iterations/neb0_image09_iter42_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:25:45
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 0.213 0.494- 5 1.64 6 1.64
2 0.559 0.451 0.402- 6 1.64 8 1.64
3 0.330 0.356 0.674- 7 1.64 5 1.65
4 0.368 0.586 0.538- 7 1.65 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.296 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.50 2 1.64 4 1.65
9 0.341 0.104 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.326- 6 1.48
12 0.702 0.308 0.555- 6 1.49
13 0.149 0.537 0.658- 7 1.49
14 0.349 0.576 0.795- 7 1.49
15 0.323 0.878 0.413- 18 0.75
16 0.480 0.676 0.327- 8 1.48
17 0.610 0.665 0.537- 8 1.50
18 0.307 0.853 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471707850 0.212603030 0.494429930
0.559276410 0.451032870 0.402010030
0.329528910 0.355594550 0.674357080
0.367571760 0.585813990 0.537917610
0.336069480 0.216304980 0.586380910
0.602700070 0.298799280 0.444974400
0.296262450 0.515965380 0.669119470
0.507173030 0.599290560 0.450633860
0.341385980 0.104089940 0.682745390
0.217887210 0.208565580 0.496395620
0.658398210 0.230798530 0.325710840
0.702490080 0.308147390 0.555100550
0.149438700 0.537364530 0.657992070
0.348940150 0.575856400 0.794812040
0.323360240 0.878205080 0.413219700
0.480043950 0.675799130 0.327028620
0.610451570 0.665153570 0.536601980
0.307400120 0.853133160 0.481627890
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)
0.47170785 0.21260303 0.49442993
0.55927641 0.45103287 0.40201003
0.32952891 0.35559455 0.67435708
0.36757176 0.58581399 0.53791761
0.33606948 0.21630498 0.58638091
0.60270007 0.29879928 0.44497440
0.29626245 0.51596538 0.66911947
0.50717303 0.59929056 0.45063386
0.34138598 0.10408994 0.68274539
0.21788721 0.20856558 0.49639562
0.65839821 0.23079853 0.32571084
0.70249008 0.30814739 0.55510055
0.14943870 0.53736453 0.65799207
0.34894015 0.57585640 0.79481204
0.32336024 0.87820508 0.41321970
0.48004395 0.67579913 0.32702862
0.61045157 0.66515357 0.53660198
0.30740012 0.85313316 0.48162789
position of ions in cartesian coordinates (Angst):
4.71707850 2.12603030 4.94429930
5.59276410 4.51032870 4.02010030
3.29528910 3.55594550 6.74357080
3.67571760 5.85813990 5.37917610
3.36069480 2.16304980 5.86380910
6.02700070 2.98799280 4.44974400
2.96262450 5.15965380 6.69119470
5.07173030 5.99290560 4.50633860
3.41385980 1.04089940 6.82745390
2.17887210 2.08565580 4.96395620
6.58398210 2.30798530 3.25710840
7.02490080 3.08147390 5.55100550
1.49438700 5.37364530 6.57992070
3.48940150 5.75856400 7.94812040
3.23360240 8.78205080 4.13219700
4.80043950 6.75799130 3.27028620
6.10451570 6.65153570 5.36601980
3.07400120 8.53133160 4.81627890
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4056 (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) : 0.3746668E+03 (-0.1428190E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -2870.92437191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08871088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01590608
eigenvalues EBANDS = -266.85799644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.66683721 eV
energy without entropy = 374.65093113 energy(sigma->0) = 374.66153518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721274E+03 (-0.3596999E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -2870.92437191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08871088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00474234
eigenvalues EBANDS = -638.97427888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.53939102 eV
energy without entropy = 2.53464869 energy(sigma->0) = 2.53781024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9929426E+02 (-0.9896152E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -2870.92437191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08871088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01430399
eigenvalues EBANDS = -738.27809620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75486464 eV
energy without entropy = -96.76916863 energy(sigma->0) = -96.75963264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4487982E+01 (-0.4478740E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -2870.92437191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08871088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01848743
eigenvalues EBANDS = -742.77026209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24284709 eV
energy without entropy = -101.26133452 energy(sigma->0) = -101.24900957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8879340E-01 (-0.8875412E-01)
number of electron 49.9999983 magnetization
augmentation part 2.6987830 magnetization
Broyden mixing:
rms(total) = 0.22698E+01 rms(broyden)= 0.22689E+01
rms(prec ) = 0.27734E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -2870.92437191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08871088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817799
eigenvalues EBANDS = -742.85874604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33164049 eV
energy without entropy = -101.34981848 energy(sigma->0) = -101.33769982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8663646E+01 (-0.3083920E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1304852 magnetization
Broyden mixing:
rms(total) = 0.11909E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -2972.89299891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92189611
PAW double counting = 3155.58371985 -3093.97362508
entropy T*S EENTRO = 0.01724622
eigenvalues EBANDS = -637.57915417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66799418 eV
energy without entropy = -92.68524040 energy(sigma->0) = -92.67374292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8732023E+00 (-0.1715115E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0444561 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47958E+00
rms(prec ) = 0.58385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1120 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -2999.36426030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10535747
PAW double counting = 4872.23628535 -4810.75180561
entropy T*S EENTRO = 0.01546184
eigenvalues EBANDS = -612.29075243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79479187 eV
energy without entropy = -91.81025371 energy(sigma->0) = -91.79994582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778922E+00 (-0.5446493E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0633445 magnetization
Broyden mixing:
rms(total) = 0.16304E+00 rms(broyden)= 0.16302E+00
rms(prec ) = 0.22246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1946 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3015.09364255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41149355
PAW double counting = 5641.86540206 -5580.39252404
entropy T*S EENTRO = 0.01434810
eigenvalues EBANDS = -597.47689862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41689971 eV
energy without entropy = -91.43124780 energy(sigma->0) = -91.42168240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8256714E-01 (-0.1310245E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0655386 magnetization
Broyden mixing:
rms(total) = 0.42512E-01 rms(broyden)= 0.42490E-01
rms(prec ) = 0.86065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
2.4439 1.0964 1.0964 1.7038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3030.91447218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41448460
PAW double counting = 5942.38129740 -5880.96116290
entropy T*S EENTRO = 0.01432823
eigenvalues EBANDS = -582.52372952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33433256 eV
energy without entropy = -91.34866080 energy(sigma->0) = -91.33910864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8927839E-02 (-0.4587922E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0548927 magnetization
Broyden mixing:
rms(total) = 0.30384E-01 rms(broyden)= 0.30372E-01
rms(prec ) = 0.53472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
2.4966 2.4966 0.9586 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3040.96230301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80584855
PAW double counting = 5954.44142690 -5893.03599377
entropy T*S EENTRO = 0.01464511
eigenvalues EBANDS = -572.84395032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32540472 eV
energy without entropy = -91.34004984 energy(sigma->0) = -91.33028643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4737347E-02 (-0.1430363E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0629115 magnetization
Broyden mixing:
rms(total) = 0.15706E-01 rms(broyden)= 0.15697E-01
rms(prec ) = 0.30782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
2.7642 2.0918 1.7422 0.9506 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3042.10376546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70207181
PAW double counting = 5870.10465534 -5808.64934093
entropy T*S EENTRO = 0.01457864
eigenvalues EBANDS = -571.65326327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33014207 eV
energy without entropy = -91.34472071 energy(sigma->0) = -91.33500162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2606327E-02 (-0.2727490E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0626948 magnetization
Broyden mixing:
rms(total) = 0.11231E-01 rms(broyden)= 0.11231E-01
rms(prec ) = 0.19844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
3.6686 2.5237 2.0590 1.1533 1.1533 0.9633 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3045.04677873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80417375
PAW double counting = 5889.94033347 -5828.48500723
entropy T*S EENTRO = 0.01454449
eigenvalues EBANDS = -568.81493595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33274840 eV
energy without entropy = -91.34729288 energy(sigma->0) = -91.33759656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3954699E-02 (-0.2197796E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0594900 magnetization
Broyden mixing:
rms(total) = 0.48390E-02 rms(broyden)= 0.48336E-02
rms(prec ) = 0.91837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7952
4.0537 2.4576 2.2339 0.9635 1.2543 1.1202 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3046.96958834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83343131
PAW double counting = 5894.40998278 -5832.95649155
entropy T*S EENTRO = 0.01457176
eigenvalues EBANDS = -566.92353086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33670310 eV
energy without entropy = -91.35127485 energy(sigma->0) = -91.34156035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3176142E-02 (-0.5975995E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0602630 magnetization
Broyden mixing:
rms(total) = 0.27133E-02 rms(broyden)= 0.27116E-02
rms(prec ) = 0.52246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
5.6089 2.6722 2.3896 1.5804 0.9237 1.0729 1.0729 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.31941796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82833642
PAW double counting = 5895.68120239 -5834.22628936
entropy T*S EENTRO = 0.01459725
eigenvalues EBANDS = -566.57322978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33987924 eV
energy without entropy = -91.35447649 energy(sigma->0) = -91.34474499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1673106E-02 (-0.1902065E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0596926 magnetization
Broyden mixing:
rms(total) = 0.27092E-02 rms(broyden)= 0.27085E-02
rms(prec ) = 0.40880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
5.9214 2.7063 2.3049 1.8675 0.9548 0.9548 1.1225 1.1225 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.61378885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83402888
PAW double counting = 5898.20926743 -5836.75700361
entropy T*S EENTRO = 0.01459022
eigenvalues EBANDS = -566.28356822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34155234 eV
energy without entropy = -91.35614256 energy(sigma->0) = -91.34641575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1151615E-02 (-0.1996622E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0603267 magnetization
Broyden mixing:
rms(total) = 0.12637E-02 rms(broyden)= 0.12620E-02
rms(prec ) = 0.21317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
6.8971 3.2150 2.5179 2.0254 1.3048 1.1431 1.1431 0.9525 0.9525 1.0126
1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.49346831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82261498
PAW double counting = 5893.17108718 -5831.71672745
entropy T*S EENTRO = 0.01456388
eigenvalues EBANDS = -566.39569604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34270396 eV
energy without entropy = -91.35726784 energy(sigma->0) = -91.34755858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.5124710E-03 (-0.4513639E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0603225 magnetization
Broyden mixing:
rms(total) = 0.13293E-02 rms(broyden)= 0.13293E-02
rms(prec ) = 0.17535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9703
6.9884 3.3164 2.4701 2.2458 1.5357 1.1170 1.1170 0.9193 0.9740 0.9740
0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.48530727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82172012
PAW double counting = 5893.64081296 -5832.18669681
entropy T*S EENTRO = 0.01456494
eigenvalues EBANDS = -566.40323218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34321643 eV
energy without entropy = -91.35778137 energy(sigma->0) = -91.34807141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1902431E-03 (-0.3078315E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0603819 magnetization
Broyden mixing:
rms(total) = 0.93930E-03 rms(broyden)= 0.93886E-03
rms(prec ) = 0.12044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0722
7.3517 4.1448 2.5329 2.5329 1.6812 1.3619 1.1719 1.1719 1.0476 0.9419
0.9419 1.0292 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.44308448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81967210
PAW double counting = 5892.76574572 -5831.31115000
entropy T*S EENTRO = 0.01457272
eigenvalues EBANDS = -566.44408454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34340667 eV
energy without entropy = -91.35797939 energy(sigma->0) = -91.34826424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1251459E-03 (-0.2045759E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0601914 magnetization
Broyden mixing:
rms(total) = 0.46599E-03 rms(broyden)= 0.46564E-03
rms(prec ) = 0.60079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
7.6257 4.3618 2.6850 2.3580 1.8905 1.0406 1.0406 1.1686 1.1686 1.1346
1.1346 0.9599 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.46094548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82135735
PAW double counting = 5893.99195454 -5832.53783086
entropy T*S EENTRO = 0.01457772
eigenvalues EBANDS = -566.42756690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34353182 eV
energy without entropy = -91.35810954 energy(sigma->0) = -91.34839106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1613659E-04 (-0.4846674E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0600832 magnetization
Broyden mixing:
rms(total) = 0.31471E-03 rms(broyden)= 0.31457E-03
rms(prec ) = 0.40879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
7.6266 4.5341 2.5539 2.5539 1.8940 1.2926 1.2926 1.0628 1.0628 1.1505
1.1505 1.0568 0.9477 0.9583 0.9583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.47401203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82224804
PAW double counting = 5894.32417330 -5832.87020294
entropy T*S EENTRO = 0.01457520
eigenvalues EBANDS = -566.41525132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34354795 eV
energy without entropy = -91.35812315 energy(sigma->0) = -91.34840635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2057178E-04 (-0.6127885E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0601024 magnetization
Broyden mixing:
rms(total) = 0.28507E-03 rms(broyden)= 0.28480E-03
rms(prec ) = 0.37121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0487
7.9314 4.8893 2.8499 2.7647 1.9454 1.9454 1.1379 1.1379 1.1333 1.1333
1.1111 1.1111 0.9429 0.9429 0.9011 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.46434987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82171790
PAW double counting = 5893.66958017 -5832.21557126
entropy T*S EENTRO = 0.01456889
eigenvalues EBANDS = -566.42443615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34356853 eV
energy without entropy = -91.35813741 energy(sigma->0) = -91.34842482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8792351E-05 (-0.2006657E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0601024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.61977061
-Hartree energ DENC = -3047.46452695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82173093
PAW double counting = 5893.69892702 -5832.24491112
entropy T*S EENTRO = 0.01457111
eigenvalues EBANDS = -566.42429012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34357732 eV
energy without entropy = -91.35814843 energy(sigma->0) = -91.34843435
--------------------------------------------------------------------------------------------------------
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 -79.6959 2 -79.7029 3 -79.7358 4 -79.7017 5 -93.1397
6 -93.1222 7 -93.1440 8 -93.1650 9 -39.7070 10 -39.6938
11 -39.6945 12 -39.6443 13 -39.6777 14 -39.6569 15 -40.4229
16 -39.7246 17 -39.6670 18 -40.4326
E-fermi : -5.7305 XC(G=0): -2.5954 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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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-16.763 20.569 0.054 0.027 -0.004 -0.068 -0.034 0.005
-0.042 0.054 -10.249 0.013 -0.036 12.661 -0.017 0.049
-0.021 0.027 0.013 -10.256 0.065 -0.017 12.670 -0.087
0.003 -0.004 -0.036 0.065 -10.344 0.049 -0.087 12.787
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.149 0.072 -0.012 0.060 0.029 -0.005
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0.149 0.138 2.266 -0.028 0.071 0.279 -0.018 0.050
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-0.005 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 76.54191 1261.45232 -258.37658 -80.55597 -61.26868 -725.93370
Hartree 786.67062 1707.81173 552.98233 -59.06083 -40.98629 -470.63206
E(xc) -204.63314 -204.04783 -204.71811 -0.04967 -0.08927 -0.63060
Local -1444.00320 -3529.24872 -879.73634 138.44946 98.55943 1172.24703
n-local 15.11575 14.46003 14.97187 -0.02151 0.26416 0.62159
augment 7.62159 6.96677 7.88362 0.04279 0.05617 0.78007
Kinetic 752.05487 732.85732 756.32139 0.80188 3.11328 23.64735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0985439 -2.2153309 -3.1387737 -0.3938476 -0.3512006 0.0996723
in kB -4.9644168 -3.5493529 -5.0288720 -0.6310137 -0.5626857 0.1596926
external PRESSURE = -4.5142139 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.190E+03 0.592E+02 0.367E+02 -.207E+03 -.679E+02 -.105E+01 0.174E+02 0.861E+01 0.122E-03 0.243E-03 0.238E-03
-.117E+03 -.408E+02 0.166E+03 0.119E+03 0.419E+02 -.185E+03 -.145E+01 -.973E+00 0.184E+02 0.198E-03 0.240E-03 -.511E-03
0.701E+02 0.535E+02 -.189E+03 -.647E+02 -.584E+02 0.208E+03 -.537E+01 0.473E+01 -.183E+02 -.876E-04 -.220E-04 0.714E-03
0.967E+02 -.158E+03 0.218E+02 -.110E+03 0.169E+03 -.306E+02 0.132E+02 -.108E+02 0.877E+01 0.667E-04 0.173E-03 0.630E-04
0.114E+03 0.140E+03 -.270E+02 -.117E+03 -.143E+03 0.271E+02 0.229E+01 0.242E+01 -.191E-01 -.945E-03 0.551E-03 0.110E-02
-.169E+03 0.777E+02 0.407E+02 0.172E+03 -.786E+02 -.407E+02 -.343E+01 0.794E+00 -.327E-01 0.708E-03 0.117E-02 -.502E-03
0.111E+03 -.897E+02 -.129E+03 -.113E+03 0.911E+02 0.131E+03 0.186E+01 -.118E+01 -.250E+01 0.112E-03 -.631E-03 0.243E-03
-.811E+02 -.152E+03 0.573E+02 0.830E+02 0.155E+03 -.582E+02 -.193E+01 -.295E+01 0.100E+01 0.236E-03 -.486E-03 -.259E-03
0.792E+01 0.401E+02 -.333E+02 -.781E+01 -.427E+02 0.355E+02 -.127E+00 0.245E+01 -.211E+01 -.628E-04 -.192E-04 0.713E-04
0.461E+02 0.169E+02 0.246E+02 -.486E+02 -.171E+02 -.265E+02 0.252E+01 0.174E+00 0.193E+01 -.742E-04 0.981E-05 0.490E-04
-.301E+02 0.255E+02 0.394E+02 0.313E+02 -.270E+02 -.420E+02 -.121E+01 0.149E+01 0.261E+01 0.517E-04 0.329E-04 -.702E-04
-.462E+02 0.679E+01 -.280E+02 0.483E+02 -.664E+01 0.304E+02 -.212E+01 -.204E+00 -.232E+01 0.565E-04 0.638E-04 0.214E-04
0.513E+02 -.142E+02 -.920E+01 -.545E+02 0.146E+02 0.890E+01 0.314E+01 -.461E+00 0.225E+00 0.112E-06 -.275E-04 0.617E-04
-.452E+01 -.247E+02 -.485E+02 0.568E+01 0.259E+02 0.511E+02 -.111E+01 -.127E+01 -.269E+01 -.496E-05 -.149E-04 0.276E-04
0.535E+01 -.124E+02 0.290E+02 -.424E+01 0.143E+02 -.339E+02 -.109E+01 -.171E+01 0.471E+01 0.266E-04 -.807E-05 0.233E-04
-.687E-01 -.318E+02 0.434E+02 -.581E+00 0.335E+02 -.461E+02 0.589E+00 -.167E+01 0.274E+01 0.351E-04 -.460E-05 -.323E-04
-.395E+02 -.319E+02 -.194E+02 0.416E+02 0.332E+02 0.211E+02 -.214E+01 -.138E+01 -.179E+01 -.154E-04 -.163E-04 -.104E-04
0.160E+02 -.410E+01 -.130E+02 -.171E+02 0.232E+01 0.179E+02 0.111E+01 0.175E+01 -.469E+01 0.327E-04 0.767E-05 0.112E-04
-----------------------------------------------------------------------------------------------
-.372E+01 -.861E+01 -.145E+02 -.533E-13 -.113E-12 0.000E+00 0.370E+01 0.859E+01 0.145E+02 0.455E-03 0.127E-02 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71708 2.12603 4.94430 0.126582 0.002435 -0.050952
5.59276 4.51033 4.02010 0.005437 0.123063 -0.001837
3.29529 3.55595 6.74357 0.003973 -0.181146 -0.017306
3.67572 5.85814 5.37918 0.084987 -0.013838 -0.007221
3.36069 2.16305 5.86381 -0.028276 0.084358 0.080535
6.02700 2.98799 4.44974 -0.010463 -0.046223 0.017630
2.96262 5.15965 6.69119 -0.011967 0.207368 -0.020795
5.07173 5.99291 4.50634 -0.069026 -0.105017 0.146728
3.41386 1.04090 6.82745 -0.016787 -0.079149 0.039295
2.17887 2.08566 4.96396 -0.028873 -0.016496 -0.014551
6.58398 2.30799 3.25711 0.005335 -0.012658 -0.036881
7.02490 3.08147 5.55101 0.005533 -0.052806 0.052745
1.49439 5.37365 6.57992 0.014107 -0.001561 -0.066780
3.48940 5.75856 7.94812 0.044070 0.002595 -0.038512
3.23360 8.78205 4.13220 0.027700 0.115533 -0.161615
4.80044 6.75799 3.27029 -0.060288 0.074825 -0.009389
6.10452 6.65154 5.36602 -0.035413 -0.070290 -0.069122
3.07400 8.53133 4.81628 -0.056631 -0.030992 0.158027
-----------------------------------------------------------------------------------
total drift: -0.011822 -0.021663 -0.012082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3435773186 eV
energy without entropy= -91.3581484272 energy(sigma->0) = -91.34843435
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.236 2.975 0.005 4.216
3 1.237 2.973 0.005 4.215
4 1.236 2.969 0.005 4.210
5 0.673 0.958 0.306 1.938
6 0.672 0.959 0.308 1.938
7 0.672 0.957 0.306 1.936
8 0.672 0.952 0.301 1.925
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 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 0.159
16 0.153 0.001 0.000 0.154
17 0.151 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): 158.681
User time (sec): 157.769
System time (sec): 0.912
Elapsed time (sec): 158.864
Maximum memory used (kb): 888752.
Average memory used (kb): N/A
Minor page faults: 163961
Major page faults: 0
Voluntary context switches: 4571