iterations/neb0_image02_iter234_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:25:09
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 0.459 0.262 0.491- 6 1.64 5 1.64
2 0.530 0.491 0.367- 6 1.64 8 1.65
3 0.313 0.357 0.700- 5 1.65 7 1.65
4 0.262 0.610 0.604- 18 0.97 7 1.66
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.348 0.428- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.246 0.504 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.560 0.653 0.358- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.240 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.50
13 0.099 0.488 0.746- 7 1.49
14 0.312 0.554 0.854- 7 1.49
15 0.435 0.720 0.312- 8 1.49
16 0.671 0.681 0.262- 8 1.49
17 0.597 0.707 0.492- 8 1.49
18 0.340 0.665 0.595- 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)
0.459255700 0.262087210 0.490723250
0.530119840 0.491264940 0.366790150
0.313461170 0.356530230 0.699651920
0.261516130 0.609575430 0.604286330
0.326648480 0.239197690 0.584979980
0.583588690 0.348442310 0.428328440
0.245534740 0.503740560 0.730641460
0.559728870 0.653138390 0.357517640
0.343465680 0.109054820 0.655798270
0.206697430 0.240400330 0.496266050
0.642770870 0.267828510 0.317777580
0.683442960 0.377418050 0.536102250
0.098638770 0.487923300 0.746477160
0.312429520 0.554073080 0.854282500
0.434724010 0.719677260 0.311932980
0.670650210 0.680858210 0.262379010
0.597067070 0.706501080 0.491946560
0.340346100 0.664806670 0.595176450
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)
0.45925570 0.26208721 0.49072325
0.53011984 0.49126494 0.36679015
0.31346117 0.35653023 0.69965192
0.26151613 0.60957543 0.60428633
0.32664848 0.23919769 0.58497998
0.58358869 0.34844231 0.42832844
0.24553474 0.50374056 0.73064146
0.55972887 0.65313839 0.35751764
0.34346568 0.10905482 0.65579827
0.20669743 0.24040033 0.49626605
0.64277087 0.26782851 0.31777758
0.68344296 0.37741805 0.53610225
0.09863877 0.48792330 0.74647716
0.31242952 0.55407308 0.85428250
0.43472401 0.71967726 0.31193298
0.67065021 0.68085821 0.26237901
0.59706707 0.70650108 0.49194656
0.34034610 0.66480667 0.59517645
position of ions in cartesian coordinates (Angst):
4.59255700 2.62087210 4.90723250
5.30119840 4.91264940 3.66790150
3.13461170 3.56530230 6.99651920
2.61516130 6.09575430 6.04286330
3.26648480 2.39197690 5.84979980
5.83588690 3.48442310 4.28328440
2.45534740 5.03740560 7.30641460
5.59728870 6.53138390 3.57517640
3.43465680 1.09054820 6.55798270
2.06697430 2.40400330 4.96266050
6.42770870 2.67828510 3.17777580
6.83442960 3.77418050 5.36102250
0.98638770 4.87923300 7.46477160
3.12429520 5.54073080 8.54282500
4.34724010 7.19677260 3.11932980
6.70650210 6.80858210 2.62379010
5.97067070 7.06501080 4.91946560
3.40346100 6.64806670 5.95176450
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1349
Maximum index for augmentation-charges 4062 (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) : 0.3657961E+03 (-0.1429293E+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 = 837.75863001
-Hartree energ DENC = -2633.16931719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77221854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00026025
eigenvalues EBANDS = -271.28997933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.79610977 eV
energy without entropy = 365.79637001 energy(sigma->0) = 365.79619652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3654935E+03 (-0.3549892E+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 = 837.75863001
-Hartree energ DENC = -2633.16931719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77221854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00373029
eigenvalues EBANDS = -636.78748446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.30259518 eV
energy without entropy = 0.29886489 energy(sigma->0) = 0.30135175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9595553E+02 (-0.9562616E+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 = 837.75863001
-Hartree energ DENC = -2633.16931719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77221854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02179904
eigenvalues EBANDS = -732.76108617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65293778 eV
energy without entropy = -95.67473682 energy(sigma->0) = -95.66020412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4557132E+01 (-0.4546291E+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 = 837.75863001
-Hartree energ DENC = -2633.16931719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77221854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02668336
eigenvalues EBANDS = -737.32310291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21007020 eV
energy without entropy = -100.23675356 energy(sigma->0) = -100.21896465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9083429E-01 (-0.9080515E-01)
number of electron 50.0000097 magnetization
augmentation part 2.6708945 magnetization
Broyden mixing:
rms(total) = 0.22143E+01 rms(broyden)= 0.22133E+01
rms(prec ) = 0.27268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2633.16931719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77221854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02636377
eigenvalues EBANDS = -737.41361760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30090448 eV
energy without entropy = -100.32726825 energy(sigma->0) = -100.30969241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8637449E+01 (-0.3103405E+01)
number of electron 50.0000078 magnetization
augmentation part 2.1065834 magnetization
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2736.24245810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54511982
PAW double counting = 3093.44147207 -3031.85106974
entropy T*S EENTRO = 0.02339837
eigenvalues EBANDS = -630.97369947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66345585 eV
energy without entropy = -91.68685422 energy(sigma->0) = -91.67125530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8098423E+00 (-0.1816116E+00)
number of electron 50.0000076 magnetization
augmentation part 2.0193181 magnetization
Broyden mixing:
rms(total) = 0.48434E+00 rms(broyden)= 0.48428E+00
rms(prec ) = 0.59074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
1.1456 1.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2762.16184871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62005205
PAW double counting = 4702.23812631 -4640.75153414
entropy T*S EENTRO = 0.02204164
eigenvalues EBANDS = -606.21423194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85361358 eV
energy without entropy = -90.87565522 energy(sigma->0) = -90.86096079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3804319E+00 (-0.5558437E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0431031 magnetization
Broyden mixing:
rms(total) = 0.16958E+00 rms(broyden)= 0.16957E+00
rms(prec ) = 0.23022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1990 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2776.87114074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84692320
PAW double counting = 5401.04050290 -5339.55194710
entropy T*S EENTRO = 0.02199029
eigenvalues EBANDS = -592.35329141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47318165 eV
energy without entropy = -90.49517194 energy(sigma->0) = -90.48051175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8571167E-01 (-0.1356965E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0461915 magnetization
Broyden mixing:
rms(total) = 0.42896E-01 rms(broyden)= 0.42873E-01
rms(prec ) = 0.84583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.4001 1.1036 1.1036 1.5274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2792.88334011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88764092
PAW double counting = 5708.63843794 -5647.20593982
entropy T*S EENTRO = 0.02180810
eigenvalues EBANDS = -577.23985823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38746998 eV
energy without entropy = -90.40927808 energy(sigma->0) = -90.39473934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4853926E-02 (-0.4853527E-02)
number of electron 50.0000077 magnetization
augmentation part 2.0354895 magnetization
Broyden mixing:
rms(total) = 0.32867E-01 rms(broyden)= 0.32852E-01
rms(prec ) = 0.54596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.2441 2.2441 0.9218 1.1218 1.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2801.62608092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26337878
PAW double counting = 5747.31381415 -5685.89598083
entropy T*S EENTRO = 0.02147039
eigenvalues EBANDS = -568.85299882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38261605 eV
energy without entropy = -90.40408644 energy(sigma->0) = -90.38977285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3683153E-02 (-0.7633308E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0386461 magnetization
Broyden mixing:
rms(total) = 0.11779E-01 rms(broyden)= 0.11776E-01
rms(prec ) = 0.31172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
2.6563 2.0622 1.0717 1.0717 1.1954 1.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2802.10879800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18786349
PAW double counting = 5690.84548664 -5629.39324195
entropy T*S EENTRO = 0.02152404
eigenvalues EBANDS = -568.33291463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38629921 eV
energy without entropy = -90.40782324 energy(sigma->0) = -90.39347388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2993619E-02 (-0.6426609E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0422131 magnetization
Broyden mixing:
rms(total) = 0.13266E-01 rms(broyden)= 0.13258E-01
rms(prec ) = 0.23710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.6391 2.6391 0.9774 1.1442 1.1442 1.0316 1.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2804.59096261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26425474
PAW double counting = 5691.69803530 -5630.23456841
entropy T*S EENTRO = 0.02131261
eigenvalues EBANDS = -565.94114566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38929282 eV
energy without entropy = -90.41060543 energy(sigma->0) = -90.39639703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2720377E-02 (-0.1879570E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0402121 magnetization
Broyden mixing:
rms(total) = 0.82082E-02 rms(broyden)= 0.82061E-02
rms(prec ) = 0.15070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
3.3424 2.5319 2.0536 0.9317 1.0783 1.0783 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2805.64481121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26210768
PAW double counting = 5675.89027625 -5614.42439888
entropy T*S EENTRO = 0.02125388
eigenvalues EBANDS = -564.89022213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39201320 eV
energy without entropy = -90.41326708 energy(sigma->0) = -90.39909783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3099247E-02 (-0.1282284E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0389325 magnetization
Broyden mixing:
rms(total) = 0.68982E-02 rms(broyden)= 0.68960E-02
rms(prec ) = 0.10141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
4.2396 2.4539 2.4539 1.1581 1.1581 1.0625 0.8851 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.13400055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30426192
PAW double counting = 5687.46213329 -5625.99632690
entropy T*S EENTRO = 0.02114451
eigenvalues EBANDS = -563.44610592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39511245 eV
energy without entropy = -90.41625696 energy(sigma->0) = -90.40216062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1829517E-02 (-0.3280827E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0382424 magnetization
Broyden mixing:
rms(total) = 0.49967E-02 rms(broyden)= 0.49960E-02
rms(prec ) = 0.72175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7902
5.1757 2.6670 2.3999 1.4912 1.0522 1.0522 1.0804 1.0804 0.9517 0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.62096969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31564700
PAW double counting = 5689.03507028 -5627.57116165
entropy T*S EENTRO = 0.02109210
eigenvalues EBANDS = -562.97040121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39694197 eV
energy without entropy = -90.41803406 energy(sigma->0) = -90.40397266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1433552E-02 (-0.9876092E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0405679 magnetization
Broyden mixing:
rms(total) = 0.40607E-02 rms(broyden)= 0.40555E-02
rms(prec ) = 0.55160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
5.8527 2.7793 2.5561 1.7546 1.0180 1.0180 1.1277 1.1277 0.9778 0.9778
0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.45380541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29464214
PAW double counting = 5681.68520345 -5620.21653885
entropy T*S EENTRO = 0.02111566
eigenvalues EBANDS = -563.12277372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39837552 eV
energy without entropy = -90.41949118 energy(sigma->0) = -90.40541407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5903115E-03 (-0.1430892E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0401598 magnetization
Broyden mixing:
rms(total) = 0.24941E-02 rms(broyden)= 0.24939E-02
rms(prec ) = 0.31569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8046
6.0995 2.8478 2.1986 2.1986 1.0473 1.0473 1.1593 1.1593 1.0246 1.0246
0.9272 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.54934200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29717023
PAW double counting = 5684.28928909 -5622.82233696
entropy T*S EENTRO = 0.02112543
eigenvalues EBANDS = -563.02865284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39896583 eV
energy without entropy = -90.42009126 energy(sigma->0) = -90.40600764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2968806E-03 (-0.8272323E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0399331 magnetization
Broyden mixing:
rms(total) = 0.75484E-03 rms(broyden)= 0.75331E-03
rms(prec ) = 0.11802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.0737 3.5634 2.5579 2.2442 1.4871 1.0565 1.0565 1.1403 1.1403 1.0382
1.0382 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.50372118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29389119
PAW double counting = 5685.13760749 -5623.67035108
entropy T*S EENTRO = 0.02109797
eigenvalues EBANDS = -563.07156831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39926271 eV
energy without entropy = -90.42036068 energy(sigma->0) = -90.40629537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.1952276E-03 (-0.3493320E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0396034 magnetization
Broyden mixing:
rms(total) = 0.69079E-03 rms(broyden)= 0.68999E-03
rms(prec ) = 0.91163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9088
7.2599 3.9007 2.5902 2.1993 1.6053 1.0612 1.0612 1.0814 1.0814 1.1115
1.1115 0.9661 0.8864 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.54633997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29632297
PAW double counting = 5687.45789069 -5625.99128768
entropy T*S EENTRO = 0.02108681
eigenvalues EBANDS = -563.03091196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39945794 eV
energy without entropy = -90.42054474 energy(sigma->0) = -90.40648687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3624159E-04 (-0.3360434E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0395971 magnetization
Broyden mixing:
rms(total) = 0.55509E-03 rms(broyden)= 0.55505E-03
rms(prec ) = 0.71706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9500
7.4277 4.0617 2.5303 2.5303 1.9379 1.0743 1.0743 1.3956 1.1673 1.1673
1.1159 1.1159 0.9143 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.53636620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29584046
PAW double counting = 5686.91784416 -5625.45109679
entropy T*S EENTRO = 0.02109819
eigenvalues EBANDS = -563.04059520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39949418 eV
energy without entropy = -90.42059237 energy(sigma->0) = -90.40652691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.5531423E-04 (-0.1410305E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0396811 magnetization
Broyden mixing:
rms(total) = 0.30572E-03 rms(broyden)= 0.30532E-03
rms(prec ) = 0.39421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
7.6860 4.4603 2.8004 2.8004 2.0720 1.6180 1.0703 1.0703 1.0381 1.0381
1.1060 1.1060 0.9232 0.9232 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.51261678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29495268
PAW double counting = 5685.65692035 -5624.18987097
entropy T*S EENTRO = 0.02110869
eigenvalues EBANDS = -563.06382467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39954949 eV
energy without entropy = -90.42065818 energy(sigma->0) = -90.40658572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5732186E-05 (-0.3133908E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0396811 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.75863001
-Hartree energ DENC = -2807.51377499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29503287
PAW double counting = 5685.68809663 -5624.22103328
entropy T*S EENTRO = 0.02109785
eigenvalues EBANDS = -563.06275551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39955523 eV
energy without entropy = -90.42065308 energy(sigma->0) = -90.40658784
--------------------------------------------------------------------------------------------------------
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 -79.7070 2 -79.6982 3 -79.6052 4 -79.6425 5 -93.1290
6 -93.1447 7 -92.9653 8 -92.8403 9 -39.6674 10 -39.6467
11 -39.6311 12 -39.6309 13 -39.5450 14 -39.5909 15 -39.8072
16 -39.8309 17 -39.8668 18 -44.0229
E-fermi : -5.8123 XC(G=0): -2.6748 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1891 2.00000
2 -24.0014 2.00000
3 -23.6596 2.00000
4 -23.3308 2.00000
5 -14.0934 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.769 20.577 0.040 0.019 -0.004 -0.051 -0.024 0.005
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-0.015 0.019 0.026 -10.265 0.069 -0.035 12.682 -0.092
0.003 -0.004 -0.047 0.069 -10.335 0.063 -0.092 12.776
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-0.004 0.005 0.063 -0.092 12.776 -0.084 0.124 -15.713
total augmentation occupancy for first ion, spin component: 1
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0.108 0.101 2.276 -0.051 0.094 0.282 -0.035 0.064
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-0.004 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ 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 -17.18138 859.16942 -4.23147 9.97326 -167.15041 -600.85096
Hartree 729.66348 1305.59050 772.27429 -28.69383 -96.89359 -427.38519
E(xc) -204.09290 -203.44156 -204.26021 0.19379 -0.18470 -0.32542
Local -1290.41424 -2720.28251 -1360.25732 31.70667 255.60766 1013.77860
n-local 16.70774 16.49847 16.11118 0.21090 -0.31423 -0.26900
augment 7.12502 6.55244 8.05099 -0.77301 0.41934 0.55160
Kinetic 747.37383 725.03224 761.27755 -12.64667 8.62822 14.41287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2853798 -3.3479443 -3.5019274 -0.0288866 0.1122959 -0.0875033
in kB -5.2637611 -5.3640005 -5.6107087 -0.0462815 0.1799179 -0.1401958
external PRESSURE = -5.4128234 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
-----------------------------------------------------------------------------------------------
-.384E+02 0.157E+03 0.521E+02 0.396E+02 -.170E+03 -.582E+02 -.125E+01 0.129E+02 0.619E+01 0.208E-03 -.238E-03 0.593E-03
-.117E+02 -.411E+02 0.125E+03 -.467E+01 0.369E+02 -.135E+03 0.165E+02 0.414E+01 0.105E+02 0.104E-02 0.417E-03 0.440E-03
0.163E+02 0.707E+02 -.163E+03 -.581E+01 -.760E+02 0.179E+03 -.105E+02 0.532E+01 -.167E+02 0.136E-03 -.629E-03 0.511E-03
0.106E+03 -.145E+03 0.516E+02 -.137E+03 0.143E+03 -.724E+02 0.309E+02 0.221E+01 0.208E+02 -.831E-03 0.777E-03 -.284E-03
0.936E+02 0.145E+03 -.703E+00 -.963E+02 -.147E+03 0.468E+00 0.279E+01 0.243E+01 0.238E+00 -.852E-03 -.104E-03 0.122E-02
-.155E+03 0.626E+02 0.313E+02 0.159E+03 -.633E+02 -.313E+02 -.387E+01 0.719E+00 0.115E-01 0.139E-02 -.613E-03 0.286E-03
0.856E+02 -.491E+02 -.139E+03 -.874E+02 0.507E+02 0.142E+03 0.178E+01 -.159E+01 -.241E+01 0.832E-04 0.230E-03 -.610E-03
-.484E+02 -.141E+03 0.456E+02 0.488E+02 0.144E+03 -.458E+02 -.542E+00 -.320E+01 0.117E+00 0.193E-03 0.141E-02 0.613E-04
0.293E+01 0.452E+02 -.221E+02 -.259E+01 -.479E+02 0.236E+02 -.360E+00 0.275E+01 -.151E+01 -.694E-04 -.102E-03 0.109E-03
0.438E+02 0.168E+02 0.264E+02 -.463E+02 -.168E+02 -.282E+02 0.252E+01 -.292E-01 0.189E+01 -.106E-03 -.535E-04 0.100E-03
-.294E+02 0.284E+02 0.350E+02 0.306E+02 -.301E+02 -.373E+02 -.125E+01 0.172E+01 0.236E+01 0.962E-04 -.114E-03 -.177E-04
-.437E+02 0.382E-02 -.270E+02 0.458E+02 0.544E+00 0.292E+02 -.207E+01 -.588E+00 -.223E+01 0.984E-04 -.438E-04 0.752E-04
0.486E+02 -.501E+00 -.180E+02 -.518E+02 0.155E+00 0.184E+02 0.316E+01 0.321E+00 -.335E+00 -.661E-04 0.781E-05 -.677E-05
-.935E+01 -.193E+02 -.446E+02 0.107E+02 0.204E+02 0.472E+02 -.139E+01 -.104E+01 -.261E+01 0.108E-04 0.573E-04 0.333E-04
0.235E+02 -.293E+02 0.218E+02 -.262E+02 0.307E+02 -.228E+02 0.265E+01 -.139E+01 0.974E+00 0.319E-04 0.125E-03 0.340E-04
-.310E+02 -.187E+02 0.276E+02 0.334E+02 0.193E+02 -.297E+02 -.234E+01 -.590E+00 0.201E+01 -.253E-05 0.116E-03 -.112E-04
-.205E+02 -.283E+02 -.252E+02 0.213E+02 0.294E+02 0.280E+02 -.808E+00 -.111E+01 -.273E+01 -.310E-04 0.104E-03 0.285E-04
-.622E+02 -.711E+02 0.592E+01 0.691E+02 0.760E+02 -.686E+01 -.673E+01 -.493E+01 0.996E+00 -.616E-03 -.288E-03 0.876E-04
-----------------------------------------------------------------------------------------------
-.291E+02 -.180E+02 -.176E+02 0.711E-13 -.711E-13 -.542E-13 0.291E+02 0.180E+02 0.176E+02 0.712E-03 0.106E-02 0.265E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59256 2.62087 4.90723 -0.017137 0.008448 0.018146
5.30120 4.91265 3.66790 0.050390 -0.087752 0.018513
3.13461 3.56530 6.99652 0.002787 -0.011123 -0.108101
2.61516 6.09575 6.04286 -0.151174 -0.080200 0.062505
3.26648 2.39198 5.84980 0.098094 0.063960 0.004845
5.83589 3.48442 4.28328 0.052607 -0.028894 0.014031
2.45535 5.03741 7.30641 -0.007022 0.052507 0.011153
5.59729 6.53138 3.57518 -0.090188 -0.056951 -0.030702
3.43466 1.09055 6.55798 -0.019628 0.072064 -0.050418
2.06697 2.40400 4.96266 0.017436 -0.022798 0.040439
6.42771 2.67829 3.17778 -0.042762 0.044390 0.073564
6.83443 3.77418 5.36102 -0.065140 -0.039260 -0.051673
0.98639 4.87923 7.46477 0.021709 -0.024429 0.013193
3.12430 5.54073 8.54282 -0.030817 0.010082 -0.078204
4.34724 7.19677 3.11933 -0.019130 0.033837 -0.024078
6.70650 6.80858 2.62379 0.046814 0.021527 -0.047172
5.97067 7.06501 4.91947 0.001838 0.017385 0.079162
3.40346 6.64807 5.95176 0.151323 0.027208 0.054798
-----------------------------------------------------------------------------------
total drift: 0.008841 -0.019638 -0.017296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3995552251 eV
energy without entropy= -90.4206530764 energy(sigma->0) = -90.40658784
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.235 2.971 0.005 4.211
3 1.238 2.967 0.005 4.210
4 1.244 2.948 0.010 4.202
5 0.670 0.952 0.304 1.926
6 0.669 0.954 0.308 1.930
7 0.674 0.957 0.296 1.928
8 0.688 0.983 0.204 1.874
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 156.542
User time (sec): 155.686
System time (sec): 0.856
Elapsed time (sec): 156.634
Maximum memory used (kb): 884916.
Average memory used (kb): N/A
Minor page faults: 165761
Major page faults: 0
Voluntary context switches: 2871