./iterations/neb0_image05_iter113_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 01:45:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.490- 5 1.64 6 1.65
2 0.533 0.483 0.427- 6 1.63 8 1.70
3 0.324 0.357 0.672- 7 1.62 5 1.66
4 0.333 0.595 0.536- 18 0.99 7 1.69 8 2.12
5 0.331 0.224 0.573- 9 1.49 10 1.49 1 1.64 3 1.66
6 0.593 0.333 0.449- 11 1.48 12 1.50 2 1.63 1 1.65
7 0.286 0.515 0.678- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.507 0.651 0.428- 16 1.50 17 1.51 15 1.58 2 1.70 4 2.12
9 0.329 0.103 0.660- 5 1.49
10 0.213 0.227 0.481- 5 1.49
11 0.649 0.278 0.323- 6 1.48
12 0.695 0.328 0.559- 6 1.50
13 0.139 0.536 0.683- 7 1.48
14 0.360 0.577 0.791- 7 1.48
15 0.412 0.776 0.441- 8 1.58
16 0.524 0.675 0.281- 8 1.50
17 0.609 0.698 0.529- 8 1.51
18 0.303 0.689 0.531- 4 0.99
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)
0.471381710 0.227571020 0.489777540
0.532590030 0.482825150 0.427086280
0.323747320 0.357335510 0.671588550
0.333276800 0.594796350 0.536358340
0.330609590 0.223843640 0.573090990
0.592543020 0.332518300 0.448982930
0.286265490 0.515320930 0.677577580
0.507179570 0.650777000 0.428199700
0.328603880 0.102923500 0.659532040
0.213107950 0.226641300 0.480989020
0.648995680 0.278246370 0.322845350
0.694574880 0.328419350 0.558772840
0.139341800 0.535873850 0.683272610
0.359517900 0.576701070 0.790919420
0.412362140 0.776168600 0.440884260
0.524221440 0.675167330 0.281222430
0.608721600 0.698161980 0.528858840
0.303045270 0.689226650 0.531099280
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)
0.47138171 0.22757102 0.48977754
0.53259003 0.48282515 0.42708628
0.32374732 0.35733551 0.67158855
0.33327680 0.59479635 0.53635834
0.33060959 0.22384364 0.57309099
0.59254302 0.33251830 0.44898293
0.28626549 0.51532093 0.67757758
0.50717957 0.65077700 0.42819970
0.32860388 0.10292350 0.65953204
0.21310795 0.22664130 0.48098902
0.64899568 0.27824637 0.32284535
0.69457488 0.32841935 0.55877284
0.13934180 0.53587385 0.68327261
0.35951790 0.57670107 0.79091942
0.41236214 0.77616860 0.44088426
0.52422144 0.67516733 0.28122243
0.60872160 0.69816198 0.52885884
0.30304527 0.68922665 0.53109928
position of ions in cartesian coordinates (Angst):
4.71381710 2.27571020 4.89777540
5.32590030 4.82825150 4.27086280
3.23747320 3.57335510 6.71588550
3.33276800 5.94796350 5.36358340
3.30609590 2.23843640 5.73090990
5.92543020 3.32518300 4.48982930
2.86265490 5.15320930 6.77577580
5.07179570 6.50777000 4.28199700
3.28603880 1.02923500 6.59532040
2.13107950 2.26641300 4.80989020
6.48995680 2.78246370 3.22845350
6.94574880 3.28419350 5.58772840
1.39341800 5.35873850 6.83272610
3.59517900 5.76701070 7.90919420
4.12362140 7.76168600 4.40884260
5.24221440 6.75167330 2.81222430
6.08721600 6.98161980 5.28858840
3.03045270 6.89226650 5.31099280
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1351
Maximum index for augmentation-charges 4064 (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) : 0.3723404E+03 (-0.1429823E+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 = 1126.04565698
-Hartree energ DENC = -2920.05481634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48041486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00424473
eigenvalues EBANDS = -266.85146560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.34036317 eV
energy without entropy = 372.34460789 energy(sigma->0) = 372.34177807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3686425E+03 (-0.3564480E+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 = 1126.04565698
-Hartree energ DENC = -2920.05481634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48041486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00399878
eigenvalues EBANDS = -635.50218081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69789146 eV
energy without entropy = 3.69389268 energy(sigma->0) = 3.69655853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9776480E+02 (-0.9739923E+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 = 1126.04565698
-Hartree energ DENC = -2920.05481634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48041486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184641
eigenvalues EBANDS = -733.27482899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.06690908 eV
energy without entropy = -94.07875549 energy(sigma->0) = -94.07085788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4727027E+01 (-0.4714505E+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 = 1126.04565698
-Hartree energ DENC = -2920.05481634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48041486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -738.00160724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79393623 eV
energy without entropy = -98.80553375 energy(sigma->0) = -98.79780207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1017030E+00 (-0.1016443E+00)
number of electron 50.0000006 magnetization
augmentation part 2.6572823 magnetization
Broyden mixing:
rms(total) = 0.21820E+01 rms(broyden)= 0.21810E+01
rms(prec ) = 0.26859E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -2920.05481634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48041486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159719
eigenvalues EBANDS = -738.10330989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.89563920 eV
energy without entropy = -98.90723639 energy(sigma->0) = -98.89950493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8331871E+01 (-0.2868490E+01)
number of electron 50.0000008 magnetization
augmentation part 2.1089070 magnetization
Broyden mixing:
rms(total) = 0.11191E+01 rms(broyden)= 0.11188E+01
rms(prec ) = 0.12599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3018.70067974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97161287
PAW double counting = 3054.46864473 -2992.79327287
entropy T*S EENTRO = 0.01365659
eigenvalues EBANDS = -636.20453772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56376797 eV
energy without entropy = -90.57742456 energy(sigma->0) = -90.56832016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8725962E+00 (-0.1793405E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0232876 magnetization
Broyden mixing:
rms(total) = 0.46879E+00 rms(broyden)= 0.46872E+00
rms(prec ) = 0.57811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
1.1318 1.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3044.50665805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04744741
PAW double counting = 4591.27484958 -4529.69945282
entropy T*S EENTRO = 0.01236621
eigenvalues EBANDS = -611.50053232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69117182 eV
energy without entropy = -89.70353802 energy(sigma->0) = -89.69529389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3903756E+00 (-0.6231612E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0434147 magnetization
Broyden mixing:
rms(total) = 0.15600E+00 rms(broyden)= 0.15599E+00
rms(prec ) = 0.21993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
2.1522 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3059.37905810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27642567
PAW double counting = 5277.82086930 -5216.23853195
entropy T*S EENTRO = 0.01167181
eigenvalues EBANDS = -597.47298115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30079624 eV
energy without entropy = -89.31246805 energy(sigma->0) = -89.30468684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8223132E-01 (-0.1250599E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0479304 magnetization
Broyden mixing:
rms(total) = 0.44587E-01 rms(broyden)= 0.44564E-01
rms(prec ) = 0.92987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.3768 1.1462 1.1462 1.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3074.34213629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19879644
PAW double counting = 5525.34143655 -5463.80178138
entropy T*S EENTRO = 0.01171484
eigenvalues EBANDS = -583.30740324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21856492 eV
energy without entropy = -89.23027976 energy(sigma->0) = -89.22246986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1148593E-01 (-0.5181585E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0358044 magnetization
Broyden mixing:
rms(total) = 0.34512E-01 rms(broyden)= 0.34497E-01
rms(prec ) = 0.61422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
2.3323 2.3323 0.9113 1.1366 1.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3083.45800685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58268291
PAW double counting = 5577.29912418 -5515.77810162
entropy T*S EENTRO = 0.01191073
eigenvalues EBANDS = -574.54549651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20707899 eV
energy without entropy = -89.21898971 energy(sigma->0) = -89.21104923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1801093E-02 (-0.1212128E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0417866 magnetization
Broyden mixing:
rms(total) = 0.12276E-01 rms(broyden)= 0.12269E-01
rms(prec ) = 0.33671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
2.6959 2.2580 0.9896 1.0593 1.1427 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3084.93550233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51647574
PAW double counting = 5512.52674230 -5450.96400215
entropy T*S EENTRO = 0.01186190
eigenvalues EBANDS = -573.04526372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20888008 eV
energy without entropy = -89.22074198 energy(sigma->0) = -89.21283405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1733518E-02 (-0.3408916E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0423885 magnetization
Broyden mixing:
rms(total) = 0.12571E-01 rms(broyden)= 0.12570E-01
rms(prec ) = 0.24643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
2.7425 2.7425 0.9396 1.2690 1.2690 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3087.56108229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59660562
PAW double counting = 5517.56833865 -5455.99971556
entropy T*S EENTRO = 0.01189134
eigenvalues EBANDS = -570.50745952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21061360 eV
energy without entropy = -89.22250494 energy(sigma->0) = -89.21457738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.5669988E-02 (-0.2811668E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0405406 magnetization
Broyden mixing:
rms(total) = 0.71633E-02 rms(broyden)= 0.71599E-02
rms(prec ) = 0.13126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
3.8540 2.3357 2.3357 0.9294 1.1146 1.1146 0.9922 0.9922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3089.37650042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61090836
PAW double counting = 5511.48820642 -5449.91434651
entropy T*S EENTRO = 0.01196782
eigenvalues EBANDS = -568.71732743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21628359 eV
energy without entropy = -89.22825141 energy(sigma->0) = -89.22027286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2573954E-02 (-0.8521504E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0398163 magnetization
Broyden mixing:
rms(total) = 0.54993E-02 rms(broyden)= 0.54984E-02
rms(prec ) = 0.89823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7816
4.6959 2.5160 2.3949 1.1958 1.1958 1.0404 0.9072 1.0441 1.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.45084104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64262759
PAW double counting = 5519.29020391 -5457.71679760
entropy T*S EENTRO = 0.01195901
eigenvalues EBANDS = -567.67681758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21885754 eV
energy without entropy = -89.23081655 energy(sigma->0) = -89.22284388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2948759E-02 (-0.9016786E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0400353 magnetization
Broyden mixing:
rms(total) = 0.33548E-02 rms(broyden)= 0.33520E-02
rms(prec ) = 0.52885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7972
5.4944 2.6467 2.1881 1.4847 1.0519 1.0519 1.1365 1.1365 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.67189857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63558791
PAW double counting = 5514.90091490 -5453.32811689
entropy T*S EENTRO = 0.01193436
eigenvalues EBANDS = -567.45103619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22180630 eV
energy without entropy = -89.23374066 energy(sigma->0) = -89.22578442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1094786E-02 (-0.1282005E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0404475 magnetization
Broyden mixing:
rms(total) = 0.24162E-02 rms(broyden)= 0.24158E-02
rms(prec ) = 0.37389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9010
6.1932 2.8728 2.3775 1.9565 0.9295 1.0679 1.0679 1.1475 1.1475 1.0752
1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.60265037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62609521
PAW double counting = 5513.48288730 -5451.90896501
entropy T*S EENTRO = 0.01193845
eigenvalues EBANDS = -567.51301483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22290108 eV
energy without entropy = -89.23483953 energy(sigma->0) = -89.22688057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.1087656E-02 (-0.1846618E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0407166 magnetization
Broyden mixing:
rms(total) = 0.10809E-02 rms(broyden)= 0.10792E-02
rms(prec ) = 0.17719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9180
6.5219 3.0568 2.2953 2.2953 1.5734 1.0537 1.0537 1.1228 1.1228 0.9110
1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.63731538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62363021
PAW double counting = 5515.22566771 -5453.65193312
entropy T*S EENTRO = 0.01194455
eigenvalues EBANDS = -567.47679088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22398874 eV
energy without entropy = -89.23593329 energy(sigma->0) = -89.22797026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4524122E-03 (-0.5013318E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0404544 magnetization
Broyden mixing:
rms(total) = 0.74344E-03 rms(broyden)= 0.74306E-03
rms(prec ) = 0.10786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9418
7.1200 3.5689 2.5527 2.2148 1.0601 1.0601 1.4415 1.0833 1.0833 0.9429
0.9429 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.63166959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62347042
PAW double counting = 5516.37090080 -5454.79781255
entropy T*S EENTRO = 0.01194552
eigenvalues EBANDS = -567.48208393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22444115 eV
energy without entropy = -89.23638668 energy(sigma->0) = -89.22842299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1132366E-03 (-0.9071137E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0404462 magnetization
Broyden mixing:
rms(total) = 0.41586E-03 rms(broyden)= 0.41578E-03
rms(prec ) = 0.62330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9640
7.2331 3.8714 2.5813 2.0512 1.6849 1.6849 1.0610 1.0610 1.1343 1.1343
1.0974 0.9281 0.9866 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.63464166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62331328
PAW double counting = 5516.48064977 -5454.90742563
entropy T*S EENTRO = 0.01194224
eigenvalues EBANDS = -567.47920057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22455439 eV
energy without entropy = -89.23649663 energy(sigma->0) = -89.22853514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1053159E-03 (-0.2327872E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0405443 magnetization
Broyden mixing:
rms(total) = 0.65109E-03 rms(broyden)= 0.65067E-03
rms(prec ) = 0.84360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9996
7.5361 4.5416 2.6287 2.6287 1.9772 1.4692 1.0697 1.0697 1.1173 1.1173
0.9095 0.9797 0.9797 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.62096942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62289488
PAW double counting = 5515.91559250 -5454.34218396
entropy T*S EENTRO = 0.01193780
eigenvalues EBANDS = -567.49273967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22465971 eV
energy without entropy = -89.23659750 energy(sigma->0) = -89.22863897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2858557E-04 (-0.4538448E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0404875 magnetization
Broyden mixing:
rms(total) = 0.36732E-03 rms(broyden)= 0.36729E-03
rms(prec ) = 0.47203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9747
7.7123 4.6791 2.8323 2.4960 2.0047 1.4968 1.1202 1.1202 1.0278 1.0278
1.1136 1.1136 0.9313 0.9313 0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.62311232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62310305
PAW double counting = 5516.07294389 -5454.49967252
entropy T*S EENTRO = 0.01194079
eigenvalues EBANDS = -567.49069935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22468829 eV
energy without entropy = -89.23662908 energy(sigma->0) = -89.22866855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6830400E-05 (-0.5199141E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0404875 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.04565698
-Hartree energ DENC = -3090.62782899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62335148
PAW double counting = 5516.18271611 -5454.60953565
entropy T*S EENTRO = 0.01194273
eigenvalues EBANDS = -567.48614897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22469512 eV
energy without entropy = -89.23663785 energy(sigma->0) = -89.22867603
--------------------------------------------------------------------------------------------------------
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 -79.5044 2 -79.0368 3 -80.0575 4 -80.9406 5 -93.2424
6 -92.8226 7 -93.6491 8 -92.7725 9 -39.7908 10 -39.7616
11 -39.3431 12 -39.3467 13 -40.1511 14 -40.1353 15 -38.6296
16 -38.9673 17 -39.2012 18 -44.5259
E-fermi : -5.0335 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3419 2.00000
2 -24.2290 2.00000
3 -23.5841 2.00000
4 -22.8850 2.00000
5 -14.3535 2.00000
6 -13.3619 2.00000
7 -13.0123 2.00000
8 -11.8896 2.00000
9 -10.6996 2.00000
10 -10.2823 2.00000
11 -9.7086 2.00000
12 -9.3112 2.00000
13 -9.2134 2.00000
14 -8.7479 2.00000
15 -8.6426 2.00000
16 -8.3185 2.00000
17 -8.1878 2.00000
18 -7.5777 2.00000
19 -7.3081 2.00000
20 -7.0519 2.00000
21 -6.6723 2.00000
22 -6.4251 2.00000
23 -6.1520 2.00000
24 -5.5765 2.00084
25 -5.1971 1.98915
26 -0.1165 -0.00000
27 0.0023 -0.00000
28 0.1471 -0.00000
29 0.6424 0.00000
30 0.9159 0.00000
31 1.1745 0.00000
32 1.2983 0.00000
33 1.4061 0.00000
34 1.5450 0.00000
35 1.6545 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3424 2.00000
2 -24.2294 2.00000
3 -23.5846 2.00000
4 -22.8854 2.00000
5 -14.3536 2.00000
6 -13.3624 2.00000
7 -13.0125 2.00000
8 -11.8904 2.00000
9 -10.6994 2.00000
10 -10.2822 2.00000
11 -9.7094 2.00000
12 -9.3114 2.00000
13 -9.2155 2.00000
14 -8.7469 2.00000
15 -8.6431 2.00000
16 -8.3192 2.00000
17 -8.1884 2.00000
18 -7.5782 2.00000
19 -7.3087 2.00000
20 -7.0534 2.00000
21 -6.6727 2.00000
22 -6.4273 2.00000
23 -6.1532 2.00000
24 -5.5775 2.00082
25 -5.1979 1.99100
26 -0.0827 -0.00000
27 0.0869 -0.00000
28 0.2346 -0.00000
29 0.6271 0.00000
30 0.7485 0.00000
31 1.0280 0.00000
32 1.2046 0.00000
33 1.3641 0.00000
34 1.5422 0.00000
35 1.6860 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3424 2.00000
2 -24.2295 2.00000
3 -23.5846 2.00000
4 -22.8855 2.00000
5 -14.3527 2.00000
6 -13.3631 2.00000
7 -13.0145 2.00000
8 -11.8892 2.00000
9 -10.6978 2.00000
10 -10.2761 2.00000
11 -9.7112 2.00000
12 -9.3243 2.00000
13 -9.2165 2.00000
14 -8.7473 2.00000
15 -8.6420 2.00000
16 -8.3174 2.00000
17 -8.1869 2.00000
18 -7.5766 2.00000
19 -7.3037 2.00000
20 -7.0500 2.00000
21 -6.6680 2.00000
22 -6.4237 2.00000
23 -6.1573 2.00000
24 -5.5803 2.00076
25 -5.2059 2.00850
26 -0.0814 -0.00000
27 0.0419 -0.00000
28 0.2145 -0.00000
29 0.6561 0.00000
30 0.8411 0.00000
31 1.0512 0.00000
32 1.2149 0.00000
33 1.3548 0.00000
34 1.5185 0.00000
35 1.7222 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3425 2.00000
2 -24.2295 2.00000
3 -23.5845 2.00000
4 -22.8855 2.00000
5 -14.3537 2.00000
6 -13.3622 2.00000
7 -13.0126 2.00000
8 -11.8901 2.00000
9 -10.6998 2.00000
10 -10.2827 2.00000
11 -9.7094 2.00000
12 -9.3122 2.00000
13 -9.2140 2.00000
14 -8.7484 2.00000
15 -8.6430 2.00000
16 -8.3179 2.00000
17 -8.1885 2.00000
18 -7.5790 2.00000
19 -7.3095 2.00000
20 -7.0508 2.00000
21 -6.6735 2.00000
22 -6.4267 2.00000
23 -6.1524 2.00000
24 -5.5776 2.00082
25 -5.1975 1.98998
26 -0.1007 -0.00000
27 0.0494 -0.00000
28 0.1964 -0.00000
29 0.6036 0.00000
30 0.7734 0.00000
31 1.1712 0.00000
32 1.3011 0.00000
33 1.3749 0.00000
34 1.4714 0.00000
35 1.7268 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3424 2.00000
2 -24.2295 2.00000
3 -23.5845 2.00000
4 -22.8854 2.00000
5 -14.3527 2.00000
6 -13.3632 2.00000
7 -13.0145 2.00000
8 -11.8894 2.00000
9 -10.6971 2.00000
10 -10.2755 2.00000
11 -9.7114 2.00000
12 -9.3242 2.00000
13 -9.2182 2.00000
14 -8.7458 2.00000
15 -8.6423 2.00000
16 -8.3176 2.00000
17 -8.1869 2.00000
18 -7.5763 2.00000
19 -7.3033 2.00000
20 -7.0509 2.00000
21 -6.6676 2.00000
22 -6.4251 2.00000
23 -6.1581 2.00000
24 -5.5804 2.00076
25 -5.2059 2.00862
26 -0.0192 -0.00000
27 0.1130 -0.00000
28 0.2615 -0.00000
29 0.6016 0.00000
30 0.8494 0.00000
31 1.0109 0.00000
32 1.1562 0.00000
33 1.2927 0.00000
34 1.4269 0.00000
35 1.5948 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3424 2.00000
2 -24.2294 2.00000
3 -23.5845 2.00000
4 -22.8855 2.00000
5 -14.3527 2.00000
6 -13.3630 2.00000
7 -13.0146 2.00000
8 -11.8893 2.00000
9 -10.6975 2.00000
10 -10.2760 2.00000
11 -9.7114 2.00000
12 -9.3250 2.00000
13 -9.2166 2.00000
14 -8.7473 2.00000
15 -8.6420 2.00000
16 -8.3164 2.00000
17 -8.1870 2.00000
18 -7.5771 2.00000
19 -7.3041 2.00000
20 -7.0484 2.00000
21 -6.6682 2.00000
22 -6.4247 2.00000
23 -6.1571 2.00000
24 -5.5806 2.00076
25 -5.2056 2.00803
26 -0.0736 -0.00000
27 0.0270 -0.00000
28 0.2848 -0.00000
29 0.6800 0.00000
30 0.8920 0.00000
31 1.0281 0.00000
32 1.2886 0.00000
33 1.3289 0.00000
34 1.4651 0.00000
35 1.5169 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3424 2.00000
2 -24.2294 2.00000
3 -23.5846 2.00000
4 -22.8854 2.00000
5 -14.3537 2.00000
6 -13.3623 2.00000
7 -13.0125 2.00000
8 -11.8904 2.00000
9 -10.6991 2.00000
10 -10.2821 2.00000
11 -9.7096 2.00000
12 -9.3121 2.00000
13 -9.2156 2.00000
14 -8.7468 2.00000
15 -8.6432 2.00000
16 -8.3182 2.00000
17 -8.1886 2.00000
18 -7.5785 2.00000
19 -7.3091 2.00000
20 -7.0519 2.00000
21 -6.6732 2.00000
22 -6.4280 2.00000
23 -6.1528 2.00000
24 -5.5778 2.00081
25 -5.1977 1.99054
26 -0.1163 -0.00000
27 0.1078 -0.00000
28 0.3456 0.00000
29 0.6023 0.00000
30 0.8572 0.00000
31 0.9693 0.00000
32 1.2426 0.00000
33 1.3369 0.00000
34 1.5343 0.00000
35 1.5816 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3420 2.00000
2 -24.2291 2.00000
3 -23.5842 2.00000
4 -22.8850 2.00000
5 -14.3524 2.00000
6 -13.3628 2.00000
7 -13.0143 2.00000
8 -11.8891 2.00000
9 -10.6966 2.00000
10 -10.2751 2.00000
11 -9.7112 2.00000
12 -9.3244 2.00000
13 -9.2181 2.00000
14 -8.7454 2.00000
15 -8.6417 2.00000
16 -8.3162 2.00000
17 -8.1867 2.00000
18 -7.5761 2.00000
19 -7.3032 2.00000
20 -7.0490 2.00000
21 -6.6675 2.00000
22 -6.4254 2.00000
23 -6.1572 2.00000
24 -5.5802 2.00077
25 -5.2056 2.00785
26 -0.0640 -0.00000
27 0.1245 -0.00000
28 0.3085 0.00000
29 0.6451 0.00000
30 0.9332 0.00000
31 1.1229 0.00000
32 1.2220 0.00000
33 1.3108 0.00000
34 1.4413 0.00000
35 1.5715 0.00000
--------------------------------------------------------------------------------------------------------
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
13.649 -16.722 -0.046 -0.022 0.014 0.057 0.028 -0.017
-16.722 20.516 0.058 0.028 -0.017 -0.073 -0.035 0.022
-0.046 0.058 -10.221 0.014 -0.044 12.621 -0.019 0.059
-0.022 0.028 0.014 -10.211 0.057 -0.019 12.607 -0.077
0.014 -0.017 -0.044 0.057 -10.302 0.059 -0.077 12.729
0.057 -0.073 12.621 -0.019 0.059 -15.503 0.025 -0.079
0.028 -0.035 -0.019 12.607 -0.077 0.025 -15.483 0.103
-0.017 0.022 0.059 -0.077 12.729 -0.079 0.103 -15.648
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.161 0.076 -0.046 0.065 0.031 -0.019
0.570 0.140 0.149 0.072 -0.045 0.030 0.014 -0.009
0.161 0.149 2.284 -0.032 0.083 0.293 -0.021 0.060
0.076 0.072 -0.032 2.283 -0.113 -0.020 0.282 -0.078
-0.046 -0.045 0.083 -0.113 2.443 0.060 -0.079 0.404
0.065 0.030 0.293 -0.020 0.060 0.043 -0.006 0.017
0.031 0.014 -0.021 0.282 -0.079 -0.006 0.040 -0.022
-0.019 -0.009 0.060 -0.078 0.404 0.017 -0.022 0.075
------------------------ 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 75.13591 1353.43516 -302.52752 -94.11908 -121.57232 -669.83721
Hartree 824.21842 1716.17678 550.22215 -54.32009 -79.91314 -467.38334
E(xc) -204.13478 -203.13918 -204.46800 -0.03891 -0.19266 -0.62318
Local -1485.68461 -3610.86818 -844.33907 142.10449 196.72730 1120.83139
n-local 13.37127 15.79716 15.02810 -2.52477 0.63035 2.62298
augment 8.02593 5.69632 8.28045 0.81873 0.12084 0.35180
Kinetic 758.97995 710.42315 767.96440 9.08192 3.95018 12.32769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5548536 -4.9457251 -2.3064294 1.0022863 -0.2494395 -1.7098718
in kB -4.0933286 -7.9239286 -3.6953089 1.6058404 -0.3996463 -2.7395178
external PRESSURE = -5.2375220 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.199E+03 0.691E+02 0.594E+02 -.218E+03 -.782E+02 -.580E+01 0.186E+02 0.909E+01 0.280E-03 -.128E-02 -.737E-03
-.102E+03 -.399E+02 0.120E+03 0.959E+02 0.419E+02 -.125E+03 0.648E+01 -.203E+01 0.586E+01 -.287E-03 0.483E-03 -.546E-03
0.653E+02 0.707E+02 -.190E+03 -.585E+02 -.788E+02 0.208E+03 -.692E+01 0.815E+01 -.176E+02 0.850E-05 -.277E-03 0.471E-03
0.104E+03 -.104E+03 0.364E+02 -.925E+02 0.848E+02 -.559E+02 -.119E+02 0.198E+02 0.196E+02 -.430E-04 -.102E-03 -.736E-03
0.117E+03 0.148E+03 -.107E+02 -.119E+03 -.150E+03 0.975E+01 0.180E+01 0.259E+01 0.873E+00 0.372E-03 -.481E-04 -.254E-03
-.176E+03 0.623E+02 0.461E+02 0.179E+03 -.631E+02 -.468E+02 -.340E+01 0.961E+00 0.639E+00 -.515E-03 0.225E-03 -.291E-03
0.986E+02 -.796E+02 -.143E+03 -.101E+03 0.807E+02 0.147E+03 0.202E+01 -.125E+01 -.309E+01 0.487E-04 -.552E-04 -.509E-04
-.559E+02 -.146E+03 0.618E+02 0.630E+02 0.154E+03 -.655E+02 -.686E+01 -.730E+01 0.366E+01 0.340E-04 -.468E-03 -.219E-03
0.102E+02 0.421E+02 -.279E+02 -.103E+02 -.446E+02 0.298E+02 0.230E-01 0.261E+01 -.185E+01 0.473E-05 -.125E-03 0.365E-05
0.452E+02 0.166E+02 0.273E+02 -.476E+02 -.165E+02 -.292E+02 0.247E+01 -.423E-01 0.195E+01 -.762E-04 -.307E-04 -.105E-03
-.309E+02 0.206E+02 0.419E+02 0.322E+02 -.217E+02 -.447E+02 -.119E+01 0.118E+01 0.271E+01 0.685E-04 -.120E-03 -.134E-03
-.463E+02 0.809E+01 -.270E+02 0.483E+02 -.807E+01 0.292E+02 -.210E+01 0.108E+00 -.225E+01 0.116E-03 -.398E-04 0.378E-04
0.513E+02 -.121E+02 -.161E+02 -.545E+02 0.125E+02 0.163E+02 0.319E+01 -.415E+00 -.113E+00 -.123E-03 0.525E-05 0.358E-04
-.110E+02 -.241E+02 -.485E+02 0.126E+02 0.255E+02 0.511E+02 -.162E+01 -.133E+01 -.249E+01 0.488E-04 0.815E-04 0.123E-03
0.846E+01 -.443E+02 0.131E+02 -.954E+01 0.462E+02 -.132E+02 0.117E+01 -.211E+01 0.812E-02 0.198E-04 0.111E-03 -.538E-04
-.980E+01 -.215E+02 0.464E+02 0.104E+02 0.219E+02 -.493E+02 -.264E+00 -.525E+00 0.295E+01 0.508E-04 0.601E-04 -.766E-04
-.379E+02 -.288E+02 -.210E+02 0.399E+02 0.297E+02 0.228E+02 -.198E+01 -.977E+00 -.201E+01 -.243E-05 0.728E-04 -.337E-04
0.453E+02 -.967E+02 0.443E+01 -.475E+02 0.104E+03 -.517E+01 0.219E+01 -.735E+01 0.654E+00 0.357E-04 -.316E-04 -.364E-04
-----------------------------------------------------------------------------------------------
0.227E+02 -.307E+02 -.185E+02 0.568E-13 0.156E-12 -.195E-13 -.227E+02 0.307E+02 0.185E+02 0.412E-04 -.154E-02 -.260E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71382 2.27571 4.89778 -0.227554 -0.066181 0.063645
5.32590 4.82825 4.27086 0.066490 -0.018916 0.057818
3.23747 3.57336 6.71589 -0.046207 0.019447 -0.111416
3.33277 5.94796 5.36358 -0.298758 0.366880 0.064870
3.30610 2.23844 5.73091 0.157230 0.030887 -0.036350
5.92543 3.32518 4.48983 -0.093011 0.246634 -0.056677
2.86265 5.15321 6.77578 -0.162467 -0.212991 0.384586
5.07180 6.50777 4.28200 0.166870 0.174011 -0.043113
3.28604 1.02924 6.59532 -0.003494 0.048972 0.013713
2.13108 2.26641 4.80989 0.081804 0.002965 -0.001382
6.48996 2.78246 3.22845 0.055833 0.077387 -0.069033
6.94575 3.28419 5.58773 -0.086957 0.118340 -0.079182
1.39342 5.35874 6.83273 -0.071505 0.008772 0.114798
3.59518 5.76701 7.90919 -0.020107 -0.006192 0.073824
4.12362 7.76169 4.40884 0.083544 -0.243851 -0.036880
5.24221 6.75167 2.81222 0.351683 -0.093445 0.028238
6.08722 6.98162 5.28859 0.014992 -0.098948 -0.279689
3.03045 6.89227 5.31099 0.031613 -0.353770 -0.087769
-----------------------------------------------------------------------------------
total drift: -0.016882 0.017766 0.016203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2246951212 eV
energy without entropy= -89.2366378471 energy(sigma->0) = -89.22867603
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.970 0.004 4.206
3 1.236 2.973 0.005 4.214
4 1.252 2.946 0.010 4.208
5 0.673 0.952 0.300 1.925
6 0.668 0.950 0.308 1.927
7 0.679 0.962 0.293 1.934
8 0.660 0.891 0.216 1.767
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
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 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 9.14 15.63 1.14 25.91
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.115
User time (sec): 158.215
System time (sec): 0.900
Elapsed time (sec): 159.633
Maximum memory used (kb): 890684.
Average memory used (kb): N/A
Minor page faults: 146297
Major page faults: 0
Voluntary context switches: 4396