iterations/neb0_image09_iter216_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 06:34:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.569 0.452 0.403- 6 1.64 8 1.64
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.579 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.335 0.097 0.672- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.300 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.798- 7 1.49
15 0.318 0.910 0.429- 18 0.75
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.666 0.535- 8 1.49
18 0.284 0.857 0.471- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472046880 0.215476790 0.493894810
0.569253080 0.451760140 0.402668210
0.322974000 0.349493470 0.676697390
0.375129010 0.578694140 0.543164450
0.333391940 0.215070270 0.581817510
0.605938690 0.297203750 0.444811790
0.299813030 0.512228150 0.672925290
0.511329180 0.597308940 0.452516640
0.334949530 0.096907060 0.671522210
0.218465790 0.211912500 0.487042180
0.659256850 0.228874380 0.324362840
0.705143160 0.300183440 0.556118850
0.154735110 0.542166270 0.659291840
0.356895230 0.568244270 0.798445870
0.317582290 0.909597440 0.429101010
0.474219540 0.674073160 0.331371290
0.614818760 0.666457400 0.534600260
0.284144020 0.856866380 0.470705220
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)
0.47204688 0.21547679 0.49389481
0.56925308 0.45176014 0.40266821
0.32297400 0.34949347 0.67669739
0.37512901 0.57869414 0.54316445
0.33339194 0.21507027 0.58181751
0.60593869 0.29720375 0.44481179
0.29981303 0.51222815 0.67292529
0.51132918 0.59730894 0.45251664
0.33494953 0.09690706 0.67152221
0.21846579 0.21191250 0.48704218
0.65925685 0.22887438 0.32436284
0.70514316 0.30018344 0.55611885
0.15473511 0.54216627 0.65929184
0.35689523 0.56824427 0.79844587
0.31758229 0.90959744 0.42910101
0.47421954 0.67407316 0.33137129
0.61481876 0.66645740 0.53460026
0.28414402 0.85686638 0.47070522
position of ions in cartesian coordinates (Angst):
4.72046880 2.15476790 4.93894810
5.69253080 4.51760140 4.02668210
3.22974000 3.49493470 6.76697390
3.75129010 5.78694140 5.43164450
3.33391940 2.15070270 5.81817510
6.05938690 2.97203750 4.44811790
2.99813030 5.12228150 6.72925290
5.11329180 5.97308940 4.52516640
3.34949530 0.96907060 6.71522210
2.18465790 2.11912500 4.87042180
6.59256850 2.28874380 3.24362840
7.05143160 3.00183440 5.56118850
1.54735110 5.42166270 6.59291840
3.56895230 5.68244270 7.98445870
3.17582290 9.09597440 4.29101010
4.74219540 6.74073160 3.31371290
6.14818760 6.66457400 5.34600260
2.84144020 8.56866380 4.70705220
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3740647E+03 (-0.1428099E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -2858.78246668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04808910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01996482
eigenvalues EBANDS = -267.21388090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.06467628 eV
energy without entropy = 374.04471146 energy(sigma->0) = 374.05802134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707877E+03 (-0.3581339E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -2858.78246668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04808910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147642
eigenvalues EBANDS = -637.98306287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27700591 eV
energy without entropy = 3.27552949 energy(sigma->0) = 3.27651377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000108E+03 (-0.9968068E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -2858.78246668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04808910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449228
eigenvalues EBANDS = -738.00686879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73378415 eV
energy without entropy = -96.74827643 energy(sigma->0) = -96.73861491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533113E+01 (-0.4522552E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -2858.78246668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04808910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01809815
eigenvalues EBANDS = -742.54358807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26689756 eV
energy without entropy = -101.28499570 energy(sigma->0) = -101.27293027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8877536E-01 (-0.8873479E-01)
number of electron 49.9999949 magnetization
augmentation part 2.7012294 magnetization
Broyden mixing:
rms(total) = 0.22697E+01 rms(broyden)= 0.22688E+01
rms(prec ) = 0.27734E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -2858.78246668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04808910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01774027
eigenvalues EBANDS = -742.63200555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35567292 eV
energy without entropy = -101.37341319 energy(sigma->0) = -101.36158634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8675488E+01 (-0.3099269E+01)
number of electron 49.9999956 magnetization
augmentation part 2.1319148 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -2960.82335220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89230424
PAW double counting = 3155.40545234 -3093.79845712
entropy T*S EENTRO = 0.01781086
eigenvalues EBANDS = -637.27724621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68018494 eV
energy without entropy = -92.69799580 energy(sigma->0) = -92.68612189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8692613E+00 (-0.1721236E+00)
number of electron 49.9999957 magnetization
augmentation part 2.0463921 magnetization
Broyden mixing:
rms(total) = 0.47945E+00 rms(broyden)= 0.47939E+00
rms(prec ) = 0.58315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1128 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -2987.13783678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07272525
PAW double counting = 4869.20496811 -4807.72199916
entropy T*S EENTRO = 0.01561570
eigenvalues EBANDS = -612.14769994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81092367 eV
energy without entropy = -91.82653937 energy(sigma->0) = -91.81612890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3758760E+00 (-0.5440839E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0650861 magnetization
Broyden mixing:
rms(total) = 0.16259E+00 rms(broyden)= 0.16258E+00
rms(prec ) = 0.22141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1947 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3002.77197990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37996426
PAW double counting = 5639.14904239 -5577.67863668
entropy T*S EENTRO = 0.01425856
eigenvalues EBANDS = -597.43099947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43504770 eV
energy without entropy = -91.44930626 energy(sigma->0) = -91.43980055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8113850E-01 (-0.1313201E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0672887 magnetization
Broyden mixing:
rms(total) = 0.42298E-01 rms(broyden)= 0.42277E-01
rms(prec ) = 0.85019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
2.4335 1.0963 1.0963 1.6834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3018.48628947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38383429
PAW double counting = 5939.93862271 -5878.52119265
entropy T*S EENTRO = 0.01423256
eigenvalues EBANDS = -582.58641979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35390919 eV
energy without entropy = -91.36814176 energy(sigma->0) = -91.35865338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8217629E-02 (-0.4430343E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0567168 magnetization
Broyden mixing:
rms(total) = 0.29961E-01 rms(broyden)= 0.29949E-01
rms(prec ) = 0.52795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
2.4721 2.4721 0.9468 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3028.29879695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76923719
PAW double counting = 5951.82952354 -5890.42718056
entropy T*S EENTRO = 0.01459733
eigenvalues EBANDS = -573.13637528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34569157 eV
energy without entropy = -91.36028890 energy(sigma->0) = -91.35055734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4395144E-02 (-0.1188552E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0635730 magnetization
Broyden mixing:
rms(total) = 0.13250E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.29201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
2.7982 1.9321 1.9321 0.9505 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3029.52232764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68149401
PAW double counting = 5874.67585479 -5813.22794628
entropy T*S EENTRO = 0.01453517
eigenvalues EBANDS = -571.87499991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35008671 eV
energy without entropy = -91.36462188 energy(sigma->0) = -91.35493177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3216785E-02 (-0.2872987E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0642486 magnetization
Broyden mixing:
rms(total) = 0.11002E-01 rms(broyden)= 0.11001E-01
rms(prec ) = 0.19166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
3.5359 2.5386 2.0114 0.9876 0.9876 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3032.51130541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77762649
PAW double counting = 5889.48936933 -5828.03748333
entropy T*S EENTRO = 0.01449181
eigenvalues EBANDS = -568.98930553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35330349 eV
energy without entropy = -91.36779530 energy(sigma->0) = -91.35813410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.3510442E-02 (-0.1327709E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0620394 magnetization
Broyden mixing:
rms(total) = 0.42873E-02 rms(broyden)= 0.42847E-02
rms(prec ) = 0.88458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
4.2723 2.5376 2.1517 1.3736 0.9469 1.0621 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.07826635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79192541
PAW double counting = 5889.62802919 -5828.17697009
entropy T*S EENTRO = 0.01453740
eigenvalues EBANDS = -567.43937265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35681394 eV
energy without entropy = -91.37135134 energy(sigma->0) = -91.36165974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3263298E-02 (-0.6621776E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0613999 magnetization
Broyden mixing:
rms(total) = 0.35515E-02 rms(broyden)= 0.35490E-02
rms(prec ) = 0.57725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
5.3902 2.6517 2.2886 1.4884 0.9235 1.0928 1.0928 1.0602 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.71669920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79898000
PAW double counting = 5895.91935455 -5834.46966246
entropy T*S EENTRO = 0.01457591
eigenvalues EBANDS = -566.80992918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36007724 eV
energy without entropy = -91.37465314 energy(sigma->0) = -91.36493587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1329036E-02 (-0.1309319E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0610539 magnetization
Broyden mixing:
rms(total) = 0.33082E-02 rms(broyden)= 0.33079E-02
rms(prec ) = 0.47534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
6.2044 2.8309 2.3227 1.9453 1.2010 1.2010 0.9517 0.9517 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.89690534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80265618
PAW double counting = 5897.35281410 -5835.90438411
entropy T*S EENTRO = 0.01455621
eigenvalues EBANDS = -566.63344646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36140627 eV
energy without entropy = -91.37596249 energy(sigma->0) = -91.36625834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1456520E-02 (-0.3452709E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0621935 magnetization
Broyden mixing:
rms(total) = 0.18322E-02 rms(broyden)= 0.18296E-02
rms(prec ) = 0.26170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
6.9114 3.2642 2.5637 2.0037 1.1601 1.1601 1.2491 0.9493 0.9493 1.0715
1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.76543464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78902964
PAW double counting = 5891.02626721 -5829.57521996
entropy T*S EENTRO = 0.01452736
eigenvalues EBANDS = -566.75533555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36286279 eV
energy without entropy = -91.37739015 energy(sigma->0) = -91.36770525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3801137E-03 (-0.6925593E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0622254 magnetization
Broyden mixing:
rms(total) = 0.12433E-02 rms(broyden)= 0.12428E-02
rms(prec ) = 0.16193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
7.0157 3.4045 2.5698 2.2059 1.6198 1.0592 1.0592 1.1297 1.1297 0.9382
0.9382 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.78148054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78941246
PAW double counting = 5891.88436581 -5830.43384833
entropy T*S EENTRO = 0.01454618
eigenvalues EBANDS = -566.73954163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36324290 eV
energy without entropy = -91.37778909 energy(sigma->0) = -91.36809163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2195025E-03 (-0.3189964E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0621219 magnetization
Broyden mixing:
rms(total) = 0.88494E-03 rms(broyden)= 0.88467E-03
rms(prec ) = 0.10939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
7.3131 4.1735 2.6536 2.4401 1.8136 1.1604 1.1604 1.0848 1.0848 0.9104
0.9104 0.9678 0.9678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.74912936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78801080
PAW double counting = 5891.18508220 -5829.73451877
entropy T*S EENTRO = 0.01454702
eigenvalues EBANDS = -566.77075744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36346241 eV
energy without entropy = -91.37800943 energy(sigma->0) = -91.36831141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8328899E-04 (-0.1031246E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0619384 magnetization
Broyden mixing:
rms(total) = 0.35996E-03 rms(broyden)= 0.35975E-03
rms(prec ) = 0.47885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0478
7.5907 4.3871 2.7422 2.4237 1.9047 1.0219 1.0219 1.1838 1.1838 1.1458
1.1458 0.9818 0.9818 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.75840657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78889100
PAW double counting = 5892.11954698 -5830.66933816
entropy T*S EENTRO = 0.01454704
eigenvalues EBANDS = -566.76208913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36354570 eV
energy without entropy = -91.37809274 energy(sigma->0) = -91.36839471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3359851E-04 (-0.5943943E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0618721 magnetization
Broyden mixing:
rms(total) = 0.15961E-03 rms(broyden)= 0.15928E-03
rms(prec ) = 0.22743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0602
7.8165 4.6484 2.6872 2.6872 1.8744 1.8744 1.0126 1.0126 1.1598 1.1598
1.1079 1.1079 0.9328 0.9328 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.76238072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78935975
PAW double counting = 5892.40193225 -5830.95177331
entropy T*S EENTRO = 0.01454351
eigenvalues EBANDS = -566.75856392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36357929 eV
energy without entropy = -91.37812280 energy(sigma->0) = -91.36842713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1526349E-04 (-0.2504768E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0618762 magnetization
Broyden mixing:
rms(total) = 0.19282E-03 rms(broyden)= 0.19278E-03
rms(prec ) = 0.24181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0589
7.9569 4.8252 2.7848 2.7848 2.1242 1.8637 1.0557 1.0557 1.2021 1.2021
1.1113 1.1113 0.9279 0.9279 1.0042 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.75955689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78918998
PAW double counting = 5892.43764512 -5830.98745160
entropy T*S EENTRO = 0.01454344
eigenvalues EBANDS = -566.76126775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36359456 eV
energy without entropy = -91.37813800 energy(sigma->0) = -91.36844237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3355993E-05 (-0.6010214E-07)
number of electron 49.9999957 magnetization
augmentation part 2.0618762 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.26815195
-Hartree energ DENC = -3034.75889533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78914666
PAW double counting = 5892.40869103 -5830.95846784
entropy T*S EENTRO = 0.01454431
eigenvalues EBANDS = -566.76191989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36359791 eV
energy without entropy = -91.37814222 energy(sigma->0) = -91.36844602
--------------------------------------------------------------------------------------------------------
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 -79.7047 2 -79.7165 3 -79.7219 4 -79.7408 5 -93.1449
6 -93.1466 7 -93.1551 8 -93.1592 9 -39.6823 10 -39.6581
11 -39.6946 12 -39.6427 13 -39.6871 14 -39.6858 15 -40.4263
16 -39.6946 17 -39.6808 18 -40.4288
E-fermi : -5.7194 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3184 2.00000
2 -23.7984 2.00000
3 -23.7911 2.00000
4 -23.2477 2.00000
5 -14.2999 2.00000
6 -13.1041 2.00000
7 -13.0211 2.00000
8 -11.0734 2.00000
9 -10.2746 2.00000
10 -9.6526 2.00000
11 -9.3799 2.00000
12 -9.1786 2.00000
13 -9.1370 2.00000
14 -9.0561 2.00000
15 -8.7974 2.00000
16 -8.5128 2.00000
17 -8.1318 2.00000
18 -7.6747 2.00000
19 -7.6280 2.00000
20 -7.1762 2.00000
21 -6.9821 2.00000
22 -6.8590 2.00000
23 -6.2177 2.00241
24 -6.1724 2.00619
25 -5.8816 1.98564
26 0.1756 0.00000
27 0.3934 0.00000
28 0.5208 0.00000
29 0.5707 0.00000
30 0.7505 0.00000
31 1.2959 0.00000
32 1.4096 0.00000
33 1.4961 0.00000
34 1.5724 0.00000
35 1.7751 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3189 2.00000
2 -23.7988 2.00000
3 -23.7916 2.00000
4 -23.2483 2.00000
5 -14.3001 2.00000
6 -13.1046 2.00000
7 -13.0213 2.00000
8 -11.0740 2.00000
9 -10.2729 2.00000
10 -9.6548 2.00000
11 -9.3797 2.00000
12 -9.1798 2.00000
13 -9.1376 2.00000
14 -9.0565 2.00000
15 -8.7976 2.00000
16 -8.5132 2.00000
17 -8.1325 2.00000
18 -7.6752 2.00000
19 -7.6291 2.00000
20 -7.1774 2.00000
21 -6.9828 2.00000
22 -6.8600 2.00000
23 -6.2152 2.00254
24 -6.1721 2.00624
25 -5.8889 2.00253
26 0.3018 0.00000
27 0.3414 0.00000
28 0.5587 0.00000
29 0.6842 0.00000
30 0.7336 0.00000
31 0.9599 0.00000
32 1.4057 0.00000
33 1.5404 0.00000
34 1.6741 0.00000
35 1.6978 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3189 2.00000
2 -23.7989 2.00000
3 -23.7916 2.00000
4 -23.2482 2.00000
5 -14.2995 2.00000
6 -13.1059 2.00000
7 -13.0216 2.00000
8 -11.0728 2.00000
9 -10.2495 2.00000
10 -9.6289 2.00000
11 -9.4611 2.00000
12 -9.2898 2.00000
13 -9.1536 2.00000
14 -8.9244 2.00000
15 -8.7363 2.00000
16 -8.5136 2.00000
17 -8.1621 2.00000
18 -7.6744 2.00000
19 -7.6283 2.00000
20 -7.1782 2.00000
21 -6.9813 2.00000
22 -6.8712 2.00000
23 -6.2183 2.00237
24 -6.1748 2.00592
25 -5.8785 1.97791
26 0.2652 0.00000
27 0.4393 0.00000
28 0.4925 0.00000
29 0.6550 0.00000
30 0.9351 0.00000
31 1.0661 0.00000
32 1.2881 0.00000
33 1.5077 0.00000
34 1.5993 0.00000
35 1.7137 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3189 2.00000
2 -23.7988 2.00000
3 -23.7916 2.00000
4 -23.2483 2.00000
5 -14.3001 2.00000
6 -13.1044 2.00000
7 -13.0214 2.00000
8 -11.0739 2.00000
9 -10.2746 2.00000
10 -9.6531 2.00000
11 -9.3803 2.00000
12 -9.1791 2.00000
13 -9.1376 2.00000
14 -9.0570 2.00000
15 -8.7978 2.00000
16 -8.5123 2.00000
17 -8.1328 2.00000
18 -7.6753 2.00000
19 -7.6290 2.00000
20 -7.1776 2.00000
21 -6.9815 2.00000
22 -6.8598 2.00000
23 -6.2182 2.00238
24 -6.1742 2.00599
25 -5.8835 1.99031
26 0.2697 0.00000
27 0.4362 0.00000
28 0.5113 0.00000
29 0.6778 0.00000
30 0.7420 0.00000
31 0.8596 0.00000
32 1.3101 0.00000
33 1.5443 0.00000
34 1.6670 0.00000
35 1.7530 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3189 2.00000
2 -23.7987 2.00000
3 -23.7916 2.00000
4 -23.2483 2.00000
5 -14.2995 2.00000
6 -13.1061 2.00000
7 -13.0216 2.00000
8 -11.0727 2.00000
9 -10.2476 2.00000
10 -9.6307 2.00000
11 -9.4606 2.00000
12 -9.2897 2.00000
13 -9.1543 2.00000
14 -8.9244 2.00000
15 -8.7360 2.00000
16 -8.5134 2.00000
17 -8.1623 2.00000
18 -7.6743 2.00000
19 -7.6284 2.00000
20 -7.1785 2.00000
21 -6.9814 2.00000
22 -6.8710 2.00000
23 -6.2158 2.00251
24 -6.1732 2.00610
25 -5.8852 1.99416
26 0.3255 0.00000
27 0.5248 0.00000
28 0.5401 0.00000
29 0.6501 0.00000
30 0.9139 0.00000
31 1.0868 0.00000
32 1.2443 0.00000
33 1.4543 0.00000
34 1.5049 0.00000
35 1.6367 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3188 2.00000
2 -23.7988 2.00000
3 -23.7917 2.00000
4 -23.2482 2.00000
5 -14.2995 2.00000
6 -13.1059 2.00000
7 -13.0215 2.00000
8 -11.0729 2.00000
9 -10.2493 2.00000
10 -9.6289 2.00000
11 -9.4610 2.00000
12 -9.2897 2.00000
13 -9.1542 2.00000
14 -8.9247 2.00000
15 -8.7362 2.00000
16 -8.5127 2.00000
17 -8.1627 2.00000
18 -7.6744 2.00000
19 -7.6284 2.00000
20 -7.1784 2.00000
21 -6.9802 2.00000
22 -6.8708 2.00000
23 -6.2181 2.00238
24 -6.1756 2.00582
25 -5.8797 1.98095
26 0.3596 0.00000
27 0.3910 0.00000
28 0.5591 0.00000
29 0.7064 0.00000
30 0.9263 0.00000
31 1.0320 0.00000
32 1.2509 0.00000
33 1.3723 0.00000
34 1.5396 0.00000
35 1.7286 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3188 2.00000
2 -23.7989 2.00000
3 -23.7914 2.00000
4 -23.2483 2.00000
5 -14.3001 2.00000
6 -13.1046 2.00000
7 -13.0213 2.00000
8 -11.0740 2.00000
9 -10.2726 2.00000
10 -9.6547 2.00000
11 -9.3797 2.00000
12 -9.1799 2.00000
13 -9.1376 2.00000
14 -9.0571 2.00000
15 -8.7975 2.00000
16 -8.5121 2.00000
17 -8.1330 2.00000
18 -7.6752 2.00000
19 -7.6292 2.00000
20 -7.1779 2.00000
21 -6.9817 2.00000
22 -6.8596 2.00000
23 -6.2150 2.00256
24 -6.1730 2.00612
25 -5.8901 2.00512
26 0.2887 0.00000
27 0.4034 0.00000
28 0.5281 0.00000
29 0.7277 0.00000
30 0.8623 0.00000
31 1.0719 0.00000
32 1.1890 0.00000
33 1.4017 0.00000
34 1.6101 0.00000
35 1.7474 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3185 2.00000
2 -23.7984 2.00000
3 -23.7912 2.00000
4 -23.2479 2.00000
5 -14.2994 2.00000
6 -13.1059 2.00000
7 -13.0213 2.00000
8 -11.0723 2.00000
9 -10.2471 2.00000
10 -9.6304 2.00000
11 -9.4601 2.00000
12 -9.2893 2.00000
13 -9.1545 2.00000
14 -8.9242 2.00000
15 -8.7357 2.00000
16 -8.5121 2.00000
17 -8.1625 2.00000
18 -7.6736 2.00000
19 -7.6279 2.00000
20 -7.1781 2.00000
21 -6.9800 2.00000
22 -6.8700 2.00000
23 -6.2150 2.00255
24 -6.1738 2.00602
25 -5.8856 1.99527
26 0.3519 0.00000
27 0.4826 0.00000
28 0.5532 0.00000
29 0.6745 0.00000
30 1.0234 0.00000
31 1.2140 0.00000
32 1.2440 0.00000
33 1.4317 0.00000
34 1.5443 0.00000
35 1.6321 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
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.031 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.086
0.002 -0.003 -0.037 0.065 -10.350 0.050 -0.086 12.795
0.049 -0.062 12.661 -0.017 0.050 -15.559 0.023 -0.067
0.024 -0.031 -0.017 12.669 -0.086 0.023 -15.570 0.116
-0.003 0.004 0.050 -0.086 12.795 -0.067 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.065 -0.010 0.055 0.026 -0.004
0.576 0.140 0.126 0.061 -0.008 0.025 0.012 -0.002
0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051
0.065 0.061 -0.029 2.296 -0.124 -0.018 0.289 -0.088
-0.010 -0.008 0.073 -0.124 2.468 0.051 -0.088 0.415
0.055 0.025 0.276 -0.018 0.051 0.038 -0.005 0.014
0.026 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.025
-0.004 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 116.49993 1226.56093 -275.79481 -37.50802 -40.33091 -736.18515
Hartree 816.83819 1676.25022 541.66713 -33.36532 -25.32200 -475.22125
E(xc) -204.55049 -203.96760 -204.77938 0.04908 -0.09689 -0.67251
Local -1512.46242 -3460.72866 -854.61019 72.93996 61.80200 1185.52970
n-local 14.83750 14.17228 15.22275 -0.40266 0.35727 1.03505
augment 7.63621 6.96686 7.94295 0.00259 0.05064 0.79944
Kinetic 750.51212 730.43474 759.72601 -1.82304 3.39428 24.60583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1559049 -2.7781728 -3.0924895 -0.1074124 -0.1455974 -0.1088916
in kB -5.0563193 -4.4511255 -4.9547165 -0.1720937 -0.2332729 -0.1744637
external PRESSURE = -4.8207204 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.581E+02 0.361E+02 -.199E+03 -.659E+02 -.964E+00 0.159E+02 0.775E+01 0.756E-04 0.549E-04 0.103E-03
-.127E+03 -.446E+02 0.163E+03 0.131E+03 0.464E+02 -.181E+03 -.404E+01 -.171E+01 0.184E+02 0.948E-04 0.197E-03 -.365E-03
0.816E+02 0.583E+02 -.189E+03 -.790E+02 -.641E+02 0.208E+03 -.260E+01 0.583E+01 -.192E+02 -.532E-04 -.246E-04 0.395E-03
0.877E+02 -.157E+03 0.160E+02 -.996E+02 0.167E+03 -.241E+02 0.120E+02 -.946E+01 0.805E+01 -.483E-04 0.245E-03 -.220E-04
0.114E+03 0.139E+03 -.182E+02 -.116E+03 -.141E+03 0.180E+02 0.252E+01 0.244E+01 0.189E+00 -.320E-03 0.162E-03 0.405E-03
-.166E+03 0.807E+02 0.404E+02 0.169E+03 -.818E+02 -.403E+02 -.340E+01 0.110E+01 -.402E-01 0.217E-03 0.439E-03 -.193E-03
0.107E+03 -.914E+02 -.131E+03 -.108E+03 0.931E+02 0.134E+03 0.164E+01 -.167E+01 -.212E+01 0.152E-03 -.841E-04 -.731E-04
-.762E+02 -.155E+03 0.582E+02 0.777E+02 0.158E+03 -.589E+02 -.163E+01 -.308E+01 0.806E+00 -.134E-03 -.201E-03 0.136E-04
0.906E+01 0.410E+02 -.309E+02 -.902E+01 -.436E+02 0.329E+02 -.373E-01 0.257E+01 -.195E+01 -.367E-04 -.434E-04 0.468E-04
0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.762E-01 0.201E+01 -.436E-04 -.193E-05 0.166E-04
-.291E+02 0.259E+02 0.396E+02 0.303E+02 -.273E+02 -.422E+02 -.115E+01 0.148E+01 0.262E+01 0.298E-04 -.213E-05 -.548E-04
-.454E+02 0.855E+01 -.283E+02 0.475E+02 -.851E+01 0.306E+02 -.210E+01 -.608E-01 -.234E+01 0.412E-04 0.263E-04 0.295E-04
0.507E+02 -.166E+02 -.875E+01 -.538E+02 0.172E+02 0.847E+01 0.310E+01 -.643E+00 0.296E+00 -.558E-05 -.182E-05 0.341E-04
-.616E+01 -.238E+02 -.486E+02 0.737E+01 0.250E+02 0.513E+02 -.122E+01 -.120E+01 -.269E+01 0.953E-05 0.189E-04 0.315E-04
0.467E+00 -.131E+02 0.207E+02 0.179E+01 0.167E+02 -.235E+02 -.225E+01 -.354E+01 0.282E+01 0.167E-04 -.335E-04 0.324E-04
0.312E+01 -.322E+02 0.428E+02 -.393E+01 0.339E+02 -.455E+02 0.823E+00 -.168E+01 0.265E+01 0.711E-05 0.143E-04 -.187E-04
-.390E+02 -.329E+02 -.185E+02 0.411E+02 0.343E+02 0.202E+02 -.218E+01 -.147E+01 -.173E+01 -.262E-04 0.326E-05 0.379E-05
0.214E+02 0.644E+01 -.479E+01 -.237E+02 -.100E+02 0.761E+01 0.226E+01 0.357E+01 -.280E+01 0.487E-04 0.113E-04 0.133E-04
-----------------------------------------------------------------------------------------------
-.319E+01 -.846E+01 -.127E+02 -.139E-12 0.888E-13 0.400E-13 0.316E+01 0.844E+01 0.127E+02 0.247E-04 0.779E-03 0.397E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72047 2.15477 4.93895 0.056214 0.022659 -0.021922
5.69253 4.51760 4.02668 -0.023510 0.019055 0.015685
3.22974 3.49493 6.76697 0.008586 -0.059848 -0.026818
3.75129 5.78694 5.43164 0.080775 0.033696 -0.087407
3.33392 2.15070 5.81818 -0.016293 0.035277 0.040604
6.05939 2.97204 4.44812 -0.016252 -0.036349 0.017842
2.99813 5.12228 6.72925 -0.027478 0.032406 0.039329
5.11329 5.97309 4.52517 -0.069391 -0.035275 0.049339
3.34950 0.96907 6.71522 0.000131 0.004187 0.016393
2.18466 2.11912 4.87042 0.001366 -0.005323 0.007347
6.59257 2.28874 3.24363 -0.004300 -0.002420 0.002576
7.05143 3.00183 5.56119 -0.005805 -0.020136 -0.002490
1.54735 5.42166 6.59292 0.006054 -0.006633 0.007165
3.56895 5.68244 7.98446 -0.008625 -0.018057 -0.008206
3.17582 9.09597 4.29101 0.010617 0.032977 -0.027820
4.74220 6.74073 3.31371 0.018374 0.027539 -0.020145
6.14819 6.66457 5.34600 0.005671 -0.010364 -0.016698
2.84144 8.56866 4.70705 -0.016136 -0.013389 0.015228
-----------------------------------------------------------------------------------
total drift: -0.029015 -0.018177 0.017063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3635979139 eV
energy without entropy= -91.3781422250 energy(sigma->0) = -91.36844602
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.673 0.955 0.305 1.932
6 0.671 0.955 0.306 1.933
7 0.673 0.957 0.307 1.937
8 0.672 0.954 0.305 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.023
User time (sec): 158.211
System time (sec): 0.812
Elapsed time (sec): 159.559
Maximum memory used (kb): 892312.
Average memory used (kb): N/A
Minor page faults: 143138
Major page faults: 0
Voluntary context switches: 3987