0.1119187E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0424963 magnetization
Broyden mixing:
rms(total) = 0.81641E-03 rms(broyden)= 0.81407E-03
rms(prec ) = 0.11970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
7.1152 3.5400 2.5072 2.2792 1.5747 1.0662 1.0662 1.1676 1.1676 1.0019
1.0019 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2807.29727358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36388574
PAW double counting = 5725.17520402 -5663.72268200
entropy T*S EENTRO = 0.02006594
eigenvalues EBANDS = -563.66454489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40179926 eV
energy without entropy = -90.42186521 energy(sigma->0) = -90.40848791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.1719410E-03 (-0.3118707E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0421470 magnetization
Broyden mixing:
rms(total) = 0.66409E-03 rms(broyden)= 0.66334E-03
rms(prec ) = 0.86636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9158
7.2566 3.9119 2.6147 2.2208 1.6774 1.0631 1.0631 1.1003 1.1003 1.0895
1.0895 0.9561 0.8389 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2807.33625081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36654512
PAW double counting = 5727.49206247 -5666.04020849
entropy T*S EENTRO = 0.02005230
eigenvalues EBANDS = -563.62771731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40197120 eV
energy without entropy = -90.42202350 energy(sigma->0) = -90.40865530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3237394E-04 (-0.3111494E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0421397 magnetization
Broyden mixing:
rms(total) = 0.57946E-03 rms(broyden)= 0.57942E-03
rms(prec ) = 0.73648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
7.4716 4.1845 2.5445 2.5445 1.7707 1.7707 1.0770 1.0770 1.1971 1.1971
1.0742 1.0742 0.9444 0.8600 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2807.32678629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36604440
PAW double counting = 5727.05355699 -5665.60156472
entropy T*S EENTRO = 0.02006450
eigenvalues EBANDS = -563.63686397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40200358 eV
energy without entropy = -90.42206808 energy(sigma->0) = -90.40869174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5212494E-04 (-0.1300312E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0422353 magnetization
Broyden mixing:
rms(total) = 0.35144E-03 rms(broyden)= 0.35116E-03
rms(prec ) = 0.44955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
7.6297 4.4649 2.8370 2.8370 2.0511 1.6287 1.0698 1.0698 1.0653 1.0653
1.0822 1.0822 0.9106 0.8655 0.8253 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2807.29978221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36495028
PAW double counting = 5725.48196198 -5664.02965310
entropy T*S EENTRO = 0.02007745
eigenvalues EBANDS = -563.66315560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40205570 eV
energy without entropy = -90.42213315 energy(sigma->0) = -90.40874819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3796169E-05 (-0.3838900E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0422353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.08839431
-Hartree energ DENC = -2807.30243004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36514844
PAW double counting = 5725.58546058 -5664.13315796
entropy T*S EENTRO = 0.02006658
eigenvalues EBANDS = -563.66069259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40205950 eV
energy without entropy = -90.42212608 energy(sigma->0) = -90.40874836
--------------------------------------------------------------------------------------------------------
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 -79.7145 2 -79.7107 3 -79.6178 4 -79.6503 5 -93.1001
6 -93.1339 7 -92.9619 8 -92.8572 9 -39.6545 10 -39.6129
11 -39.6488 12 -39.6460 13 -39.5656 14 -39.6202 15 -39.8518
16 -39.7970 17 -39.8323 18 -44.0444
E-fermi : -5.8089 XC(G=0): -2.6747 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0236 2.00000
3 -23.6796 2.00000
4 -23.3491 2.00000
5 -14.1151 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.770 20.578 0.038 0.020 -0.003 -0.049 -0.025 0.004
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-0.016 0.020 0.026 -10.267 0.069 -0.035 12.684 -0.093
0.002 -0.003 -0.047 0.069 -10.337 0.063 -0.093 12.778
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-0.003 0.004 0.063 -0.093 12.778 -0.085 0.125 -15.716
total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.065 -0.095 0.397 0.018 -0.027 0.073
------------------------ 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 -9.99514 849.78211 -1.70064 10.22368 -167.55740 -603.25475
Hartree 734.52339 1299.42461 773.37287 -27.23014 -96.81865 -427.58371
E(xc) -204.16866 -203.54584 -204.34288 0.18922 -0.18861 -0.33526
Local -1301.73691 -2705.61511 -1363.76194 29.56598 255.68310 1015.73316
n-local 16.78878 16.58778 16.11515 0.18237 -0.25336 -0.26360
augment 7.08233 6.61429 8.05671 -0.74103 0.42442 0.58969
Kinetic 746.93544 726.33461 761.61436 -12.20532 8.69418 14.99251
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0377191 -2.8844990 -3.1133034 -0.0152366 -0.0163130 -0.1219729
in kB -4.8669646 -4.6214789 -4.9880642 -0.0244118 -0.0261364 -0.1954222
external PRESSURE = -4.8255026 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
-----------------------------------------------------------------------------------------------
-.371E+02 0.155E+03 0.530E+02 0.381E+02 -.167E+03 -.594E+02 -.101E+01 0.124E+02 0.637E+01 -.168E-05 -.290E-03 0.715E-03
-.127E+02 -.421E+02 0.124E+03 -.328E+01 0.379E+02 -.135E+03 0.160E+02 0.416E+01 0.105E+02 0.678E-03 0.327E-03 0.254E-04
0.167E+02 0.712E+02 -.163E+03 -.645E+01 -.765E+02 0.179E+03 -.102E+02 0.541E+01 -.166E+02 0.748E-04 -.741E-03 0.631E-03
0.107E+03 -.147E+03 0.510E+02 -.139E+03 0.146E+03 -.710E+02 0.317E+02 0.912E+00 0.200E+02 -.595E-03 0.840E-03 -.150E-03
0.926E+02 0.145E+03 0.177E+00 -.954E+02 -.148E+03 -.300E+00 0.271E+01 0.249E+01 0.616E-01 -.135E-02 -.145E-03 0.167E-02
-.155E+03 0.637E+02 0.308E+02 0.159E+03 -.644E+02 -.308E+02 -.388E+01 0.692E+00 -.221E-01 0.167E-02 -.111E-03 -.516E-04
0.853E+02 -.479E+02 -.140E+03 -.871E+02 0.497E+02 0.142E+03 0.171E+01 -.179E+01 -.233E+01 0.145E-03 -.132E-04 -.481E-03
-.470E+02 -.142E+03 0.452E+02 0.477E+02 0.145E+03 -.454E+02 -.552E+00 -.313E+01 0.227E+00 0.149E-03 0.114E-02 -.234E-04
0.266E+01 0.456E+02 -.220E+02 -.228E+01 -.484E+02 0.235E+02 -.371E+00 0.278E+01 -.151E+01 -.944E-04 -.100E-03 0.128E-03
0.439E+02 0.170E+02 0.262E+02 -.464E+02 -.170E+02 -.281E+02 0.254E+01 -.374E-02 0.186E+01 -.126E-03 -.643E-04 0.118E-03
-.293E+02 0.287E+02 0.350E+02 0.305E+02 -.304E+02 -.374E+02 -.125E+01 0.173E+01 0.237E+01 0.129E-03 -.120E-03 -.583E-04
-.437E+02 0.117E+00 -.273E+02 0.458E+02 0.438E+00 0.295E+02 -.207E+01 -.588E+00 -.227E+01 0.147E-03 -.354E-04 0.927E-04
0.486E+02 -.393E+00 -.182E+02 -.518E+02 0.390E-01 0.185E+02 0.317E+01 0.321E+00 -.336E+00 -.659E-04 -.106E-04 0.656E-05
-.952E+01 -.194E+02 -.447E+02 0.109E+02 0.205E+02 0.473E+02 -.142E+01 -.107E+01 -.262E+01 0.186E-04 0.444E-04 0.468E-04
0.235E+02 -.293E+02 0.216E+02 -.262E+02 0.307E+02 -.226E+02 0.265E+01 -.141E+01 0.984E+00 -.145E-05 0.141E-03 0.358E-05
-.311E+02 -.186E+02 0.274E+02 0.334E+02 0.192E+02 -.295E+02 -.234E+01 -.577E+00 0.197E+01 0.190E-04 0.115E-03 -.358E-04
-.205E+02 -.282E+02 -.250E+02 0.213E+02 0.292E+02 0.277E+02 -.837E+00 -.110E+01 -.269E+01 -.963E-05 0.133E-03 0.614E-04
-.638E+02 -.689E+02 0.771E+01 0.709E+02 0.737E+02 -.883E+01 -.690E+01 -.470E+01 0.116E+01 -.537E-03 -.206E-03 0.103E-03
-----------------------------------------------------------------------------------------------
-.296E+02 -.165E+02 -.172E+02 0.000E+00 0.568E-13 0.533E-14 0.296E+02 0.165E+02 0.171E+02 0.248E-03 0.901E-03 0.280E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58571 2.63811 4.90223 0.009938 -0.003075 -0.007846
5.31509 4.91639 3.66292 -0.010453 0.010618 -0.015551
3.12583 3.56026 6.99701 0.006046 0.090948 -0.002482
2.59906 6.09203 6.05878 -0.174164 -0.054035 -0.001162
3.26763 2.39741 5.84703 -0.013193 -0.005429 -0.059129
5.83774 3.48817 4.28093 0.018985 -0.037222 0.022008
2.44622 5.02998 7.31621 -0.025248 0.006002 -0.022328
5.60253 6.53627 3.56958 0.097719 -0.016598 0.033902
3.44153 1.09807 6.54745 0.006723 -0.004654 -0.009181
2.06052 2.39924 4.96988 0.029054 -0.011035 0.020533
6.42306 2.67977 3.17846 -0.010052 0.006316 0.036625
6.82771 3.77364 5.36138 -0.004358 -0.033399 -0.007193
0.97895 4.87213 7.47632 -0.003708 -0.033533 0.027993
3.11737 5.53865 8.54345 0.005242 0.004917 0.003714
4.35584 7.20456 3.11176 -0.034223 0.024265 -0.017821
6.72128 6.81112 2.62267 -0.021182 0.016124 -0.029932
5.99160 7.07372 4.91561 -0.067162 -0.025925 -0.010080
3.40316 6.61567 5.94893 0.190035 0.065718 0.037931
-----------------------------------------------------------------------------------
total drift: 0.004874 -0.001095 -0.014297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4020594981 eV
energy without entropy= -90.4221260751 energy(sigma->0) = -90.40874836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.220
2 1.235 2.973 0.005 4.213
3 1.238 2.969 0.005 4.212
4 1.244 2.949 0.010 4.204
5 0.670 0.957 0.308 1.935
6 0.669 0.958 0.310 1.937
7 0.675 0.960 0.298 1.934
8 0.687 0.980 0.204 1.871
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 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 159.585
User time (sec): 158.725
System time (sec): 0.860
Elapsed time (sec): 159.723
Maximum memory used (kb): 880924.
Average memory used (kb): N/A
Minor page faults: 143753
Major page faults: 0
Voluntary context switches: 4694