iterations/neb0_image09_iter63_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:25:01
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 0.212 0.494- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.329 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.585 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.103 0.682- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.655- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.76
16 0.476 0.678 0.329- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.76
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)
0.472398560 0.212324140 0.494445710
0.559988480 0.451601630 0.402247950
0.329210960 0.355215830 0.674548890
0.367893880 0.585366010 0.538756340
0.336213480 0.216203120 0.586438340
0.603029540 0.298837130 0.445070590
0.296562640 0.516336200 0.669301290
0.506601840 0.599038310 0.451154280
0.340292750 0.102601840 0.681892960
0.218118140 0.208964350 0.496076840
0.658683270 0.232018300 0.324823190
0.701990720 0.307013720 0.556344510
0.150209790 0.538387670 0.655396640
0.351215930 0.576894970 0.793644620
0.323698700 0.877983070 0.412851830
0.476193440 0.677953720 0.329404920
0.610533020 0.663753150 0.536190150
0.307251020 0.852024780 0.482468930
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)
0.47239856 0.21232414 0.49444571
0.55998848 0.45160163 0.40224795
0.32921096 0.35521583 0.67454889
0.36789388 0.58536601 0.53875634
0.33621348 0.21620312 0.58643834
0.60302954 0.29883713 0.44507059
0.29656264 0.51633620 0.66930129
0.50660184 0.59903831 0.45115428
0.34029275 0.10260184 0.68189296
0.21811814 0.20896435 0.49607684
0.65868327 0.23201830 0.32482319
0.70199072 0.30701372 0.55634451
0.15020979 0.53838767 0.65539664
0.35121593 0.57689497 0.79364462
0.32369870 0.87798307 0.41285183
0.47619344 0.67795372 0.32940492
0.61053302 0.66375315 0.53619015
0.30725102 0.85202478 0.48246893
position of ions in cartesian coordinates (Angst):
4.72398560 2.12324140 4.94445710
5.59988480 4.51601630 4.02247950
3.29210960 3.55215830 6.74548890
3.67893880 5.85366010 5.38756340
3.36213480 2.16203120 5.86438340
6.03029540 2.98837130 4.45070590
2.96562640 5.16336200 6.69301290
5.06601840 5.99038310 4.51154280
3.40292750 1.02601840 6.81892960
2.18118140 2.08964350 4.96076840
6.58683270 2.32018300 3.24823190
7.01990720 3.07013720 5.56344510
1.50209790 5.38387670 6.55396640
3.51215930 5.76894970 7.93644620
3.23698700 8.77983070 4.12851830
4.76193440 6.77953720 3.29404920
6.10533020 6.63753150 5.36190150
3.07251020 8.52024780 4.82468930
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4065 (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) : 0.3747386E+03 (-0.1428029E+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 = 1079.76838364
-Hartree energ DENC = -2871.20494773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08952394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01653710
eigenvalues EBANDS = -266.65574983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.73856511 eV
energy without entropy = 374.72202801 energy(sigma->0) = 374.73305275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721739E+03 (-0.3598023E+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 = 1079.76838364
-Hartree energ DENC = -2871.20494773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08952394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00535789
eigenvalues EBANDS = -638.81851187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.56462387 eV
energy without entropy = 2.55926598 energy(sigma->0) = 2.56283790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9924288E+02 (-0.9890601E+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 = 1079.76838364
-Hartree energ DENC = -2871.20494773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08952394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01435458
eigenvalues EBANDS = -738.07038897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67825654 eV
energy without entropy = -96.69261113 energy(sigma->0) = -96.68304141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4537885E+01 (-0.4528667E+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 = 1079.76838364
-Hartree energ DENC = -2871.20494773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08952394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838119
eigenvalues EBANDS = -742.61230108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21614204 eV
energy without entropy = -101.23452323 energy(sigma->0) = -101.22226911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8992090E-01 (-0.8988210E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6982557 magnetization
Broyden mixing:
rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.27709E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -2871.20494773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08952394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01806654
eigenvalues EBANDS = -742.70190732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30606294 eV
energy without entropy = -101.32412948 energy(sigma->0) = -101.31208512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8645864E+01 (-0.3085752E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1304349 magnetization
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -2973.15893466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91199338
PAW double counting = 3156.77380193 -3095.16423019
entropy T*S EENTRO = 0.01683608
eigenvalues EBANDS = -637.44320028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66019890 eV
energy without entropy = -92.67703498 energy(sigma->0) = -92.66581093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8620775E+00 (-0.1717850E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0438786 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1157 1.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -2999.63136117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08782100
PAW double counting = 4875.15114926 -4813.66717038
entropy T*S EENTRO = 0.01507059
eigenvalues EBANDS = -612.15716556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79812143 eV
energy without entropy = -91.81319203 energy(sigma->0) = -91.80314496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764767E+00 (-0.5448449E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0632921 magnetization
Broyden mixing:
rms(total) = 0.16287E+00 rms(broyden)= 0.16286E+00
rms(prec ) = 0.22245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1948 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3015.25714616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38414642
PAW double counting = 5645.17771779 -5583.70396024
entropy T*S EENTRO = 0.01397374
eigenvalues EBANDS = -597.43991114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42164475 eV
energy without entropy = -91.43561849 energy(sigma->0) = -91.42630267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8293925E-01 (-0.1303334E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0653147 magnetization
Broyden mixing:
rms(total) = 0.42246E-01 rms(broyden)= 0.42225E-01
rms(prec ) = 0.85954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
2.4488 1.0967 1.0967 1.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3031.12104024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38869612
PAW double counting = 5947.31610069 -5885.89583756
entropy T*S EENTRO = 0.01394904
eigenvalues EBANDS = -582.44410839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33870550 eV
energy without entropy = -91.35265454 energy(sigma->0) = -91.34335518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9026584E-02 (-0.4569871E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0546985 magnetization
Broyden mixing:
rms(total) = 0.30387E-01 rms(broyden)= 0.30375E-01
rms(prec ) = 0.53531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
2.5078 2.5078 0.9550 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3041.17277794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78153440
PAW double counting = 5961.37563124 -5899.97006852
entropy T*S EENTRO = 0.01425066
eigenvalues EBANDS = -572.76178358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32967892 eV
energy without entropy = -91.34392957 energy(sigma->0) = -91.33442913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4718363E-02 (-0.1381395E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0623974 magnetization
Broyden mixing:
rms(total) = 0.15526E-01 rms(broyden)= 0.15517E-01
rms(prec ) = 0.30487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6806
2.8271 2.0002 2.0002 0.9484 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3042.38969862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67834229
PAW double counting = 5874.39248310 -5812.93794796
entropy T*S EENTRO = 0.01419994
eigenvalues EBANDS = -571.49531086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33439728 eV
energy without entropy = -91.34859722 energy(sigma->0) = -91.33913059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2904902E-02 (-0.3061351E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0624605 magnetization
Broyden mixing:
rms(total) = 0.11320E-01 rms(broyden)= 0.11320E-01
rms(prec ) = 0.19392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
3.6412 2.5416 2.0419 1.1497 1.1497 0.9685 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3045.46723107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78489673
PAW double counting = 5897.26454857 -5835.80844422
entropy T*S EENTRO = 0.01415329
eigenvalues EBANDS = -568.52876031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33730218 eV
energy without entropy = -91.35145547 energy(sigma->0) = -91.34201994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3780958E-02 (-0.1666525E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0596458 magnetization
Broyden mixing:
rms(total) = 0.44152E-02 rms(broyden)= 0.44111E-02
rms(prec ) = 0.88245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
4.3525 2.4976 2.2598 1.4656 0.9535 1.0628 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.08798434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80227243
PAW double counting = 5898.35183956 -5836.89744303
entropy T*S EENTRO = 0.01419766
eigenvalues EBANDS = -566.92750025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34108314 eV
energy without entropy = -91.35528080 energy(sigma->0) = -91.34581569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3441322E-02 (-0.6114311E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0596026 magnetization
Broyden mixing:
rms(total) = 0.31746E-02 rms(broyden)= 0.31727E-02
rms(prec ) = 0.53132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
5.5459 2.6694 2.3568 1.5971 0.9154 1.0711 1.0711 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.64469997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80581694
PAW double counting = 5903.54639053 -5842.09224799
entropy T*S EENTRO = 0.01423995
eigenvalues EBANDS = -566.37755875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34452446 eV
energy without entropy = -91.35876441 energy(sigma->0) = -91.34927111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1371364E-02 (-0.1393700E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0590623 magnetization
Broyden mixing:
rms(total) = 0.34158E-02 rms(broyden)= 0.34154E-02
rms(prec ) = 0.47643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
6.0449 2.7256 2.2138 1.9475 1.2344 1.2344 0.9468 0.9468 1.1328 1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.85740254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81106855
PAW double counting = 5905.25045075 -5843.79811598
entropy T*S EENTRO = 0.01422127
eigenvalues EBANDS = -566.16965271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34589582 eV
energy without entropy = -91.36011709 energy(sigma->0) = -91.35063625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1315340E-02 (-0.3514808E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0602037 magnetization
Broyden mixing:
rms(total) = 0.20367E-02 rms(broyden)= 0.20344E-02
rms(prec ) = 0.28431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
6.8603 3.1957 2.5209 1.9808 1.1553 1.1553 1.1872 0.9562 0.9562 1.0051
1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.68334256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79608507
PAW double counting = 5897.45238314 -5835.99709988
entropy T*S EENTRO = 0.01418509
eigenvalues EBANDS = -566.33295685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34721116 eV
energy without entropy = -91.36139626 energy(sigma->0) = -91.35193953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2999202E-03 (-0.4313155E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0601635 magnetization
Broyden mixing:
rms(total) = 0.13836E-02 rms(broyden)= 0.13834E-02
rms(prec ) = 0.18200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9653
6.9710 3.2326 2.5230 2.2079 1.0652 1.0652 1.4339 1.1238 1.1238 0.9146
0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.70700564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79691384
PAW double counting = 5898.94263969 -5837.48798790
entropy T*S EENTRO = 0.01420471
eigenvalues EBANDS = -566.30981061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34751108 eV
energy without entropy = -91.36171579 energy(sigma->0) = -91.35224599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2644605E-03 (-0.6446724E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0602344 magnetization
Broyden mixing:
rms(total) = 0.13282E-02 rms(broyden)= 0.13275E-02
rms(prec ) = 0.16530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0121
7.2911 3.9963 2.5453 2.3814 1.7983 1.1299 1.1299 1.0579 1.0579 0.9186
0.9186 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.65169481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79404817
PAW double counting = 5898.32420241 -5836.86911923
entropy T*S EENTRO = 0.01421675
eigenvalues EBANDS = -566.36296366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34777554 eV
energy without entropy = -91.36199229 energy(sigma->0) = -91.35251446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8661546E-04 (-0.1205135E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0600254 magnetization
Broyden mixing:
rms(total) = 0.60903E-03 rms(broyden)= 0.60888E-03
rms(prec ) = 0.77745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.6079 4.3023 2.7174 2.4022 1.8965 0.9934 0.9934 1.1629 1.1629 1.0537
1.0537 0.9336 0.9505 0.9505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.67113035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79568900
PAW double counting = 5899.45855839 -5838.00410317
entropy T*S EENTRO = 0.01421208
eigenvalues EBANDS = -566.34462294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34786216 eV
energy without entropy = -91.36207424 energy(sigma->0) = -91.35259952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3676731E-04 (-0.1096004E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0598700 magnetization
Broyden mixing:
rms(total) = 0.17059E-03 rms(broyden)= 0.16974E-03
rms(prec ) = 0.25364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
7.8479 4.6139 2.7737 2.5633 1.8965 1.8965 1.0014 1.0014 1.1444 1.1444
1.0648 1.0648 0.9187 0.9187 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.68220160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79656492
PAW double counting = 5899.86839087 -5838.41415032
entropy T*S EENTRO = 0.01420793
eigenvalues EBANDS = -566.33424556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34789893 eV
energy without entropy = -91.36210685 energy(sigma->0) = -91.35263490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.2612115E-04 (-0.4177452E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0598804 magnetization
Broyden mixing:
rms(total) = 0.17508E-03 rms(broyden)= 0.17499E-03
rms(prec ) = 0.22153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0339
7.9272 4.9034 2.8817 2.7061 2.1892 1.8651 1.0000 1.0000 1.1531 1.1531
1.0451 1.0451 0.9214 0.9214 0.9155 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.67582962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79623965
PAW double counting = 5899.93809665 -5838.48384678
entropy T*S EENTRO = 0.01420644
eigenvalues EBANDS = -566.34032622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34792505 eV
energy without entropy = -91.36213149 energy(sigma->0) = -91.35266053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4075820E-05 (-0.8290750E-07)
number of electron 49.9999983 magnetization
augmentation part 2.0598804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.76838364
-Hartree energ DENC = -3047.67823864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79639003
PAW double counting = 5899.97227200 -5838.51803616
entropy T*S EENTRO = 0.01420735
eigenvalues EBANDS = -566.33805853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34792912 eV
energy without entropy = -91.36213648 energy(sigma->0) = -91.35266491
--------------------------------------------------------------------------------------------------------
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 -79.6906 2 -79.7024 3 -79.7305 4 -79.7196 5 -93.1482
6 -93.1318 7 -93.1491 8 -93.1348 9 -39.6941 10 -39.6667
11 -39.6922 12 -39.6383 13 -39.7029 14 -39.6964 15 -40.3215
16 -39.6856 17 -39.6571 18 -40.3313
E-fermi : -5.7223 XC(G=0): -2.5956 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3212 2.00000
2 -23.7980 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.568 0.055 0.026 -0.003 -0.069 -0.033 0.004
-0.043 0.055 -10.249 0.013 -0.036 12.661 -0.017 0.049
-0.021 0.026 0.013 -10.256 0.065 -0.017 12.669 -0.087
0.002 -0.003 -0.036 0.065 -10.342 0.049 -0.087 12.785
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-0.003 0.004 0.049 -0.087 12.785 -0.065 0.117 -15.726
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.150 0.070 -0.009 0.061 0.028 -0.004
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0.150 0.139 2.265 -0.028 0.072 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 78.77445 1261.32834 -260.33653 -79.95152 -61.18486 -726.16498
Hartree 788.21793 1708.69171 550.76336 -58.64683 -40.87162 -470.09614
E(xc) -204.60956 -204.00942 -204.68695 -0.05663 -0.09149 -0.63380
Local -1447.72804 -3530.09328 -875.66318 137.49842 98.55526 1171.66460
n-local 15.36216 14.49656 15.01647 0.00715 0.20262 0.69832
augment 7.61133 6.96293 7.89248 0.05248 0.06109 0.78890
Kinetic 751.93829 732.46733 756.31263 1.02977 3.18114 23.58662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9003829 -2.6227684 -3.1686726 -0.0671663 -0.1478545 -0.1564727
in kB -4.6469277 -4.2021401 -5.0767754 -0.1076123 -0.2368891 -0.2506970
external PRESSURE = -4.6419477 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.189E+03 0.588E+02 0.364E+02 -.207E+03 -.672E+02 -.102E+01 0.175E+02 0.845E+01 0.819E-04 0.161E-03 0.210E-03
-.118E+03 -.407E+02 0.166E+03 0.120E+03 0.417E+02 -.185E+03 -.202E+01 -.936E+00 0.183E+02 0.222E-03 0.203E-03 -.606E-03
0.711E+02 0.536E+02 -.189E+03 -.661E+02 -.582E+02 0.208E+03 -.506E+01 0.452E+01 -.182E+02 -.272E-04 -.962E-04 0.717E-03
0.960E+02 -.157E+03 0.215E+02 -.109E+03 0.168E+03 -.304E+02 0.131E+02 -.108E+02 0.875E+01 0.129E-04 0.144E-03 0.573E-04
0.113E+03 0.140E+03 -.264E+02 -.116E+03 -.143E+03 0.264E+02 0.258E+01 0.230E+01 -.190E-01 -.449E-03 0.458E-03 0.707E-03
-.169E+03 0.768E+02 0.412E+02 0.172E+03 -.778E+02 -.411E+02 -.330E+01 0.101E+01 -.134E+00 0.257E-03 0.808E-03 -.331E-03
0.112E+03 -.878E+02 -.131E+03 -.114E+03 0.895E+02 0.133E+03 0.163E+01 -.179E+01 -.193E+01 0.114E-03 -.563E-03 0.199E-03
-.807E+02 -.152E+03 0.588E+02 0.825E+02 0.155E+03 -.594E+02 -.181E+01 -.295E+01 0.573E+00 0.223E-03 -.451E-03 -.250E-03
0.824E+01 0.401E+02 -.329E+02 -.814E+01 -.425E+02 0.349E+02 -.919E-01 0.246E+01 -.207E+01 -.446E-04 -.172E-04 0.566E-04
0.460E+02 0.168E+02 0.247E+02 -.485E+02 -.170E+02 -.267E+02 0.251E+01 0.163E+00 0.193E+01 -.489E-04 0.983E-05 0.361E-04
-.300E+02 0.252E+02 0.396E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.145E+01 0.262E+01 0.344E-04 0.217E-04 -.634E-04
-.460E+02 0.700E+01 -.282E+02 0.480E+02 -.686E+01 0.306E+02 -.209E+01 -.173E+00 -.234E+01 0.448E-04 0.479E-04 0.247E-04
0.515E+02 -.143E+02 -.858E+01 -.547E+02 0.148E+02 0.829E+01 0.314E+01 -.479E+00 0.308E+00 -.198E-04 -.283E-04 0.514E-04
-.505E+01 -.248E+02 -.485E+02 0.621E+01 0.261E+02 0.512E+02 -.118E+01 -.130E+01 -.267E+01 0.716E-05 -.777E-05 0.463E-04
0.539E+01 -.125E+02 0.287E+02 -.442E+01 0.141E+02 -.329E+02 -.105E+01 -.166E+01 0.450E+01 0.236E-04 -.969E-05 0.481E-04
0.663E+00 -.320E+02 0.431E+02 -.132E+01 0.337E+02 -.457E+02 0.670E+00 -.172E+01 0.266E+01 0.341E-04 0.423E-05 -.384E-04
-.399E+02 -.319E+02 -.194E+02 0.421E+02 0.333E+02 0.212E+02 -.219E+01 -.137E+01 -.179E+01 -.281E-05 -.844E-05 -.114E-04
0.160E+02 -.434E+01 -.127E+02 -.170E+02 0.279E+01 0.169E+02 0.108E+01 0.170E+01 -.449E+01 0.407E-04 0.254E-04 -.185E-04
-----------------------------------------------------------------------------------------------
-.373E+01 -.798E+01 -.144E+02 -.213E-13 0.804E-13 0.284E-13 0.371E+01 0.795E+01 0.144E+02 0.504E-03 0.702E-03 0.833E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72399 2.12324 4.94446 -0.020901 0.003221 0.022483
5.59988 4.51602 4.02248 -0.004293 -0.013736 -0.017379
3.29211 3.55216 6.74549 -0.010531 -0.026169 0.028568
3.67894 5.85366 5.38756 0.087686 0.028987 -0.113630
3.36213 2.16203 5.86438 0.001116 0.011375 0.011715
6.03030 2.98837 4.45071 0.015654 0.026811 -0.010065
2.96563 5.16336 6.69301 -0.030157 -0.030016 0.038934
5.06602 5.99038 4.51154 -0.016861 0.004169 0.008696
3.40293 1.02602 6.81893 0.007138 -0.003697 0.005838
2.18118 2.08964 4.96077 -0.004769 -0.013137 -0.012898
6.58683 2.32018 3.24823 0.000833 -0.006777 0.012882
7.01991 3.07014 5.56345 0.003676 -0.032512 -0.004678
1.50210 5.38388 6.55397 -0.013311 -0.010905 0.020883
3.51216 5.76895 7.93645 -0.014359 -0.019465 0.020763
3.23699 8.77983 4.12852 -0.083187 -0.055167 0.304617
4.76193 6.77954 3.29405 0.012920 -0.009054 -0.000868
6.10533 6.63753 5.36190 0.019772 0.000532 -0.010691
3.07251 8.52025 4.82469 0.049574 0.145538 -0.305170
-----------------------------------------------------------------------------------
total drift: -0.014251 -0.024905 -0.009585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3479291244 eV
energy without entropy= -91.3621364752 energy(sigma->0) = -91.35266491
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.236 2.975 0.005 4.215
3 1.236 2.972 0.005 4.213
4 1.236 2.975 0.005 4.216
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.934
7 0.673 0.959 0.307 1.939
8 0.673 0.956 0.305 1.934
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 0.155 0.001 0.000 0.156
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.935
User time (sec): 158.060
System time (sec): 0.876
Elapsed time (sec): 159.393
Maximum memory used (kb): 889152.
Average memory used (kb): N/A
Minor page faults: 165369
Major page faults: 0
Voluntary context switches: 4424