iterations/neb0_image09_iter119_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 02:01:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.562 0.452 0.401- 6 1.64 8 1.64
3 0.327 0.353 0.677- 7 1.64 5 1.65
4 0.371 0.582 0.540- 8 1.64 7 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.671- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.339 0.101 0.678- 5 1.48
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.352 0.574 0.796- 7 1.49
15 0.323 0.884 0.416- 18 0.74
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.535- 8 1.49
18 0.303 0.853 0.481- 15 0.74
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)
0.471819230 0.214712270 0.493978600
0.561949000 0.452066790 0.400825200
0.326797990 0.353068630 0.676501390
0.370591800 0.582136980 0.539833220
0.335172590 0.216207460 0.585124050
0.603685880 0.299310800 0.444537440
0.297207200 0.514665460 0.670793300
0.507969580 0.598810220 0.451433400
0.338715510 0.100683670 0.678329590
0.217833930 0.210723780 0.493552020
0.658864300 0.231066970 0.324897490
0.702378840 0.307419200 0.556066740
0.151193540 0.538467490 0.657295850
0.351528520 0.574187950 0.795729860
0.322534400 0.883865000 0.415954230
0.476227950 0.677658060 0.329918840
0.612257580 0.664770140 0.535475810
0.303358310 0.852697110 0.480810940
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)
0.47181923 0.21471227 0.49397860
0.56194900 0.45206679 0.40082520
0.32679799 0.35306863 0.67650139
0.37059180 0.58213698 0.53983322
0.33517259 0.21620746 0.58512405
0.60368588 0.29931080 0.44453744
0.29720720 0.51466546 0.67079330
0.50796958 0.59881022 0.45143340
0.33871551 0.10068367 0.67832959
0.21783393 0.21072378 0.49355202
0.65886430 0.23106697 0.32489749
0.70237884 0.30741920 0.55606674
0.15119354 0.53846749 0.65729585
0.35152852 0.57418795 0.79572986
0.32253440 0.88386500 0.41595423
0.47622795 0.67765806 0.32991884
0.61225758 0.66477014 0.53547581
0.30335831 0.85269711 0.48081094
position of ions in cartesian coordinates (Angst):
4.71819230 2.14712270 4.93978600
5.61949000 4.52066790 4.00825200
3.26797990 3.53068630 6.76501390
3.70591800 5.82136980 5.39833220
3.35172590 2.16207460 5.85124050
6.03685880 2.99310800 4.44537440
2.97207200 5.14665460 6.70793300
5.07969580 5.98810220 4.51433400
3.38715510 1.00683670 6.78329590
2.17833930 2.10723780 4.93552020
6.58864300 2.31066970 3.24897490
7.02378840 3.07419200 5.56066740
1.51193540 5.38467490 6.57295850
3.51528520 5.74187950 7.95729860
3.22534400 8.83865000 4.15954230
4.76227950 6.77658060 3.29918840
6.12257580 6.64770140 5.35475810
3.03358310 8.52697110 4.80810940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3746633E+03 (-0.1428215E+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 = 1077.29417804
-Hartree energ DENC = -2868.48808445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08626238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01915224
eigenvalues EBANDS = -266.97305715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.66326905 eV
energy without entropy = 374.64411681 energy(sigma->0) = 374.65688497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721887E+03 (-0.3598505E+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 = 1077.29417804
-Hartree energ DENC = -2868.48808445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08626238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00369810
eigenvalues EBANDS = -639.14625948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47461258 eV
energy without entropy = 2.47091447 energy(sigma->0) = 2.47337987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9930420E+02 (-0.9896933E+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 = 1077.29417804
-Hartree energ DENC = -2868.48808445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08626238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446189
eigenvalues EBANDS = -738.46122074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82958489 eV
energy without entropy = -96.84404678 energy(sigma->0) = -96.83440552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4433641E+01 (-0.4424367E+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 = 1077.29417804
-Hartree energ DENC = -2868.48808445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08626238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01853036
eigenvalues EBANDS = -742.89893064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26322633 eV
energy without entropy = -101.28175669 energy(sigma->0) = -101.26940312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8640192E-01 (-0.8636416E-01)
number of electron 50.0000054 magnetization
augmentation part 2.7004308 magnetization
Broyden mixing:
rms(total) = 0.22711E+01 rms(broyden)= 0.22702E+01
rms(prec ) = 0.27748E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -2868.48808445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08626238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818584
eigenvalues EBANDS = -742.98498805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34962826 eV
energy without entropy = -101.36781410 energy(sigma->0) = -101.35569020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8672507E+01 (-0.3091491E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1319722 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -2970.55731013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92422896
PAW double counting = 3156.96597204 -3095.35833094
entropy T*S EENTRO = 0.01719453
eigenvalues EBANDS = -637.59820509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67712139 eV
energy without entropy = -92.69431592 energy(sigma->0) = -92.68285290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8723719E+00 (-0.1713820E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0459220 magnetization
Broyden mixing:
rms(total) = 0.47971E+00 rms(broyden)= 0.47964E+00
rms(prec ) = 0.58382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1113 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -2996.99996475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10713431
PAW double counting = 4876.39559649 -4814.91377376
entropy T*S EENTRO = 0.01523339
eigenvalues EBANDS = -612.33830443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80474951 eV
energy without entropy = -91.81998291 energy(sigma->0) = -91.80982731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774691E+00 (-0.5416041E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0645264 magnetization
Broyden mixing:
rms(total) = 0.16346E+00 rms(broyden)= 0.16345E+00
rms(prec ) = 0.22282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1958 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3012.72050060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41252008
PAW double counting = 5645.16657054 -5583.69688618
entropy T*S EENTRO = 0.01405144
eigenvalues EBANDS = -597.53236498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42728046 eV
energy without entropy = -91.44133190 energy(sigma->0) = -91.43196427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8261103E-01 (-0.1318287E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0668508 magnetization
Broyden mixing:
rms(total) = 0.42508E-01 rms(broyden)= 0.42486E-01
rms(prec ) = 0.85922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
2.4457 1.0962 1.0962 1.7094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3028.54431398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41765964
PAW double counting = 5948.01398944 -5886.59679019
entropy T*S EENTRO = 0.01402105
eigenvalues EBANDS = -582.57856462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34466943 eV
energy without entropy = -91.35869048 energy(sigma->0) = -91.34934311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8768052E-02 (-0.4636184E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0561164 magnetization
Broyden mixing:
rms(total) = 0.30458E-01 rms(broyden)= 0.30446E-01
rms(prec ) = 0.53382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
2.4843 2.4843 0.9528 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3038.62933207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81033358
PAW double counting = 5959.05890932 -5897.65681697
entropy T*S EENTRO = 0.01434297
eigenvalues EBANDS = -572.86266745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33590138 eV
energy without entropy = -91.35024435 energy(sigma->0) = -91.34068237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4488110E-02 (-0.1347826E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0636686 magnetization
Broyden mixing:
rms(total) = 0.14496E-01 rms(broyden)= 0.14487E-01
rms(prec ) = 0.30052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
2.8138 1.9482 1.9482 0.9499 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3039.71374697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70926397
PAW double counting = 5877.31827933 -5815.86776238
entropy T*S EENTRO = 0.01427545
eigenvalues EBANDS = -571.73002814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34038949 eV
energy without entropy = -91.35466494 energy(sigma->0) = -91.34514797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2887446E-02 (-0.2963696E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0640999 magnetization
Broyden mixing:
rms(total) = 0.11713E-01 rms(broyden)= 0.11712E-01
rms(prec ) = 0.19820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
3.6799 2.5540 2.0291 0.9702 1.0233 1.1532 1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3042.76504786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80940287
PAW double counting = 5894.35941329 -5832.90624715
entropy T*S EENTRO = 0.01424699
eigenvalues EBANDS = -568.78437431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34327694 eV
energy without entropy = -91.35752393 energy(sigma->0) = -91.34802593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3904365E-02 (-0.1936623E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0609348 magnetization
Broyden mixing:
rms(total) = 0.44404E-02 rms(broyden)= 0.44355E-02
rms(prec ) = 0.87434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
4.5352 2.5641 2.1785 1.5051 0.9845 0.9845 1.1521 1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3044.51214454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83220156
PAW double counting = 5898.64505254 -5837.19453883
entropy T*S EENTRO = 0.01429661
eigenvalues EBANDS = -567.06137788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34718130 eV
energy without entropy = -91.36147791 energy(sigma->0) = -91.35194684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3334782E-02 (-0.5296349E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0610878 magnetization
Broyden mixing:
rms(total) = 0.30109E-02 rms(broyden)= 0.30094E-02
rms(prec ) = 0.51170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
5.6033 2.6830 2.3984 1.6238 0.9180 1.0658 1.0658 1.0877 1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.01562386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83340662
PAW double counting = 5902.89284367 -5841.44215149
entropy T*S EENTRO = 0.01432198
eigenvalues EBANDS = -566.56264224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35051608 eV
energy without entropy = -91.36483806 energy(sigma->0) = -91.35529008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1578584E-02 (-0.1422839E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0606395 magnetization
Broyden mixing:
rms(total) = 0.31468E-02 rms(broyden)= 0.31464E-02
rms(prec ) = 0.43947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
6.1575 2.7444 2.1856 2.0778 0.9573 0.9573 1.2129 1.2129 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.23666956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83842332
PAW double counting = 5904.36478767 -5842.91601421
entropy T*S EENTRO = 0.01431142
eigenvalues EBANDS = -566.34626253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35209467 eV
energy without entropy = -91.36640608 energy(sigma->0) = -91.35686514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1202347E-02 (-0.3002817E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0617763 magnetization
Broyden mixing:
rms(total) = 0.18728E-02 rms(broyden)= 0.18706E-02
rms(prec ) = 0.25962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
6.8830 3.2343 2.5265 2.0124 1.1572 1.1572 1.2203 0.9468 0.9468 1.0132
1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.03624574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82248940
PAW double counting = 5896.02657920 -5834.57461376
entropy T*S EENTRO = 0.01428503
eigenvalues EBANDS = -566.53512038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35329701 eV
energy without entropy = -91.36758204 energy(sigma->0) = -91.35805869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2578132E-03 (-0.3623097E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0617055 magnetization
Broyden mixing:
rms(total) = 0.13075E-02 rms(broyden)= 0.13074E-02
rms(prec ) = 0.17123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
7.0902 3.3968 2.5557 2.1071 1.5487 1.1591 1.1591 1.1408 1.1408 0.9457
0.9457 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.06980637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82420351
PAW double counting = 5897.80206521 -5836.35087095
entropy T*S EENTRO = 0.01429867
eigenvalues EBANDS = -566.50277413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35355483 eV
energy without entropy = -91.36785349 energy(sigma->0) = -91.35832105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2366518E-03 (-0.5480374E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0615262 magnetization
Broyden mixing:
rms(total) = 0.10583E-02 rms(broyden)= 0.10575E-02
rms(prec ) = 0.13531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0343
7.3345 4.1119 2.5172 2.5172 1.8157 1.1469 1.1469 1.0707 1.0707 0.9185
0.9185 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.05117208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82379728
PAW double counting = 5898.08821163 -5836.63710123
entropy T*S EENTRO = 0.01430933
eigenvalues EBANDS = -566.52116564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35379148 eV
energy without entropy = -91.36810081 energy(sigma->0) = -91.35856125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8411953E-04 (-0.9159364E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0614766 magnetization
Broyden mixing:
rms(total) = 0.52158E-03 rms(broyden)= 0.52151E-03
rms(prec ) = 0.66439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.6468 4.3021 2.6981 2.3886 1.9253 1.0667 1.0667 1.1671 1.1671 1.1081
1.1081 0.9431 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.03779425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82339643
PAW double counting = 5898.19857139 -5836.74754481
entropy T*S EENTRO = 0.01430260
eigenvalues EBANDS = -566.53413620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35387560 eV
energy without entropy = -91.36817820 energy(sigma->0) = -91.35864313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3374359E-04 (-0.1689427E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0613613 magnetization
Broyden mixing:
rms(total) = 0.40637E-03 rms(broyden)= 0.40573E-03
rms(prec ) = 0.52801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
7.7110 4.5233 2.6710 2.5572 1.8072 0.9779 0.9779 1.2382 1.2382 1.1605
1.1605 1.2322 0.9295 0.9295 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.05568815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82458769
PAW double counting = 5898.77596118 -5837.32517800
entropy T*S EENTRO = 0.01429769
eigenvalues EBANDS = -566.51721898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35390934 eV
energy without entropy = -91.36820703 energy(sigma->0) = -91.35867524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1638562E-04 (-0.2823652E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0613725 magnetization
Broyden mixing:
rms(total) = 0.29236E-03 rms(broyden)= 0.29233E-03
rms(prec ) = 0.37504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
7.8902 4.8012 2.8110 2.6421 1.9882 1.7985 1.0347 1.0347 1.2203 1.2203
1.1357 1.1357 0.9310 0.9310 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.04821736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82410329
PAW double counting = 5898.77310913 -5837.32228371
entropy T*S EENTRO = 0.01429982
eigenvalues EBANDS = -566.52426614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35392573 eV
energy without entropy = -91.36822555 energy(sigma->0) = -91.35869233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.7418532E-05 (-0.2643092E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0613725 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.29417804
-Hartree energ DENC = -3045.04961278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82423409
PAW double counting = 5898.96391355 -5837.51312145
entropy T*S EENTRO = 0.01430262
eigenvalues EBANDS = -566.52297841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35393314 eV
energy without entropy = -91.36823577 energy(sigma->0) = -91.35870069
--------------------------------------------------------------------------------------------------------
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 -79.6896 2 -79.6878 3 -79.7286 4 -79.7368 5 -93.1443
6 -93.1287 7 -93.1687 8 -93.1319 9 -39.6880 10 -39.6586
11 -39.6976 12 -39.6425 13 -39.7144 14 -39.7099 15 -40.4403
16 -39.6704 17 -39.6544 18 -40.4494
E-fermi : -5.7267 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3207 2.00000
2 -23.7935 2.00000
3 -23.7882 2.00000
4 -23.2385 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 0.052 0.026 -0.003 -0.066 -0.033 0.004
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-0.020 0.026 0.013 -10.255 0.065 -0.017 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.344 0.049 -0.087 12.787
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total augmentation occupancy for first ion, spin component: 1
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0.143 0.133 2.264 -0.029 0.073 0.278 -0.018 0.051
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 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 86.10905 1242.29641 -251.11341 -65.84922 -56.78986 -733.03463
Hartree 793.84732 1693.57602 557.62255 -50.27177 -37.43656 -474.04151
E(xc) -204.63415 -204.05415 -204.71823 -0.02777 -0.10397 -0.64759
Local -1460.43237 -3496.08838 -891.63140 115.83924 90.24692 1181.92256
n-local 15.14719 14.41301 14.81679 -0.07169 0.36913 0.73938
augment 7.63025 6.98335 7.89330 0.02836 0.05768 0.79555
Kinetic 751.91389 732.82022 756.51233 0.13896 3.48673 24.12512
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8857602 -2.5204834 -3.0850100 -0.2138924 -0.1699322 -0.1411196
in kB -4.6234996 -4.0382614 -4.9427330 -0.3426936 -0.2722615 -0.2260986
external PRESSURE = -4.5348313 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.187E+03 0.588E+02 0.358E+02 -.204E+03 -.671E+02 -.897E+00 0.167E+02 0.837E+01 0.714E-04 0.249E-06 0.268E-04
-.120E+03 -.419E+02 0.168E+03 0.122E+03 0.430E+02 -.187E+03 -.219E+01 -.116E+01 0.188E+02 0.146E-03 0.218E-03 -.167E-03
0.741E+02 0.558E+02 -.191E+03 -.699E+02 -.610E+02 0.210E+03 -.418E+01 0.514E+01 -.189E+02 -.708E-04 0.486E-04 0.366E-03
0.940E+02 -.156E+03 0.185E+02 -.107E+03 0.166E+03 -.269E+02 0.127E+02 -.974E+01 0.846E+01 0.187E-03 -.282E-04 0.923E-04
0.113E+03 0.141E+03 -.234E+02 -.115E+03 -.143E+03 0.234E+02 0.256E+01 0.229E+01 0.444E-01 0.243E-03 0.201E-03 0.672E-04
-.168E+03 0.785E+02 0.404E+02 0.172E+03 -.794E+02 -.403E+02 -.328E+01 0.895E+00 -.112E+00 -.266E-03 -.117E-03 0.789E-04
0.110E+03 -.905E+02 -.130E+03 -.112E+03 0.920E+02 0.132E+03 0.186E+01 -.150E+01 -.233E+01 0.492E-04 -.302E-03 0.207E-03
-.801E+02 -.154E+03 0.577E+02 0.818E+02 0.157E+03 -.584E+02 -.163E+01 -.287E+01 0.625E+00 0.931E-04 0.461E-05 -.514E-04
0.837E+01 0.405E+02 -.320E+02 -.829E+01 -.430E+02 0.340E+02 -.786E-01 0.250E+01 -.202E+01 -.208E-04 -.303E-04 0.324E-04
0.458E+02 0.164E+02 0.254E+02 -.483E+02 -.166E+02 -.273E+02 0.249E+01 0.124E+00 0.195E+01 -.184E-04 0.562E-05 0.168E-04
-.298E+02 0.257E+02 0.394E+02 0.310E+02 -.271E+02 -.420E+02 -.119E+01 0.148E+01 0.261E+01 0.208E-04 -.171E-04 -.539E-04
-.458E+02 0.715E+01 -.283E+02 0.479E+02 -.702E+01 0.307E+02 -.208E+01 -.174E+00 -.234E+01 0.249E-04 0.232E-04 0.394E-04
0.513E+02 -.150E+02 -.865E+01 -.545E+02 0.155E+02 0.834E+01 0.314E+01 -.511E+00 0.290E+00 -.305E-04 -.171E-04 0.567E-04
-.510E+01 -.247E+02 -.484E+02 0.628E+01 0.259E+02 0.511E+02 -.116E+01 -.127E+01 -.269E+01 0.779E-05 0.121E-04 0.500E-04
0.437E+01 -.129E+02 0.278E+02 -.300E+01 0.151E+02 -.325E+02 -.132E+01 -.214E+01 0.449E+01 0.389E-04 -.158E-05 0.358E-04
0.124E+01 -.322E+02 0.428E+02 -.194E+01 0.340E+02 -.454E+02 0.694E+00 -.171E+01 0.265E+01 0.258E-04 0.373E-04 -.399E-04
-.396E+02 -.322E+02 -.191E+02 0.418E+02 0.335E+02 0.208E+02 -.219E+01 -.139E+01 -.176E+01 -.341E-05 0.612E-05 0.762E-05
0.170E+02 -.186E+01 -.121E+02 -.185E+02 -.377E+00 0.167E+02 0.134E+01 0.217E+01 -.447E+01 0.495E-04 0.254E-04 0.742E-05
-----------------------------------------------------------------------------------------------
-.467E+01 -.885E+01 -.136E+02 -.284E-13 -.707E-13 0.355E-13 0.462E+01 0.882E+01 0.136E+02 0.547E-03 0.697E-04 0.772E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71819 2.14712 4.93979 0.013005 -0.018208 0.023009
5.61949 4.52067 4.00825 0.025325 0.024101 -0.013986
3.26798 3.53069 6.76501 0.018178 -0.044887 0.006653
3.70592 5.82137 5.39833 -0.100560 -0.003092 0.101258
3.35173 2.16207 5.85124 -0.010347 0.002474 0.016925
6.03686 2.99311 4.44537 -0.018723 0.007157 0.001459
2.97207 5.14665 6.70793 0.032589 0.031759 -0.060112
5.07970 5.98810 4.51433 0.057283 -0.001481 -0.053107
3.38716 1.00684 6.78330 0.010855 0.001714 -0.003439
2.17834 2.10724 4.93552 0.002518 -0.014709 -0.005254
6.58864 2.31067 3.24897 0.007896 -0.004675 0.011164
7.02379 3.07419 5.56067 0.004567 -0.042710 -0.004322
1.51194 5.38467 6.57296 -0.020946 0.015795 -0.020778
3.51529 5.74188 7.95730 0.018075 0.000195 0.003019
3.22534 8.83865 4.15954 0.048568 0.135868 -0.189478
4.76228 6.77658 3.29919 -0.003628 0.005276 0.016138
6.12258 6.64770 5.35476 -0.010573 -0.029771 -0.018845
3.03358 8.52697 4.80811 -0.074082 -0.064807 0.189696
-----------------------------------------------------------------------------------
total drift: -0.042510 -0.033058 -0.003589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3539331447 eV
energy without entropy= -91.3682357684 energy(sigma->0) = -91.35870069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.235 2.975 0.005 4.215
5 0.673 0.955 0.304 1.932
6 0.672 0.957 0.307 1.935
7 0.673 0.956 0.305 1.935
8 0.672 0.957 0.306 1.936
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 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.544
User time (sec): 157.712
System time (sec): 0.832
Elapsed time (sec): 158.715
Maximum memory used (kb): 890260.
Average memory used (kb): N/A
Minor page faults: 174427
Major page faults: 0
Voluntary context switches: 3242