iterations/neb0_image01_iter285_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 09:48:28
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 0.461 0.260 0.481- 6 1.63 5 1.64
2 0.551 0.480 0.352- 6 1.64 8 1.65
3 0.323 0.367 0.688- 7 1.65 5 1.65
4 0.276 0.627 0.615- 18 0.97 7 1.65
5 0.327 0.247 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.593 0.340 0.427- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.254 0.510 0.730- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.116 0.645- 5 1.49
10 0.207 0.256 0.486- 5 1.49
11 0.660 0.253 0.327- 6 1.49
12 0.682 0.372 0.542- 6 1.49
13 0.107 0.493 0.742- 7 1.49
14 0.319 0.551 0.858- 7 1.49
15 0.410 0.686 0.302- 8 1.49
16 0.653 0.704 0.282- 8 1.49
17 0.551 0.690 0.501- 8 1.50
18 0.359 0.678 0.618- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.461049260 0.260019370 0.480677580
0.551031060 0.479513110 0.351694380
0.322715660 0.366625440 0.687836490
0.276389600 0.627099130 0.615358210
0.327060480 0.246938920 0.574428970
0.593238780 0.339862200 0.427114850
0.254269400 0.510165130 0.730297990
0.541077020 0.643564660 0.358932250
0.334465210 0.116120540 0.644891290
0.207063270 0.255730060 0.486474220
0.660231760 0.252674250 0.327236530
0.682367070 0.372107700 0.542350450
0.107032690 0.492751960 0.742235390
0.318836010 0.551078700 0.858054310
0.410312150 0.685773160 0.302080000
0.653325940 0.704408980 0.281674560
0.550523710 0.690116740 0.501419370
0.359096860 0.677967550 0.618301050
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)
0.46104926 0.26001937 0.48067758
0.55103106 0.47951311 0.35169438
0.32271566 0.36662544 0.68783649
0.27638960 0.62709913 0.61535821
0.32706048 0.24693892 0.57442897
0.59323878 0.33986220 0.42711485
0.25426940 0.51016513 0.73029799
0.54107702 0.64356466 0.35893225
0.33446521 0.11612054 0.64489129
0.20706327 0.25573006 0.48647422
0.66023176 0.25267425 0.32723653
0.68236707 0.37210770 0.54235045
0.10703269 0.49275196 0.74223539
0.31883601 0.55107870 0.85805431
0.41031215 0.68577316 0.30208000
0.65332594 0.70440898 0.28167456
0.55052371 0.69011674 0.50141937
0.35909686 0.67796755 0.61830105
position of ions in cartesian coordinates (Angst):
4.61049260 2.60019370 4.80677580
5.51031060 4.79513110 3.51694380
3.22715660 3.66625440 6.87836490
2.76389600 6.27099130 6.15358210
3.27060480 2.46938920 5.74428970
5.93238780 3.39862200 4.27114850
2.54269400 5.10165130 7.30297990
5.41077020 6.43564660 3.58932250
3.34465210 1.16120540 6.44891290
2.07063270 2.55730060 4.86474220
6.60231760 2.52674250 3.27236530
6.82367070 3.72107700 5.42350450
1.07032690 4.92751960 7.42235390
3.18836010 5.51078700 8.58054310
4.10312150 6.85773160 3.02080000
6.53325940 7.04408980 2.81674560
5.50523710 6.90116740 5.01419370
3.59096860 6.77967550 6.18301050
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1352
Maximum index for augmentation-charges 4070 (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 : 632
total energy-change (2. order) : 0.3628073E+03 (-0.1432876E+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 = 845.41573086
-Hartree energ DENC = -2640.22781235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83941902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00976411
eigenvalues EBANDS = -274.95465689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.80726273 eV
energy without entropy = 362.79749862 energy(sigma->0) = 362.80400803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3597855E+03 (-0.3475086E+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 = 845.41573086
-Hartree energ DENC = -2640.22781235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83941902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145577
eigenvalues EBANDS = -634.73182820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.02178308 eV
energy without entropy = 3.02032732 energy(sigma->0) = 3.02129783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9857202E+02 (-0.9823069E+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 = 845.41573086
-Hartree energ DENC = -2640.22781235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83941902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132637
eigenvalues EBANDS = -733.32372091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55023903 eV
energy without entropy = -95.57156540 energy(sigma->0) = -95.55734782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4665376E+01 (-0.4652744E+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 = 845.41573086
-Hartree energ DENC = -2640.22781235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83941902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03165374
eigenvalues EBANDS = -737.99942410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21561485 eV
energy without entropy = -100.24726859 energy(sigma->0) = -100.22616610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8938403E-01 (-0.8934274E-01)
number of electron 50.0000164 magnetization
augmentation part 2.6698971 magnetization
Broyden mixing:
rms(total) = 0.22185E+01 rms(broyden)= 0.22175E+01
rms(prec ) = 0.27288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2640.22781235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83941902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03121074
eigenvalues EBANDS = -738.08836513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30499888 eV
energy without entropy = -100.33620962 energy(sigma->0) = -100.31540246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8608315E+01 (-0.3092210E+01)
number of electron 50.0000141 magnetization
augmentation part 2.1068690 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2743.18022619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59929022
PAW double counting = 3101.09498758 -3039.50384769
entropy T*S EENTRO = 0.01987863
eigenvalues EBANDS = -631.77764807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69668348 eV
energy without entropy = -91.71656211 energy(sigma->0) = -91.70330969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8046704E+00 (-0.1849560E+00)
number of electron 50.0000138 magnetization
augmentation part 2.0197921 magnetization
Broyden mixing:
rms(total) = 0.48353E+00 rms(broyden)= 0.48346E+00
rms(prec ) = 0.58944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1431 1.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2769.28055202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68018625
PAW double counting = 4720.03776584 -4658.55393143
entropy T*S EENTRO = 0.01932063
eigenvalues EBANDS = -606.84568438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89201306 eV
energy without entropy = -90.91133369 energy(sigma->0) = -90.89845327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3781525E+00 (-0.5519461E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0433750 magnetization
Broyden mixing:
rms(total) = 0.16897E+00 rms(broyden)= 0.16896E+00
rms(prec ) = 0.22927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2089 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2784.10266690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90905866
PAW double counting = 5425.94841143 -5364.46403905
entropy T*S EENTRO = 0.01926511
eigenvalues EBANDS = -592.87477182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51386052 eV
energy without entropy = -90.53312564 energy(sigma->0) = -90.52028223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8595112E-01 (-0.1366887E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0464932 magnetization
Broyden mixing:
rms(total) = 0.42776E-01 rms(broyden)= 0.42753E-01
rms(prec ) = 0.84766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.3716 1.1078 1.1078 1.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2800.17636169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94919288
PAW double counting = 5738.36546097 -5676.93701820
entropy T*S EENTRO = 0.01907137
eigenvalues EBANDS = -577.69913678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42790941 eV
energy without entropy = -90.44698078 energy(sigma->0) = -90.43426653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5264366E-02 (-0.4546333E-02)
number of electron 50.0000138 magnetization
augmentation part 2.0355093 magnetization
Broyden mixing:
rms(total) = 0.31672E-01 rms(broyden)= 0.31659E-01
rms(prec ) = 0.53933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
2.2743 2.2743 0.9080 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2808.81931404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31366810
PAW double counting = 5773.59989336 -5712.18470901
entropy T*S EENTRO = 0.01888077
eigenvalues EBANDS = -569.40194627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42264504 eV
energy without entropy = -90.44152581 energy(sigma->0) = -90.42893863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3703932E-02 (-0.6471095E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0375121 magnetization
Broyden mixing:
rms(total) = 0.14378E-01 rms(broyden)= 0.14376E-01
rms(prec ) = 0.32910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.6779 1.9598 1.0790 1.0966 1.2281 1.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2809.83113462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26852970
PAW double counting = 5722.90696713 -5661.45972921
entropy T*S EENTRO = 0.01863889
eigenvalues EBANDS = -568.38050290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42634897 eV
energy without entropy = -90.44498786 energy(sigma->0) = -90.43256193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3533751E-02 (-0.7339329E-03)
number of electron 50.0000139 magnetization
augmentation part 2.0423322 magnetization
Broyden mixing:
rms(total) = 0.13164E-01 rms(broyden)= 0.13153E-01
rms(prec ) = 0.23401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.6162 2.6162 0.9561 1.1265 1.1265 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2812.18440563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33505376
PAW double counting = 5719.22182130 -5657.76034758
entropy T*S EENTRO = 0.01837700
eigenvalues EBANDS = -566.11126363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42988272 eV
energy without entropy = -90.44825972 energy(sigma->0) = -90.43600839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2722619E-02 (-0.1664090E-03)
number of electron 50.0000139 magnetization
augmentation part 2.0408320 magnetization
Broyden mixing:
rms(total) = 0.76207E-02 rms(broyden)= 0.76195E-02
rms(prec ) = 0.14652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
3.3497 2.5957 2.0220 0.9257 1.0842 1.0842 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2813.11238514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32358543
PAW double counting = 5700.34849478 -5638.88504180
entropy T*S EENTRO = 0.01842856
eigenvalues EBANDS = -565.17656923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43260534 eV
energy without entropy = -90.45103390 energy(sigma->0) = -90.43874820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3048671E-02 (-0.1270733E-03)
number of electron 50.0000139 magnetization
augmentation part 2.0396352 magnetization
Broyden mixing:
rms(total) = 0.58685E-02 rms(broyden)= 0.58658E-02
rms(prec ) = 0.92441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
4.4091 2.4396 2.3868 1.1337 1.1337 1.0407 0.9001 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2814.51628417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35729789
PAW double counting = 5709.74831962 -5648.28540743
entropy T*S EENTRO = 0.01836312
eigenvalues EBANDS = -563.80882509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43565401 eV
energy without entropy = -90.45401713 energy(sigma->0) = -90.44177505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2047381E-02 (-0.3803893E-04)
number of electron 50.0000139 magnetization
augmentation part 2.0385564 magnetization
Broyden mixing:
rms(total) = 0.44465E-02 rms(broyden)= 0.44452E-02
rms(prec ) = 0.66279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
5.1950 2.6615 2.3537 1.4868 1.0682 1.0682 1.0716 1.0716 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2815.05080097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37288114
PAW double counting = 5715.58732944 -5654.12771792
entropy T*S EENTRO = 0.01828792
eigenvalues EBANDS = -563.28856305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43770139 eV
energy without entropy = -90.45598931 energy(sigma->0) = -90.44379737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1529124E-02 (-0.8204764E-04)
number of electron 50.0000139 magnetization
augmentation part 2.0405768 magnetization
Broyden mixing:
rms(total) = 0.36553E-02 rms(broyden)= 0.36512E-02
rms(prec ) = 0.50331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
6.0161 2.9972 2.5902 1.8255 1.0175 1.0175 1.1382 1.1382 1.0973 0.9397
0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2814.95471516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35616355
PAW double counting = 5709.90358591 -5648.43926554
entropy T*S EENTRO = 0.01824182
eigenvalues EBANDS = -563.37412313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43923052 eV
energy without entropy = -90.45747233 energy(sigma->0) = -90.44531112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7065145E-03 (-0.1367250E-04)
number of electron 50.0000139 magnetization
augmentation part 2.0404839 magnetization
Broyden mixing:
rms(total) = 0.24039E-02 rms(broyden)= 0.24036E-02
rms(prec ) = 0.30650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
6.4415 3.0086 2.4677 2.1545 1.0270 1.0270 1.1371 1.1371 1.0167 1.0167
0.8744 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2815.02423691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35664558
PAW double counting = 5712.12188765 -5650.65797247
entropy T*S EENTRO = 0.01826635
eigenvalues EBANDS = -563.30540928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43993703 eV
energy without entropy = -90.45820338 energy(sigma->0) = -90.44602581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2422315E-03 (-0.8590589E-05)
number of electron 50.0000139 magnetization
augmentation part 2.0402158 magnetization
Broyden mixing:
rms(total) = 0.85190E-03 rms(broyden)= 0.85039E-03
rms(prec ) = 0.12069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
6.9496 3.4737 2.4425 2.4425 1.5837 1.0419 1.0419 1.1492 1.1492 1.0245
1.0245 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2814.98318379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35410162
PAW double counting = 5712.26472312 -5650.80060447
entropy T*S EENTRO = 0.01826909
eigenvalues EBANDS = -563.34436689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44017926 eV
energy without entropy = -90.45844835 energy(sigma->0) = -90.44626896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1728704E-03 (-0.3039621E-05)
number of electron 50.0000139 magnetization
augmentation part 2.0398907 magnetization
Broyden mixing:
rms(total) = 0.55652E-03 rms(broyden)= 0.55589E-03
rms(prec ) = 0.74083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.3275 4.0331 2.6780 2.2106 1.7781 1.0251 1.0251 1.0994 1.0994 1.0869
1.0869 0.9668 0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2815.00729957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35577240
PAW double counting = 5713.93848830 -5652.47493706
entropy T*S EENTRO = 0.01826434
eigenvalues EBANDS = -563.32152259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44035213 eV
energy without entropy = -90.45861647 energy(sigma->0) = -90.44644025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3776184E-04 (-0.4879080E-06)
number of electron 50.0000139 magnetization
augmentation part 2.0398199 magnetization
Broyden mixing:
rms(total) = 0.69134E-03 rms(broyden)= 0.69125E-03
rms(prec ) = 0.85936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
7.5347 4.1689 2.4427 2.3701 2.3701 1.6186 1.0499 1.0499 1.1747 1.1747
1.0901 1.0901 0.8956 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2815.01048125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35620548
PAW double counting = 5714.06974980 -5652.60631454
entropy T*S EENTRO = 0.01826659
eigenvalues EBANDS = -563.31869802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44038990 eV
energy without entropy = -90.45865648 energy(sigma->0) = -90.44647876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4684387E-04 (-0.9686119E-06)
number of electron 50.0000139 magnetization
augmentation part 2.0398508 magnetization
Broyden mixing:
rms(total) = 0.39359E-03 rms(broyden)= 0.39344E-03
rms(prec ) = 0.50196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9798
7.6965 4.6034 2.8445 2.7597 2.0729 1.6104 1.0340 1.0340 1.1098 1.1098
1.1063 1.1063 0.9088 0.9088 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2814.99094480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35543403
PAW double counting = 5712.63765022 -5651.17421962
entropy T*S EENTRO = 0.01826397
eigenvalues EBANDS = -563.33750259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44043674 eV
energy without entropy = -90.45870071 energy(sigma->0) = -90.44652473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4823581E-05 (-0.5291556E-06)
number of electron 50.0000139 magnetization
augmentation part 2.0398508 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.41573086
-Hartree energ DENC = -2814.98464941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35504181
PAW double counting = 5712.58746613 -5651.12388516
entropy T*S EENTRO = 0.01825910
eigenvalues EBANDS = -563.34355609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44044156 eV
energy without entropy = -90.45870067 energy(sigma->0) = -90.44652793
--------------------------------------------------------------------------------------------------------
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 -79.7073 2 -79.6858 3 -79.6413 4 -79.6307 5 -93.1411
6 -93.1028 7 -92.9683 8 -92.8412 9 -39.6760 10 -39.6642
11 -39.6256 12 -39.6288 13 -39.6142 14 -39.6164 15 -39.7470
16 -39.7597 17 -39.8952 18 -43.9212
E-fermi : -5.8319 XC(G=0): -2.6578 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2054 2.00000
2 -24.0135 2.00000
3 -23.6597 2.00000
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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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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -33.08114 868.43505 10.05979 -14.52195 -99.99270 -592.59040
Hartree 705.45495 1317.96037 791.58443 -35.61963 -57.89596 -426.97657
E(xc) -204.12330 -203.54539 -204.32308 0.13572 -0.08541 -0.30796
Local -1248.65675 -2743.02323 -1394.55897 60.34973 153.77427 1007.85595
n-local 17.09961 16.81446 15.63050 0.42291 -0.42808 -0.18208
augment 6.98506 6.58044 8.13052 -0.68934 0.22857 0.39394
Kinetic 745.65272 726.21709 762.69886 -10.07023 4.14250 11.71658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1357884 -3.0281464 -3.2449066 0.0072197 -0.2568033 -0.0905407
in kB -5.0240892 -4.8516274 -5.1989158 0.0115672 -0.4114444 -0.1450622
external PRESSURE = -5.0248775 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
-----------------------------------------------------------------------------------------------
-.261E+02 0.160E+03 0.576E+02 0.262E+02 -.173E+03 -.655E+02 -.167E+00 0.134E+02 0.796E+01 -.210E-03 -.110E-02 0.117E-03
-.475E+02 -.339E+02 0.142E+03 0.411E+02 0.284E+02 -.159E+03 0.637E+01 0.544E+01 0.166E+02 0.595E-03 0.500E-03 -.700E-03
0.118E+02 0.668E+02 -.150E+03 0.631E+00 -.715E+02 0.164E+03 -.124E+02 0.443E+01 -.141E+02 -.374E-03 -.245E-03 0.239E-03
0.989E+02 -.154E+03 0.428E+02 -.129E+03 0.156E+03 -.662E+02 0.301E+02 -.220E+01 0.234E+02 -.122E-02 0.919E-03 -.306E-03
0.104E+03 0.137E+03 -.971E-01 -.107E+03 -.140E+03 -.284E+00 0.281E+01 0.254E+01 0.457E+00 -.437E-03 -.955E-03 -.172E-03
-.157E+03 0.655E+02 0.175E+02 0.160E+03 -.664E+02 -.170E+02 -.360E+01 0.104E+01 -.613E+00 0.644E-03 -.746E-03 0.299E-03
0.904E+02 -.394E+02 -.139E+03 -.919E+02 0.410E+02 0.141E+03 0.141E+01 -.160E+01 -.240E+01 -.472E-03 0.150E-02 -.384E-03
-.251E+02 -.145E+03 0.407E+02 0.247E+02 0.148E+03 -.409E+02 0.378E+00 -.305E+01 0.229E+00 -.498E-04 0.106E-02 -.761E-04
0.655E+01 0.450E+02 -.218E+02 -.640E+01 -.477E+02 0.233E+02 -.161E+00 0.280E+01 -.151E+01 -.648E-04 -.151E-03 0.259E-04
0.446E+02 0.139E+02 0.265E+02 -.471E+02 -.137E+02 -.284E+02 0.253E+01 -.181E+00 0.188E+01 -.853E-04 -.911E-04 0.428E-04
-.318E+02 0.304E+02 0.313E+02 0.332E+02 -.323E+02 -.334E+02 -.144E+01 0.188E+01 0.216E+01 0.947E-04 -.150E-03 -.553E-04
-.423E+02 -.707E+00 -.300E+02 0.441E+02 0.136E+01 0.324E+02 -.188E+01 -.666E+00 -.242E+01 0.164E-03 -.419E-04 0.122E-03
0.489E+02 0.169E+00 -.168E+02 -.521E+02 -.516E+00 0.171E+02 0.316E+01 0.359E+00 -.262E+00 -.717E-04 0.583E-04 0.209E-05
-.862E+01 -.159E+02 -.459E+02 0.997E+01 0.167E+02 0.487E+02 -.136E+01 -.859E+00 -.271E+01 -.821E-05 0.105E-03 0.706E-04
0.276E+02 -.244E+02 0.249E+02 -.304E+02 0.254E+02 -.261E+02 0.279E+01 -.878E+00 0.120E+01 -.110E-04 0.105E-03 -.310E-04
-.300E+02 -.257E+02 0.231E+02 0.324E+02 0.270E+02 -.247E+02 -.234E+01 -.127E+01 0.162E+01 0.773E-05 0.104E-03 -.392E-04
-.165E+02 -.291E+02 -.244E+02 0.168E+02 0.300E+02 0.272E+02 -.259E+00 -.937E+00 -.280E+01 -.681E-05 0.146E-03 0.622E-04
-.673E+02 -.671E+02 -.686E+01 0.742E+02 0.715E+02 0.687E+01 -.695E+01 -.448E+01 -.545E-01 -.817E-03 -.312E-03 -.984E-05
-----------------------------------------------------------------------------------------------
-.190E+02 -.158E+02 -.287E+02 0.142E-13 0.185E-12 0.101E-12 0.190E+02 0.158E+02 0.287E+02 -.232E-02 0.707E-03 -.793E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61049 2.60019 4.80678 -0.112871 -0.061571 0.056152
5.51031 4.79513 3.51694 0.033723 -0.059748 0.019350
3.22716 3.66625 6.87836 0.023306 -0.189009 -0.143895
2.76390 6.27099 6.15358 -0.030320 0.018264 0.021323
3.27060 2.46939 5.74429 0.052893 0.117550 0.075870
5.93239 3.39862 4.27115 0.093560 0.067214 -0.069580
2.54269 5.10165 7.30298 -0.042009 0.045039 0.054331
5.41077 6.43565 3.58932 -0.007431 0.013514 -0.010502
3.34465 1.16121 6.44891 -0.010686 0.034276 0.009772
2.07063 2.55730 4.86474 0.006229 -0.000735 0.014264
6.60232 2.52674 3.27237 -0.010920 0.007928 0.018615
6.82367 3.72108 5.42350 -0.018360 -0.010685 0.007278
1.07033 4.92752 7.42235 0.031952 0.011370 -0.021472
3.18836 5.51079 8.58054 -0.014922 -0.023101 0.026536
4.10312 6.85773 3.02080 -0.006985 0.037300 -0.011819
6.53326 7.04409 2.81675 -0.016281 -0.003855 0.019911
5.50524 6.90117 5.01419 0.004099 0.003270 -0.019666
3.59097 6.77968 6.18301 0.025023 -0.007021 -0.046466
-----------------------------------------------------------------------------------
total drift: -0.006323 0.015690 -0.007646
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4404415632 eV
energy without entropy= -90.4587006664 energy(sigma->0) = -90.44652793
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.982 0.004 4.220
2 1.234 2.975 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.246 2.944 0.011 4.200
5 0.670 0.953 0.304 1.927
6 0.670 0.959 0.311 1.939
7 0.675 0.962 0.299 1.937
8 0.687 0.977 0.205 1.869
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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 158.224
User time (sec): 157.468
System time (sec): 0.756
Elapsed time (sec): 158.369
Maximum memory used (kb): 889388.
Average memory used (kb): N/A
Minor page faults: 146636
Major page faults: 0
Voluntary context switches: 3009