iterations/neb0_image01_iter244_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 07:53:36
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 0.463 0.259 0.479- 5 1.64 6 1.64
2 0.555 0.478 0.349- 6 1.64 8 1.65
3 0.322 0.371 0.681- 5 1.64 7 1.65
4 0.271 0.635 0.624- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.331 0.120 0.644- 5 1.49
10 0.209 0.259 0.480- 5 1.49
11 0.664 0.251 0.327- 6 1.49
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.748- 7 1.49
14 0.322 0.545 0.862- 7 1.49
15 0.406 0.680 0.308- 8 1.49
16 0.648 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.359 0.676 0.614- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.462774900 0.258907170 0.479254370
0.555492480 0.477668070 0.349470050
0.322108920 0.370996870 0.681229980
0.270766250 0.634980620 0.624319190
0.327216510 0.249679260 0.570703880
0.596252800 0.338271570 0.425992640
0.253895340 0.511959160 0.733380090
0.540207030 0.641293090 0.359053390
0.331032740 0.120337290 0.644495540
0.208767900 0.259055880 0.480278910
0.663981420 0.250620660 0.326983100
0.683247230 0.370877360 0.542825140
0.107005810 0.493959970 0.748441700
0.322107340 0.545113630 0.861707590
0.405803520 0.680422650 0.307816240
0.647926110 0.706601020 0.279406990
0.552961780 0.686204970 0.501810260
0.358537850 0.675568520 0.613888820
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)
0.46277490 0.25890717 0.47925437
0.55549248 0.47766807 0.34947005
0.32210892 0.37099687 0.68122998
0.27076625 0.63498062 0.62431919
0.32721651 0.24967926 0.57070388
0.59625280 0.33827157 0.42599264
0.25389534 0.51195916 0.73338009
0.54020703 0.64129309 0.35905339
0.33103274 0.12033729 0.64449554
0.20876790 0.25905588 0.48027891
0.66398142 0.25062066 0.32698310
0.68324723 0.37087736 0.54282514
0.10700581 0.49395997 0.74844170
0.32210734 0.54511363 0.86170759
0.40580352 0.68042265 0.30781624
0.64792611 0.70660102 0.27940699
0.55296178 0.68620497 0.50181026
0.35853785 0.67556852 0.61388882
position of ions in cartesian coordinates (Angst):
4.62774900 2.58907170 4.79254370
5.55492480 4.77668070 3.49470050
3.22108920 3.70996870 6.81229980
2.70766250 6.34980620 6.24319190
3.27216510 2.49679260 5.70703880
5.96252800 3.38271570 4.25992640
2.53895340 5.11959160 7.33380090
5.40207030 6.41293090 3.59053390
3.31032740 1.20337290 6.44495540
2.08767900 2.59055880 4.80278910
6.63981420 2.50620660 3.26983100
6.83247230 3.70877360 5.42825140
1.07005810 4.93959970 7.48441700
3.22107340 5.45113630 8.61707590
4.05803520 6.80422650 3.07816240
6.47926110 7.06601020 2.79406990
5.52961780 6.86204970 5.01810260
3.58537850 6.75568520 6.13888820
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1339
Maximum index for augmentation-charges 4060 (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) : 0.3652487E+03 (-0.1429647E+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 = 832.65950470
-Hartree energ DENC = -2627.73813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81786925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00177415
eigenvalues EBANDS = -272.21717475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.24865721 eV
energy without entropy = 365.24688306 energy(sigma->0) = 365.24806583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3620109E+03 (-0.3488690E+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 = 832.65950470
-Hartree energ DENC = -2627.73813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81786925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00280710
eigenvalues EBANDS = -634.22913911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23772581 eV
energy without entropy = 3.23491871 energy(sigma->0) = 3.23679011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9869643E+02 (-0.9835140E+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 = 832.65950470
-Hartree energ DENC = -2627.73813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81786925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02059620
eigenvalues EBANDS = -732.94335325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45869924 eV
energy without entropy = -95.47929543 energy(sigma->0) = -95.46556464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4751177E+01 (-0.4738928E+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 = 832.65950470
-Hartree energ DENC = -2627.73813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81786925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03038957
eigenvalues EBANDS = -737.70432389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20987650 eV
energy without entropy = -100.24026608 energy(sigma->0) = -100.22000636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9404223E-01 (-0.9399548E-01)
number of electron 50.0000076 magnetization
augmentation part 2.6713003 magnetization
Broyden mixing:
rms(total) = 0.22171E+01 rms(broyden)= 0.22161E+01
rms(prec ) = 0.27275E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2627.73813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81786925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02995532
eigenvalues EBANDS = -737.79793187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30391873 eV
energy without entropy = -100.33387405 energy(sigma->0) = -100.31390384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8613798E+01 (-0.3103817E+01)
number of electron 50.0000064 magnetization
augmentation part 2.1072534 magnetization
Broyden mixing:
rms(total) = 0.11657E+01 rms(broyden)= 0.11653E+01
rms(prec ) = 0.12977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2730.68530240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58267995
PAW double counting = 3098.86173431 -3037.27141398
entropy T*S EENTRO = 0.02172772
eigenvalues EBANDS = -631.49420236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69012087 eV
energy without entropy = -91.71184859 energy(sigma->0) = -91.69736344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7987143E+00 (-0.1827785E+00)
number of electron 50.0000063 magnetization
augmentation part 2.0208354 magnetization
Broyden mixing:
rms(total) = 0.48385E+00 rms(broyden)= 0.48379E+00
rms(prec ) = 0.58923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1421 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2756.58485444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65597482
PAW double counting = 4711.26304207 -4649.77763529
entropy T*S EENTRO = 0.01965775
eigenvalues EBANDS = -606.76224742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89140660 eV
energy without entropy = -90.91106435 energy(sigma->0) = -90.89795919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3761694E+00 (-0.5512068E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0440925 magnetization
Broyden mixing:
rms(total) = 0.16809E+00 rms(broyden)= 0.16807E+00
rms(prec ) = 0.22767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2052 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2771.38525904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88899263
PAW double counting = 5419.58121579 -5358.09578502
entropy T*S EENTRO = 0.01821495
eigenvalues EBANDS = -592.81727244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51523725 eV
energy without entropy = -90.53345219 energy(sigma->0) = -90.52130890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8372656E-01 (-0.1342728E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0471782 magnetization
Broyden mixing:
rms(total) = 0.42343E-01 rms(broyden)= 0.42321E-01
rms(prec ) = 0.83592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.3922 1.1061 1.1061 1.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2787.30236889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92256240
PAW double counting = 5728.31585348 -5666.88612578
entropy T*S EENTRO = 0.01748676
eigenvalues EBANDS = -577.79357455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43151069 eV
energy without entropy = -90.44899745 energy(sigma->0) = -90.43733961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4716252E-02 (-0.4657304E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0361174 magnetization
Broyden mixing:
rms(total) = 0.31882E-01 rms(broyden)= 0.31869E-01
rms(prec ) = 0.53412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
2.2938 2.2938 0.9156 1.1205 1.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2796.07288412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29662036
PAW double counting = 5765.11276217 -5703.69732627
entropy T*S EENTRO = 0.01711683
eigenvalues EBANDS = -569.37773930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42679444 eV
energy without entropy = -90.44391126 energy(sigma->0) = -90.43250005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3904577E-02 (-0.6952453E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0388771 magnetization
Broyden mixing:
rms(total) = 0.12987E-01 rms(broyden)= 0.12985E-01
rms(prec ) = 0.31221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.6724 1.9402 1.0187 1.2054 1.2349 1.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2796.79048932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23383575
PAW double counting = 5710.12497436 -5648.67561350
entropy T*S EENTRO = 0.01678560
eigenvalues EBANDS = -568.63484781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43069901 eV
energy without entropy = -90.44748462 energy(sigma->0) = -90.43629422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3589702E-02 (-0.7123348E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0434944 magnetization
Broyden mixing:
rms(total) = 0.13481E-01 rms(broyden)= 0.13471E-01
rms(prec ) = 0.23281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
2.6251 2.5779 0.9519 1.1189 1.1189 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2799.14991538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30416791
PAW double counting = 5709.41247751 -5647.95054478
entropy T*S EENTRO = 0.01637565
eigenvalues EBANDS = -566.36150553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43428872 eV
energy without entropy = -90.45066437 energy(sigma->0) = -90.43974727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2412753E-02 (-0.1734938E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0415461 magnetization
Broyden mixing:
rms(total) = 0.74356E-02 rms(broyden)= 0.74339E-02
rms(prec ) = 0.14478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
3.2507 2.5768 1.9615 0.9270 1.0862 1.0862 1.0919 1.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2800.06990722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29872225
PAW double counting = 5693.83475684 -5632.37227685
entropy T*S EENTRO = 0.01637469
eigenvalues EBANDS = -565.43902707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43670147 eV
energy without entropy = -90.45307616 energy(sigma->0) = -90.44215970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3078537E-02 (-0.1363773E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0402216 magnetization
Broyden mixing:
rms(total) = 0.63413E-02 rms(broyden)= 0.63381E-02
rms(prec ) = 0.96358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
4.3818 2.4160 2.4160 1.1407 1.1407 1.0601 0.8916 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.44918285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33095012
PAW double counting = 5702.19255920 -5640.73036847
entropy T*S EENTRO = 0.01623391
eigenvalues EBANDS = -564.09462781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43978001 eV
energy without entropy = -90.45601392 energy(sigma->0) = -90.44519131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1813917E-02 (-0.3458796E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0391835 magnetization
Broyden mixing:
rms(total) = 0.51808E-02 rms(broyden)= 0.51798E-02
rms(prec ) = 0.74221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7479
5.0093 2.5791 2.4382 1.0659 1.0659 1.3336 1.0726 1.0726 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.98944777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34676803
PAW double counting = 5707.07258892 -5645.61324434
entropy T*S EENTRO = 0.01613013
eigenvalues EBANDS = -563.56904478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44159392 eV
energy without entropy = -90.45772406 energy(sigma->0) = -90.44697063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1425459E-02 (-0.9497119E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0413509 magnetization
Broyden mixing:
rms(total) = 0.35430E-02 rms(broyden)= 0.35377E-02
rms(prec ) = 0.49614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
6.0745 2.9676 2.5575 1.8420 1.0148 1.0148 1.1183 1.1183 0.9802 0.9802
0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.89933705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33107544
PAW double counting = 5701.06909894 -5639.60510438
entropy T*S EENTRO = 0.01608313
eigenvalues EBANDS = -563.64949136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44301938 eV
energy without entropy = -90.45910252 energy(sigma->0) = -90.44838043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7607609E-03 (-0.1279032E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0413842 magnetization
Broyden mixing:
rms(total) = 0.31539E-02 rms(broyden)= 0.31537E-02
rms(prec ) = 0.39553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8751
6.5104 3.0920 2.4329 2.2339 1.0311 1.0311 1.1411 1.1411 0.9958 0.9958
1.0023 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.93770934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32888545
PAW double counting = 5701.95164313 -5640.48789832
entropy T*S EENTRO = 0.01610519
eigenvalues EBANDS = -563.60946215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44378014 eV
energy without entropy = -90.45988534 energy(sigma->0) = -90.44914854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2990113E-03 (-0.1061953E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0411457 magnetization
Broyden mixing:
rms(total) = 0.12560E-02 rms(broyden)= 0.12546E-02
rms(prec ) = 0.16389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
6.9684 3.5731 2.4436 2.4436 1.6872 1.0564 1.0564 1.1345 1.1345 0.9833
0.9833 0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.90154089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32595761
PAW double counting = 5702.91240636 -5641.44820935
entropy T*S EENTRO = 0.01610627
eigenvalues EBANDS = -563.64345506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44407915 eV
energy without entropy = -90.46018543 energy(sigma->0) = -90.44944791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1574943E-03 (-0.5081790E-05)
number of electron 50.0000063 magnetization
augmentation part 2.0405720 magnetization
Broyden mixing:
rms(total) = 0.83515E-03 rms(broyden)= 0.83413E-03
rms(prec ) = 0.10292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
7.1826 3.9558 2.6497 2.2078 1.8239 1.0396 1.0396 1.1201 1.1201 1.0868
1.0868 0.9784 0.8287 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.94674495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32934582
PAW double counting = 5705.59631734 -5644.13302608
entropy T*S EENTRO = 0.01610050
eigenvalues EBANDS = -563.60088517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44423665 eV
energy without entropy = -90.46033715 energy(sigma->0) = -90.44960348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3304287E-04 (-0.3855140E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0405347 magnetization
Broyden mixing:
rms(total) = 0.92205E-03 rms(broyden)= 0.92195E-03
rms(prec ) = 0.11323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9685
7.6154 4.1578 2.5189 2.3024 2.3024 1.0698 1.0698 1.3955 1.1303 1.1303
1.1039 1.1039 0.9216 0.8527 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.95002335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32966851
PAW double counting = 5705.38530652 -5643.92219470
entropy T*S EENTRO = 0.01611083
eigenvalues EBANDS = -563.59779339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44426969 eV
energy without entropy = -90.46038052 energy(sigma->0) = -90.44963997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3777356E-04 (-0.7803849E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0405539 magnetization
Broyden mixing:
rms(total) = 0.53677E-03 rms(broyden)= 0.53666E-03
rms(prec ) = 0.68416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
7.6454 4.3572 2.8059 2.8059 2.1199 1.4838 1.0606 1.0606 1.0514 1.0514
1.1019 1.1019 0.9227 0.8267 0.8267 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.93609886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32922521
PAW double counting = 5704.07321234 -5642.61012475
entropy T*S EENTRO = 0.01611132
eigenvalues EBANDS = -563.61128863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44430747 eV
energy without entropy = -90.46041879 energy(sigma->0) = -90.44967791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7072133E-05 (-0.7118033E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0405539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.65950470
-Hartree energ DENC = -2801.92429412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32854766
PAW double counting = 5703.76545978 -5642.30215545
entropy T*S EENTRO = 0.01610366
eigenvalues EBANDS = -563.62263195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44431454 eV
energy without entropy = -90.46041819 energy(sigma->0) = -90.44968242
--------------------------------------------------------------------------------------------------------
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 -79.6913 2 -79.7359 3 -79.6304 4 -79.6186 5 -93.1000
6 -93.1414 7 -92.9731 8 -92.9018 9 -39.6201 10 -39.6047
11 -39.6759 12 -39.6478 13 -39.6215 14 -39.5819 15 -39.7968
16 -39.8328 17 -39.9526 18 -43.8872
E-fermi : -5.8061 XC(G=0): -2.6609 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1891 2.00000
2 -24.0143 2.00000
3 -23.6738 2.00000
4 -23.3334 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.571 0.043 0.024 -0.002 -0.054 -0.030 0.002
-0.034 0.043 -10.243 0.017 -0.040 12.652 -0.023 0.053
-0.019 0.024 0.017 -10.257 0.067 -0.023 12.671 -0.089
0.002 -0.002 -0.040 0.067 -10.344 0.053 -0.089 12.786
0.043 -0.054 12.652 -0.023 0.053 -15.547 0.031 -0.072
0.024 -0.030 -0.023 12.671 -0.089 0.031 -15.572 0.120
-0.002 0.002 0.053 -0.089 12.786 -0.072 0.120 -15.727
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.117 0.065 -0.006 0.047 0.026 -0.002
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0.117 0.110 2.263 -0.034 0.081 0.274 -0.023 0.055
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-0.002 -0.001 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ 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 -15.11958 852.04023 -4.26319 -35.18014 -82.82081 -598.66032
Hartree 713.97227 1308.48714 779.46655 -43.44201 -44.95210 -424.76796
E(xc) -204.04168 -203.53568 -204.31336 0.08272 -0.08266 -0.35480
Local -1272.54455 -2719.21256 -1368.56350 86.15921 123.09299 1008.49105
n-local 16.96385 16.50620 15.88512 0.38943 -0.55418 -0.27112
augment 6.85206 6.74390 8.14454 -0.54084 0.29973 0.59799
Kinetic 742.94728 728.26748 762.84483 -7.44959 4.90363 14.90763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4372792 -3.1702289 -3.2659663 0.0187832 -0.1133990 -0.0575362
in kB -5.5071308 -5.0792689 -5.2326571 0.0300940 -0.1816853 -0.0921832
external PRESSURE = -5.2730189 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
-----------------------------------------------------------------------------------------------
-.273E+02 0.161E+03 0.558E+02 0.280E+02 -.175E+03 -.635E+02 -.531E+00 0.139E+02 0.767E+01 -.378E-03 -.944E-03 0.269E-03
-.514E+02 -.341E+02 0.143E+03 0.464E+02 0.288E+02 -.160E+03 0.493E+01 0.539E+01 0.173E+02 0.659E-03 0.330E-03 -.119E-02
0.138E+02 0.610E+02 -.139E+03 -.174E+01 -.642E+02 0.151E+03 -.120E+02 0.333E+01 -.120E+02 -.705E-04 -.343E-03 0.350E-03
0.101E+03 -.161E+03 0.309E+02 -.134E+03 0.169E+03 -.479E+02 0.332E+02 -.761E+01 0.170E+02 -.166E-02 0.101E-02 -.851E-04
0.106E+03 0.136E+03 0.145E+01 -.108E+03 -.138E+03 -.171E+01 0.273E+01 0.227E+01 0.291E+00 -.441E-03 -.507E-03 0.290E-03
-.155E+03 0.667E+02 0.156E+02 0.159E+03 -.676E+02 -.150E+02 -.375E+01 0.822E+00 -.612E+00 0.486E-03 -.372E-04 -.132E-03
0.856E+02 -.326E+02 -.141E+03 -.871E+02 0.342E+02 0.143E+03 0.150E+01 -.165E+01 -.250E+01 -.279E-03 0.133E-02 -.623E-03
-.208E+02 -.144E+03 0.393E+02 0.204E+02 0.148E+03 -.394E+02 0.383E+00 -.307E+01 0.698E-01 0.119E-03 0.283E-03 -.276E-03
0.754E+01 0.446E+02 -.225E+02 -.746E+01 -.473E+02 0.240E+02 -.814E-01 0.275E+01 -.158E+01 -.661E-04 -.142E-03 0.763E-04
0.441E+02 0.133E+02 0.273E+02 -.466E+02 -.132E+02 -.292E+02 0.248E+01 -.196E+00 0.191E+01 -.985E-04 -.541E-04 0.544E-04
-.318E+02 0.306E+02 0.308E+02 0.333E+02 -.324E+02 -.329E+02 -.146E+01 0.189E+01 0.215E+01 0.105E-03 -.128E-03 -.138E-03
-.417E+02 -.758E+00 -.305E+02 0.435E+02 0.142E+01 0.330E+02 -.183E+01 -.672E+00 -.246E+01 0.155E-03 0.674E-05 0.149E-03
0.484E+02 0.101E+01 -.178E+02 -.515E+02 -.137E+01 0.181E+02 0.315E+01 0.373E+00 -.324E+00 -.747E-04 0.659E-04 -.335E-05
-.985E+01 -.135E+02 -.459E+02 0.113E+02 0.142E+02 0.486E+02 -.144E+01 -.693E+00 -.271E+01 0.937E-05 0.981E-04 0.850E-04
0.286E+02 -.238E+02 0.238E+02 -.314E+02 0.246E+02 -.249E+02 0.285E+01 -.811E+00 0.108E+01 -.411E-04 0.707E-04 -.772E-04
-.287E+02 -.266E+02 0.236E+02 0.310E+02 0.280E+02 -.252E+02 -.227E+01 -.137E+01 0.167E+01 0.521E-04 0.738E-04 -.973E-04
-.167E+02 -.286E+02 -.247E+02 0.171E+02 0.295E+02 0.275E+02 -.338E+00 -.909E+00 -.280E+01 0.281E-04 0.122E-03 0.102E-03
-.711E+02 -.584E+02 0.479E+01 0.784E+02 0.620E+02 -.585E+01 -.732E+01 -.360E+01 0.106E+01 -.107E-02 -.311E-03 0.155E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.102E+02 -.252E+02 0.711E-13 -.284E-13 -.728E-13 0.202E+02 0.102E+02 0.252E+02 -.256E-02 0.923E-03 -.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62775 2.58907 4.79254 0.116400 0.040540 -0.069208
5.55492 4.77668 3.49470 0.013410 0.004404 0.002244
3.22109 3.70997 6.81230 -0.020598 0.066413 0.020831
2.70766 6.34981 6.24319 0.027514 0.002431 -0.015577
3.27217 2.49679 5.70704 -0.076459 -0.008200 0.028050
5.96253 3.38272 4.25993 -0.059515 -0.043107 0.051130
2.53895 5.11959 7.33380 0.029296 -0.084625 0.010083
5.40207 6.41293 3.59053 -0.045824 -0.006441 -0.007280
3.31033 1.20337 6.44496 -0.006175 0.042019 -0.036255
2.08768 2.59056 4.80279 0.038281 -0.021660 0.032416
6.63981 2.50621 3.26983 -0.018948 0.008981 0.035764
6.83247 3.70877 5.42825 -0.004010 -0.012120 -0.025698
1.07006 4.93960 7.48442 0.038587 0.014095 -0.009460
3.22107 5.45114 8.61708 -0.026158 -0.017663 -0.012301
4.05804 6.80423 3.07816 0.044023 0.013312 -0.003870
6.47926 7.06601 2.79407 -0.011076 0.006507 -0.000827
5.52962 6.86205 5.01810 -0.017819 0.000776 0.003018
3.58538 6.75569 6.13889 -0.020929 -0.005662 -0.003060
-----------------------------------------------------------------------------------
total drift: 0.011202 -0.010401 -0.000433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4443145378 eV
energy without entropy= -90.4604181937 energy(sigma->0) = -90.44968242
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.213
4 1.246 2.944 0.010 4.200
5 0.670 0.956 0.309 1.934
6 0.670 0.955 0.308 1.933
7 0.674 0.959 0.298 1.931
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.154
User time (sec): 155.882
System time (sec): 1.272
Elapsed time (sec): 157.344
Maximum memory used (kb): 891052.
Average memory used (kb): N/A
Minor page faults: 169862
Major page faults: 0
Voluntary context switches: 3692