iterations/neb0_image08_iter124_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 02:15:49
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 0.471 0.221 0.490- 6 1.64 5 1.64
2 0.566 0.459 0.402- 8 1.64 6 1.64
3 0.326 0.351 0.679- 7 1.65 5 1.65
4 0.372 0.581 0.545- 7 1.64 8 1.65
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.306 0.446- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.329 0.098 0.661- 5 1.48
10 0.217 0.227 0.483- 5 1.49
11 0.663 0.239 0.326- 6 1.48
12 0.700 0.312 0.560- 6 1.49
13 0.154 0.540 0.665- 7 1.49
14 0.357 0.569 0.801- 7 1.49
15 0.333 0.859 0.425- 18 0.76
16 0.473 0.680 0.331- 8 1.48
17 0.609 0.676 0.536- 8 1.49
18 0.297 0.816 0.476- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471156000 0.220582280 0.489707350
0.566107610 0.459457260 0.402315150
0.326039850 0.350642540 0.678511320
0.371679600 0.581123470 0.544541320
0.331936350 0.220698390 0.577193030
0.604736770 0.305626180 0.445521690
0.299828430 0.513319670 0.675701920
0.507551200 0.604087680 0.453415130
0.328777430 0.098330700 0.661188020
0.216538210 0.226680860 0.482890800
0.662593990 0.239119170 0.326117610
0.700309300 0.312468190 0.560051460
0.153937250 0.540170030 0.664998630
0.357266780 0.569354620 0.800998790
0.332517910 0.858628430 0.424556410
0.472931110 0.680121820 0.330860250
0.609085830 0.675954110 0.536231040
0.297092550 0.816152580 0.476258010
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)
0.47115600 0.22058228 0.48970735
0.56610761 0.45945726 0.40231515
0.32603985 0.35064254 0.67851132
0.37167960 0.58112347 0.54454132
0.33193635 0.22069839 0.57719303
0.60473677 0.30562618 0.44552169
0.29982843 0.51331967 0.67570192
0.50755120 0.60408768 0.45341513
0.32877743 0.09833070 0.66118802
0.21653821 0.22668086 0.48289080
0.66259399 0.23911917 0.32611761
0.70030930 0.31246819 0.56005146
0.15393725 0.54017003 0.66499863
0.35726678 0.56935462 0.80099879
0.33251791 0.85862843 0.42455641
0.47293111 0.68012182 0.33086025
0.60908583 0.67595411 0.53623104
0.29709255 0.81615258 0.47625801
position of ions in cartesian coordinates (Angst):
4.71156000 2.20582280 4.89707350
5.66107610 4.59457260 4.02315150
3.26039850 3.50642540 6.78511320
3.71679600 5.81123470 5.44541320
3.31936350 2.20698390 5.77193030
6.04736770 3.05626180 4.45521690
2.99828430 5.13319670 6.75701920
5.07551200 6.04087680 4.53415130
3.28777430 0.98330700 6.61188020
2.16538210 2.26680860 4.82890800
6.62593990 2.39119170 3.26117610
7.00309300 3.12468190 5.60051460
1.53937250 5.40170030 6.64998630
3.57266780 5.69354620 8.00998790
3.32517910 8.58628430 4.24556410
4.72931110 6.80121820 3.30860250
6.09085830 6.75954110 5.36231040
2.97092550 8.16152580 4.76258010
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4057 (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) : 0.3748308E+03 (-0.1427671E+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 = 1083.24762690
-Hartree energ DENC = -2875.16549080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11448965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00631341
eigenvalues EBANDS = -266.09696024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.83079692 eV
energy without entropy = 374.82448351 energy(sigma->0) = 374.82869245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715473E+03 (-0.3586541E+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 = 1083.24762690
-Hartree energ DENC = -2875.16549080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11448965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00471888
eigenvalues EBANDS = -637.64269040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28347223 eV
energy without entropy = 3.27875335 energy(sigma->0) = 3.28189927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1000095E+03 (-0.9966892E+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 = 1083.24762690
-Hartree energ DENC = -2875.16549080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11448965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01518705
eigenvalues EBANDS = -737.66263730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72600649 eV
energy without entropy = -96.74119355 energy(sigma->0) = -96.73106884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4409231E+01 (-0.4398661E+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 = 1083.24762690
-Hartree energ DENC = -2875.16549080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11448965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01960337
eigenvalues EBANDS = -742.07628497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13523785 eV
energy without entropy = -101.15484123 energy(sigma->0) = -101.14177231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8750266E-01 (-0.8746875E-01)
number of electron 50.0000135 magnetization
augmentation part 2.6966450 magnetization
Broyden mixing:
rms(total) = 0.22631E+01 rms(broyden)= 0.22622E+01
rms(prec ) = 0.27657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -2875.16549080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11448965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01921514
eigenvalues EBANDS = -742.16339941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22274052 eV
energy without entropy = -101.24195566 energy(sigma->0) = -101.22914556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8612292E+01 (-0.3081788E+01)
number of electron 50.0000113 magnetization
augmentation part 2.1280326 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11844E+01
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -2976.85257306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91782574
PAW double counting = 3149.50360801 -3087.88671932
entropy T*S EENTRO = 0.01960293
eigenvalues EBANDS = -637.19497137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61044897 eV
energy without entropy = -92.63005190 energy(sigma->0) = -92.61698328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8562360E+00 (-0.1702034E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0417424 magnetization
Broyden mixing:
rms(total) = 0.47979E+00 rms(broyden)= 0.47973E+00
rms(prec ) = 0.58398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1171 1.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3003.17035814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07766873
PAW double counting = 4852.47896801 -4790.98414512
entropy T*S EENTRO = 0.01687130
eigenvalues EBANDS = -612.05599585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75421297 eV
energy without entropy = -91.77108427 energy(sigma->0) = -91.75983674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3767369E+00 (-0.5552190E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0615044 magnetization
Broyden mixing:
rms(total) = 0.16225E+00 rms(broyden)= 0.16224E+00
rms(prec ) = 0.22169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.1914 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3018.75597857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37076880
PAW double counting = 5615.13123975 -5553.64480600
entropy T*S EENTRO = 0.01506405
eigenvalues EBANDS = -597.37654218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37747606 eV
energy without entropy = -91.39254011 energy(sigma->0) = -91.38249741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8225321E-01 (-0.1300637E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0633985 magnetization
Broyden mixing:
rms(total) = 0.42306E-01 rms(broyden)= 0.42285E-01
rms(prec ) = 0.85700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
2.4580 1.0962 1.0962 1.7054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3034.55214709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37028133
PAW double counting = 5915.15369607 -5853.72084243
entropy T*S EENTRO = 0.01496939
eigenvalues EBANDS = -582.44395822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29522285 eV
energy without entropy = -91.31019224 energy(sigma->0) = -91.30021265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8955750E-02 (-0.4578752E-02)
number of electron 50.0000112 magnetization
augmentation part 2.0527898 magnetization
Broyden mixing:
rms(total) = 0.30407E-01 rms(broyden)= 0.30394E-01
rms(prec ) = 0.53217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
2.5026 2.5026 0.9519 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3044.63416709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76778448
PAW double counting = 5929.83088765 -5868.41334153
entropy T*S EENTRO = 0.01537069
eigenvalues EBANDS = -572.73557939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28626710 eV
energy without entropy = -91.30163779 energy(sigma->0) = -91.29139066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4711211E-02 (-0.1348997E-02)
number of electron 50.0000112 magnetization
augmentation part 2.0602436 magnetization
Broyden mixing:
rms(total) = 0.15199E-01 rms(broyden)= 0.15191E-01
rms(prec ) = 0.30099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
2.7980 1.9754 1.9754 0.9503 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3045.83138317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66622826
PAW double counting = 5842.32945063 -5780.86389426
entropy T*S EENTRO = 0.01529929
eigenvalues EBANDS = -571.48945714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29097831 eV
energy without entropy = -91.30627759 energy(sigma->0) = -91.29607807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2912985E-02 (-0.2931772E-03)
number of electron 50.0000112 magnetization
augmentation part 2.0605534 magnetization
Broyden mixing:
rms(total) = 0.11205E-01 rms(broyden)= 0.11204E-01
rms(prec ) = 0.19414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
3.6086 2.5623 1.9917 0.9982 0.9982 1.1419 1.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3048.77669127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76886995
PAW double counting = 5864.82770838 -5803.36010300
entropy T*S EENTRO = 0.01524214
eigenvalues EBANDS = -568.65169559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29389129 eV
energy without entropy = -91.30913344 energy(sigma->0) = -91.29897201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.3495587E-02 (-0.1379880E-03)
number of electron 50.0000112 magnetization
augmentation part 2.0583280 magnetization
Broyden mixing:
rms(total) = 0.47470E-02 rms(broyden)= 0.47442E-02
rms(prec ) = 0.92553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
4.1276 2.4963 2.1440 0.9384 1.3491 1.1296 1.1864 1.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3050.34029833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78284066
PAW double counting = 5863.82182003 -5802.35479906
entropy T*S EENTRO = 0.01529216
eigenvalues EBANDS = -567.10502044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29738688 eV
energy without entropy = -91.31267904 energy(sigma->0) = -91.30248427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3378998E-02 (-0.7717218E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0576822 magnetization
Broyden mixing:
rms(total) = 0.36508E-02 rms(broyden)= 0.36479E-02
rms(prec ) = 0.59595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
5.3822 2.6510 2.3631 1.4914 0.9074 1.0843 1.0843 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3050.98882904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79084273
PAW double counting = 5870.52626922 -5809.06079093
entropy T*S EENTRO = 0.01534587
eigenvalues EBANDS = -566.46638183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30076588 eV
energy without entropy = -91.31611175 energy(sigma->0) = -91.30588117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1419443E-02 (-0.2125333E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0569391 magnetization
Broyden mixing:
rms(total) = 0.41118E-02 rms(broyden)= 0.41111E-02
rms(prec ) = 0.55671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9446
5.9922 2.7504 2.3320 1.8993 1.1812 1.1812 0.9438 0.9438 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3051.27447633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79984266
PAW double counting = 5874.54562189 -5813.08233173
entropy T*S EENTRO = 0.01532677
eigenvalues EBANDS = -566.18894667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30218532 eV
energy without entropy = -91.31751209 energy(sigma->0) = -91.30729424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1327403E-02 (-0.4113570E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0581792 magnetization
Broyden mixing:
rms(total) = 0.20331E-02 rms(broyden)= 0.20298E-02
rms(prec ) = 0.29025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
6.8459 3.1786 2.5395 1.9259 1.1598 1.1598 1.2078 0.9796 0.9374 1.0121
1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3051.09538723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78420864
PAW double counting = 5866.55841717 -5805.09198999
entropy T*S EENTRO = 0.01528413
eigenvalues EBANDS = -566.35682354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30351272 eV
energy without entropy = -91.31879686 energy(sigma->0) = -91.30860743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3961201E-03 (-0.7556818E-05)
number of electron 50.0000112 magnetization
augmentation part 2.0583683 magnetization
Broyden mixing:
rms(total) = 0.13794E-02 rms(broyden)= 0.13789E-02
rms(prec ) = 0.18313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9597
6.9789 3.2726 2.5559 2.1407 1.5041 1.0030 1.0030 1.1295 1.1295 0.9461
0.9461 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3051.08809805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78309678
PAW double counting = 5867.21390878 -5805.74771006
entropy T*S EENTRO = 0.01530248
eigenvalues EBANDS = -566.36318687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30390884 eV
energy without entropy = -91.31921132 energy(sigma->0) = -91.30900967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2565741E-03 (-0.4069939E-05)
number of electron 50.0000112 magnetization
augmentation part 2.0583327 magnetization
Broyden mixing:
rms(total) = 0.11551E-02 rms(broyden)= 0.11547E-02
rms(prec ) = 0.14267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0019
7.1641 3.8845 2.5142 2.5142 1.7886 1.1576 1.1576 1.0778 1.0778 0.9235
0.9235 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3051.04604136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78071109
PAW double counting = 5866.26083735 -5804.79444797
entropy T*S EENTRO = 0.01530777
eigenvalues EBANDS = -566.40331040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30416542 eV
energy without entropy = -91.31947319 energy(sigma->0) = -91.30926801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1160566E-03 (-0.1524972E-05)
number of electron 50.0000112 magnetization
augmentation part 2.0581088 magnetization
Broyden mixing:
rms(total) = 0.55203E-03 rms(broyden)= 0.55184E-03
rms(prec ) = 0.71926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
7.5847 4.3457 2.7594 2.3485 1.8996 0.9840 0.9840 1.1557 1.1557 1.0877
1.0877 0.9413 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3051.05914198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78191205
PAW double counting = 5867.43335738 -5805.96750185
entropy T*S EENTRO = 0.01531063
eigenvalues EBANDS = -566.39099580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30428147 eV
energy without entropy = -91.31959210 energy(sigma->0) = -91.30938502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3226883E-04 (-0.6695430E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0579830 magnetization
Broyden mixing:
rms(total) = 0.19785E-03 rms(broyden)= 0.19749E-03
rms(prec ) = 0.28507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
7.7165 4.5018 2.5916 2.5916 1.9026 0.9865 0.9865 1.3816 1.1937 1.1937
1.1341 1.1341 0.9352 0.9352 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3051.06937050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78283687
PAW double counting = 5867.77573580 -5806.31005270
entropy T*S EENTRO = 0.01530542
eigenvalues EBANDS = -566.38154671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30431374 eV
energy without entropy = -91.31961916 energy(sigma->0) = -91.30941555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.2149825E-04 (-0.5985229E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0580098 magnetization
Broyden mixing:
rms(total) = 0.28153E-03 rms(broyden)= 0.28132E-03
rms(prec ) = 0.36092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0097
7.9009 4.8318 2.7753 2.7753 2.0467 1.8690 0.9873 0.9873 1.1474 1.1474
1.0615 1.0615 0.9049 0.9049 0.8770 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3051.06198816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78248987
PAW double counting = 5867.56455795 -5806.09876627
entropy T*S EENTRO = 0.01530235
eigenvalues EBANDS = -566.38870909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30433524 eV
energy without entropy = -91.31963760 energy(sigma->0) = -91.30943603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8199871E-05 (-0.1443094E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0580098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.24762690
-Hartree energ DENC = -3051.06219026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78251511
PAW double counting = 5867.58921919 -5806.12343251
entropy T*S EENTRO = 0.01530335
eigenvalues EBANDS = -566.38853641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30434344 eV
energy without entropy = -91.31964679 energy(sigma->0) = -91.30944456
--------------------------------------------------------------------------------------------------------
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 -79.7032 2 -79.6966 3 -79.7080 4 -79.7463 5 -93.1448
6 -93.1399 7 -93.1660 8 -93.1689 9 -39.6909 10 -39.6571
11 -39.6944 12 -39.6486 13 -39.6953 14 -39.7078 15 -40.3350
16 -39.6832 17 -39.6882 18 -40.3585
E-fermi : -5.7426 XC(G=0): -2.5924 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3167 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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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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-16.765 20.572 0.051 0.027 -0.003 -0.065 -0.034 0.004
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-0.021 0.027 0.012 -10.254 0.062 -0.016 12.667 -0.082
0.003 -0.003 -0.038 0.062 -10.350 0.051 -0.082 12.796
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total augmentation occupancy for first ion, spin component: 1
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0.141 0.131 2.263 -0.027 0.075 0.278 -0.017 0.052
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-0.004 -0.002 0.052 -0.084 0.415 0.015 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 105.21535 1220.79134 -242.76117 -47.96439 -49.82661 -729.05184
Hartree 809.11705 1675.30527 566.64011 -42.53968 -34.28966 -472.52169
E(xc) -204.51010 -203.96086 -204.70916 0.00666 -0.10704 -0.67000
Local -1493.36456 -3456.05537 -910.86819 92.27923 80.53226 1176.24832
n-local 14.72263 14.60756 15.28734 -0.11430 0.46757 0.89140
augment 7.62644 6.95070 7.85878 -0.03025 0.03800 0.77639
Kinetic 750.41421 732.37008 757.49566 -2.27558 3.16939 24.42837
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2459175 -2.4582201 -3.5235883 -0.6383047 -0.0160923 0.1009575
in kB -5.2005355 -3.9385046 -5.6454133 -1.0226774 -0.0257827 0.1617519
external PRESSURE = -4.9281511 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.188E+03 0.647E+02 0.350E+02 -.204E+03 -.733E+02 -.108E+01 0.166E+02 0.862E+01 0.634E-04 0.383E-03 0.363E-03
-.127E+03 -.449E+02 0.165E+03 0.131E+03 0.465E+02 -.184E+03 -.371E+01 -.162E+01 0.190E+02 0.232E-03 0.267E-03 -.623E-03
0.738E+02 0.646E+02 -.195E+03 -.699E+02 -.711E+02 0.215E+03 -.396E+01 0.649E+01 -.202E+02 -.964E-04 -.405E-04 0.777E-03
0.911E+02 -.151E+03 0.128E+02 -.103E+03 0.159E+03 -.211E+02 0.123E+02 -.870E+01 0.823E+01 -.490E-04 0.279E-03 0.589E-04
0.117E+03 0.140E+03 -.109E+02 -.120E+03 -.142E+03 0.108E+02 0.270E+01 0.212E+01 0.144E+00 -.116E-02 0.418E-03 0.119E-02
-.168E+03 0.793E+02 0.370E+02 0.171E+03 -.802E+02 -.370E+02 -.329E+01 0.865E+00 -.685E-01 0.918E-03 0.135E-02 -.538E-03
0.106E+03 -.884E+02 -.135E+03 -.108E+03 0.900E+02 0.137E+03 0.177E+01 -.161E+01 -.224E+01 0.210E-03 -.384E-03 -.305E-04
-.752E+02 -.156E+03 0.559E+02 0.771E+02 0.158E+03 -.570E+02 -.195E+01 -.284E+01 0.116E+01 -.177E-05 -.531E-03 -.990E-04
0.108E+02 0.420E+02 -.282E+02 -.109E+02 -.446E+02 0.300E+02 0.680E-01 0.265E+01 -.182E+01 -.785E-04 -.634E-04 0.960E-04
0.457E+02 0.142E+02 0.275E+02 -.481E+02 -.141E+02 -.295E+02 0.243E+01 -.118E+00 0.199E+01 -.112E-03 0.256E-05 0.309E-04
-.305E+02 0.254E+02 0.391E+02 0.318E+02 -.268E+02 -.417E+02 -.125E+01 0.144E+01 0.260E+01 0.824E-04 0.233E-04 -.997E-04
-.451E+02 0.767E+01 -.294E+02 0.471E+02 -.759E+01 0.318E+02 -.201E+01 -.153E+00 -.240E+01 0.934E-04 0.657E-04 0.469E-04
0.511E+02 -.156E+02 -.101E+02 -.542E+02 0.162E+02 0.983E+01 0.313E+01 -.573E+00 0.228E+00 -.220E-04 -.101E-04 0.508E-04
-.633E+01 -.236E+02 -.487E+02 0.757E+01 0.248E+02 0.514E+02 -.122E+01 -.119E+01 -.269E+01 0.132E-04 0.103E-04 0.488E-04
0.612E+00 -.211E+02 0.235E+02 0.155E+01 0.238E+02 -.268E+02 -.231E+01 -.278E+01 0.341E+01 0.126E-04 -.200E-04 0.452E-04
0.208E+01 -.316E+02 0.434E+02 -.286E+01 0.333E+02 -.460E+02 0.747E+00 -.165E+01 0.268E+01 0.251E-04 0.101E-04 -.408E-04
-.386E+02 -.333E+02 -.187E+02 0.407E+02 0.347E+02 0.204E+02 -.212E+01 -.152E+01 -.173E+01 -.191E-04 -.145E-05 0.304E-05
0.240E+02 -.645E+01 -.675E+01 -.263E+02 0.383E+01 0.999E+01 0.235E+01 0.282E+01 -.339E+01 0.456E-04 0.101E-04 0.262E-04
-----------------------------------------------------------------------------------------------
-.258E+01 -.102E+02 -.135E+02 -.110E-12 0.648E-13 0.338E-13 0.258E+01 0.102E+02 0.135E+02 0.154E-03 0.177E-02 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71156 2.20582 4.89707 0.003148 0.018497 0.028672
5.66108 4.59457 4.02315 0.042867 -0.019959 0.028356
3.26040 3.50643 6.78511 0.011428 0.029854 -0.016720
3.71680 5.81123 5.44541 0.149236 0.047858 -0.116007
3.31936 2.20698 5.77193 -0.004189 -0.006942 0.013843
6.04737 3.05626 4.45522 0.009815 0.004704 -0.003683
2.99828 5.13320 6.75702 -0.014276 -0.050609 0.030093
5.07551 6.04088 4.53415 -0.106135 -0.025742 0.048172
3.28777 0.98331 6.61188 0.012282 0.002972 -0.005785
2.16538 2.26681 4.82891 0.032686 -0.017548 -0.003102
6.62594 2.39119 3.26118 0.016084 -0.015022 0.033258
7.00309 3.12468 5.60051 -0.022628 -0.073097 -0.025701
1.53937 5.40170 6.64999 0.001377 0.009985 -0.011891
3.57267 5.69355 8.00999 0.014277 -0.005307 -0.020792
3.32518 8.58628 4.24556 -0.151146 -0.016073 0.146041
4.72931 6.80122 3.30860 -0.031746 -0.011276 0.049677
6.09086 6.75954 5.36231 -0.023296 -0.073049 -0.029720
2.97093 8.16153 4.76258 0.060216 0.200755 -0.144709
-----------------------------------------------------------------------------------
total drift: -0.000482 -0.011691 0.000716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3043434413 eV
energy without entropy= -91.3196467891 energy(sigma->0) = -91.30944456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.214
2 1.237 2.974 0.005 4.215
3 1.238 2.967 0.005 4.210
4 1.235 2.974 0.005 4.214
5 0.673 0.955 0.303 1.930
6 0.672 0.955 0.305 1.933
7 0.673 0.956 0.305 1.934
8 0.672 0.952 0.302 1.927
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 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.24 26.11
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): 158.368
User time (sec): 157.536
System time (sec): 0.832
Elapsed time (sec): 158.486
Maximum memory used (kb): 888164.
Average memory used (kb): N/A
Minor page faults: 171314
Major page faults: 0
Voluntary context switches: 2667