iterations/neb0_image08_iter79_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 00:09:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.218 0.489- 5 1.64 6 1.65
2 0.557 0.459 0.401- 6 1.64 8 1.64
3 0.330 0.353 0.677- 7 1.64 5 1.65
4 0.368 0.585 0.543- 7 1.64 8 1.64
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.308 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.330 0.100 0.664- 5 1.48
10 0.218 0.226 0.484- 5 1.49
11 0.663 0.245 0.324- 6 1.48
12 0.696 0.315 0.559- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.572 0.800- 7 1.49
15 0.333 0.841 0.416- 18 0.74
16 0.472 0.684 0.333- 8 1.48
17 0.608 0.670 0.539- 8 1.49
18 0.315 0.816 0.484- 15 0.74
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)
0.471722820 0.218172290 0.489209580
0.557195690 0.459197380 0.401120140
0.329962940 0.353497460 0.676517230
0.367687220 0.585409180 0.543301270
0.333819510 0.221121920 0.578083500
0.602340240 0.307597000 0.444039180
0.298823860 0.514920870 0.674741380
0.504220300 0.605146450 0.453724740
0.330184350 0.100404960 0.664180750
0.218134580 0.225877900 0.484485060
0.663329770 0.244550920 0.324379320
0.696458730 0.315117740 0.559444040
0.152068120 0.537860200 0.665176850
0.356231200 0.572140660 0.799713630
0.333059960 0.840853970 0.416474820
0.472078200 0.683860550 0.333009540
0.607634910 0.670407840 0.539020300
0.315133700 0.816380680 0.484436650
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)
0.47172282 0.21817229 0.48920958
0.55719569 0.45919738 0.40112014
0.32996294 0.35349746 0.67651723
0.36768722 0.58540918 0.54330127
0.33381951 0.22112192 0.57808350
0.60234024 0.30759700 0.44403918
0.29882386 0.51492087 0.67474138
0.50422030 0.60514645 0.45372474
0.33018435 0.10040496 0.66418075
0.21813458 0.22587790 0.48448506
0.66332977 0.24455092 0.32437932
0.69645873 0.31511774 0.55944404
0.15206812 0.53786020 0.66517685
0.35623120 0.57214066 0.79971363
0.33305996 0.84085397 0.41647482
0.47207820 0.68386055 0.33300954
0.60763491 0.67040784 0.53902030
0.31513370 0.81638068 0.48443665
position of ions in cartesian coordinates (Angst):
4.71722820 2.18172290 4.89209580
5.57195690 4.59197380 4.01120140
3.29962940 3.53497460 6.76517230
3.67687220 5.85409180 5.43301270
3.33819510 2.21121920 5.78083500
6.02340240 3.07597000 4.44039180
2.98823860 5.14920870 6.74741380
5.04220300 6.05146450 4.53724740
3.30184350 1.00404960 6.64180750
2.18134580 2.25877900 4.84485060
6.63329770 2.44550920 3.24379320
6.96458730 3.15117740 5.59444040
1.52068120 5.37860200 6.65176850
3.56231200 5.72140660 7.99713630
3.33059960 8.40853970 4.16474820
4.72078200 6.83860550 3.33009540
6.07634910 6.70407840 5.39020300
3.15133700 8.16380680 4.84436650
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4065 (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) : 0.3763424E+03 (-0.1428293E+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 = 1101.70549018
-Hartree energ DENC = -2892.06621968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24148096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00574895
eigenvalues EBANDS = -266.26888131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.34243709 eV
energy without entropy = 376.33668814 energy(sigma->0) = 376.34052077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3725497E+03 (-0.3591014E+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 = 1101.70549018
-Hartree energ DENC = -2892.06621968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24148096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00468013
eigenvalues EBANDS = -638.81753545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.79271413 eV
energy without entropy = 3.78803400 energy(sigma->0) = 3.79115409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1006318E+03 (-0.1002975E+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 = 1101.70549018
-Hartree energ DENC = -2892.06621968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24148096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01566883
eigenvalues EBANDS = -739.46033153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83909324 eV
energy without entropy = -96.85476208 energy(sigma->0) = -96.84431619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4302609E+01 (-0.4292888E+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 = 1101.70549018
-Hartree energ DENC = -2892.06621968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24148096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02096750
eigenvalues EBANDS = -743.76823959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14170263 eV
energy without entropy = -101.16267014 energy(sigma->0) = -101.14869180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8447039E-01 (-0.8443357E-01)
number of electron 50.0000041 magnetization
augmentation part 2.6978808 magnetization
Broyden mixing:
rms(total) = 0.22740E+01 rms(broyden)= 0.22731E+01
rms(prec ) = 0.27762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -2892.06621968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24148096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055581
eigenvalues EBANDS = -743.85229829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22617302 eV
energy without entropy = -101.24672883 energy(sigma->0) = -101.23302496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8640694E+01 (-0.3081603E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1299480 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
1.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -2994.01716001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04753630
PAW double counting = 3162.59063687 -3100.98089518
entropy T*S EENTRO = 0.01906406
eigenvalues EBANDS = -638.58530218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58547877 eV
energy without entropy = -92.60454282 energy(sigma->0) = -92.59183345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8730454E+00 (-0.1691522E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0437319 magnetization
Broyden mixing:
rms(total) = 0.48116E+00 rms(broyden)= 0.48110E+00
rms(prec ) = 0.58576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1114 1.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3020.74474297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22530701
PAW double counting = 4890.54443146 -4829.06208393
entropy T*S EENTRO = 0.01670264
eigenvalues EBANDS = -613.03268897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71243339 eV
energy without entropy = -91.72913604 energy(sigma->0) = -91.71800094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3807228E+00 (-0.5575638E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0630357 magnetization
Broyden mixing:
rms(total) = 0.16260E+00 rms(broyden)= 0.16259E+00
rms(prec ) = 0.22247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.1909 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3036.60888318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52820389
PAW double counting = 5665.58721152 -5604.11652618
entropy T*S EENTRO = 0.01516232
eigenvalues EBANDS = -598.07752035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33171061 eV
energy without entropy = -91.34687292 energy(sigma->0) = -91.33676471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8344274E-01 (-0.1302892E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0651074 magnetization
Broyden mixing:
rms(total) = 0.42690E-01 rms(broyden)= 0.42667E-01
rms(prec ) = 0.86754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5957
2.4657 1.0959 1.0959 1.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3052.47482096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52474706
PAW double counting = 5969.71569585 -5908.29848460
entropy T*S EENTRO = 0.01509989
eigenvalues EBANDS = -583.07114649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24826787 eV
energy without entropy = -91.26336776 energy(sigma->0) = -91.25330116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9436166E-02 (-0.4759426E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0542487 magnetization
Broyden mixing:
rms(total) = 0.30912E-01 rms(broyden)= 0.30899E-01
rms(prec ) = 0.53881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
2.5041 2.5041 0.9477 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3062.84968293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93003753
PAW double counting = 5983.54239928 -5922.14049484
entropy T*S EENTRO = 0.01548208
eigenvalues EBANDS = -573.07721420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23883170 eV
energy without entropy = -91.25431378 energy(sigma->0) = -91.24399240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4762520E-02 (-0.1443602E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0620988 magnetization
Broyden mixing:
rms(total) = 0.15943E-01 rms(broyden)= 0.15935E-01
rms(prec ) = 0.30722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
2.8340 2.0179 2.0179 0.9417 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3063.97413932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81994436
PAW double counting = 5891.93551342 -5830.48371053
entropy T*S EENTRO = 0.01539408
eigenvalues EBANDS = -571.89723761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24359422 eV
energy without entropy = -91.25898830 energy(sigma->0) = -91.24872558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2939260E-02 (-0.3300205E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0628558 magnetization
Broyden mixing:
rms(total) = 0.13042E-01 rms(broyden)= 0.13041E-01
rms(prec ) = 0.20804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
3.6642 2.5984 1.9705 0.9843 1.0333 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3066.99491324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92123187
PAW double counting = 5914.62571532 -5853.17071423
entropy T*S EENTRO = 0.01533668
eigenvalues EBANDS = -568.98383125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24653348 eV
energy without entropy = -91.26187016 energy(sigma->0) = -91.25164571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.3762625E-02 (-0.2016797E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0593322 magnetization
Broyden mixing:
rms(total) = 0.45888E-02 rms(broyden)= 0.45833E-02
rms(prec ) = 0.89434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
4.5407 2.5710 2.1770 1.3968 0.9677 1.0001 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3068.63137422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94229072
PAW double counting = 5918.52918683 -5857.07783827
entropy T*S EENTRO = 0.01540817
eigenvalues EBANDS = -567.36861071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25029611 eV
energy without entropy = -91.26570428 energy(sigma->0) = -91.25543216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3167741E-02 (-0.5291361E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0588838 magnetization
Broyden mixing:
rms(total) = 0.41280E-02 rms(broyden)= 0.41267E-02
rms(prec ) = 0.61770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9679
5.6778 2.6883 2.4384 1.6667 0.9144 1.0793 1.0793 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.29476838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95375118
PAW double counting = 5925.99402285 -5864.54388080
entropy T*S EENTRO = 0.01542620
eigenvalues EBANDS = -566.71865629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25346385 eV
energy without entropy = -91.26889005 energy(sigma->0) = -91.25860592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2119713E-02 (-0.1879166E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0586206 magnetization
Broyden mixing:
rms(total) = 0.37202E-02 rms(broyden)= 0.37199E-02
rms(prec ) = 0.49605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0447
6.5291 2.9026 2.4806 2.0301 1.1842 1.1842 0.9561 0.9561 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.51646648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95663963
PAW double counting = 5926.10390885 -5864.65560174
entropy T*S EENTRO = 0.01540809
eigenvalues EBANDS = -566.50011328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25558356 eV
energy without entropy = -91.27099165 energy(sigma->0) = -91.26071959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1073224E-02 (-0.3896572E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0602434 magnetization
Broyden mixing:
rms(total) = 0.23817E-02 rms(broyden)= 0.23793E-02
rms(prec ) = 0.30951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0224
6.8842 3.2136 2.5597 2.0009 1.1626 0.9373 0.9373 1.1507 1.1507 1.1245
1.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.26382820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93782505
PAW double counting = 5916.67413667 -5855.22205807
entropy T*S EENTRO = 0.01537761
eigenvalues EBANDS = -566.73875122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25665679 eV
energy without entropy = -91.27203440 energy(sigma->0) = -91.26178266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2702506E-03 (-0.7218200E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0599214 magnetization
Broyden mixing:
rms(total) = 0.12441E-02 rms(broyden)= 0.12435E-02
rms(prec ) = 0.16131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0509
7.1658 3.6387 2.6263 2.2659 1.7186 1.1993 1.1993 1.1147 1.1147 0.9131
0.9131 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.31088676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94078887
PAW double counting = 5919.22604209 -5857.77509789
entropy T*S EENTRO = 0.01540395
eigenvalues EBANDS = -566.69381866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25692704 eV
energy without entropy = -91.27233099 energy(sigma->0) = -91.26206169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2321624E-03 (-0.4557102E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0597800 magnetization
Broyden mixing:
rms(total) = 0.11325E-02 rms(broyden)= 0.11322E-02
rms(prec ) = 0.14196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.3712 4.0983 2.5110 2.5110 1.8559 1.1464 1.1464 1.0586 1.0586 0.9147
0.9147 0.8367 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.27159545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93918753
PAW double counting = 5919.12338169 -5857.67224540
entropy T*S EENTRO = 0.01540555
eigenvalues EBANDS = -566.73193451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25715920 eV
energy without entropy = -91.27256475 energy(sigma->0) = -91.26229438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3860893E-04 (-0.7762393E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0596840 magnetization
Broyden mixing:
rms(total) = 0.48352E-03 rms(broyden)= 0.48334E-03
rms(prec ) = 0.60872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9914
7.5409 4.1982 2.6165 2.4763 1.8578 1.0299 1.0299 1.1532 1.1532 1.0447
1.0447 0.9243 0.9048 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.26846923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93922841
PAW double counting = 5919.26792068 -5857.81692008
entropy T*S EENTRO = 0.01539667
eigenvalues EBANDS = -566.73499562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25719781 eV
energy without entropy = -91.27259448 energy(sigma->0) = -91.26233003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3453799E-04 (-0.1178199E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0597089 magnetization
Broyden mixing:
rms(total) = 0.40376E-03 rms(broyden)= 0.40336E-03
rms(prec ) = 0.51062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0182
7.7791 4.5985 2.6448 2.6448 1.8637 1.8637 0.9314 0.9314 1.1186 1.1186
1.0542 1.0542 0.9274 0.9274 0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.26817230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93923725
PAW double counting = 5919.56358681 -5858.11255418
entropy T*S EENTRO = 0.01539130
eigenvalues EBANDS = -566.73536259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25723235 eV
energy without entropy = -91.27262364 energy(sigma->0) = -91.26236278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2342264E-04 (-0.3180377E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0596874 magnetization
Broyden mixing:
rms(total) = 0.32879E-03 rms(broyden)= 0.32876E-03
rms(prec ) = 0.41626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0089
7.9235 4.8248 2.8891 2.4698 2.0577 2.0577 0.9898 0.9898 1.1423 1.1423
1.0558 1.0558 0.9377 0.9377 0.8345 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.27438821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93964495
PAW double counting = 5920.21682516 -5858.76596945
entropy T*S EENTRO = 0.01539292
eigenvalues EBANDS = -566.72940251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25725577 eV
energy without entropy = -91.27264869 energy(sigma->0) = -91.26238674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.6078536E-05 (-0.1775867E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0596874 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.70549018
-Hartree energ DENC = -3069.28080694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94005666
PAW double counting = 5920.50081000 -5859.05007133
entropy T*S EENTRO = 0.01539622
eigenvalues EBANDS = -566.72328783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25726185 eV
energy without entropy = -91.27265807 energy(sigma->0) = -91.26239392
--------------------------------------------------------------------------------------------------------
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 -79.6769 2 -79.7105 3 -79.7206 4 -79.7261 5 -93.1302
6 -93.1248 7 -93.1564 8 -93.1303 9 -39.7001 10 -39.6474
11 -39.7046 12 -39.6463 13 -39.6890 14 -39.6946 15 -40.3941
16 -39.7211 17 -39.7017 18 -40.4178
E-fermi : -5.7488 XC(G=0): -2.5818 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3384 2.00000
2 -23.8087 2.00000
3 -23.7951 2.00000
4 -23.2448 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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-16.759 20.564 0.055 0.027 -0.005 -0.070 -0.034 0.007
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-0.021 0.027 0.012 -10.250 0.063 -0.016 12.662 -0.084
0.004 -0.005 -0.038 0.063 -10.341 0.050 -0.084 12.783
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total augmentation occupancy for first ion, spin component: 1
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0.152 0.141 2.268 -0.028 0.074 0.281 -0.017 0.052
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-0.006 -0.003 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 71.78441 1250.16301 -220.24407 -71.87650 -54.09178 -723.45670
Hartree 785.29145 1701.53897 582.43690 -55.42835 -38.34441 -470.26148
E(xc) -204.74126 -204.14209 -204.81766 -0.06577 -0.07416 -0.62929
Local -1437.98609 -3512.58552 -946.49577 126.95256 89.61743 1169.62253
n-local 15.11108 14.71179 15.18644 -0.02446 0.09564 0.60069
augment 7.62983 6.95235 7.80870 0.01009 0.05215 0.77026
Kinetic 752.89398 734.33062 755.62700 -0.21903 2.54245 23.11791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4835338 -1.4978055 -2.9653930 -0.6514557 -0.2026767 -0.2360723
in kB -3.9790616 -2.3997500 -4.7510854 -1.0437476 -0.3247240 -0.3782297
external PRESSURE = -3.7099657 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
-----------------------------------------------------------------------------------------------
-.369E+02 0.193E+03 0.649E+02 0.386E+02 -.211E+03 -.736E+02 -.160E+01 0.177E+02 0.868E+01 0.398E-04 0.596E-04 0.130E-03
-.118E+03 -.426E+02 0.171E+03 0.119E+03 0.437E+02 -.190E+03 -.122E+01 -.110E+01 0.193E+02 0.115E-03 0.180E-03 -.512E-03
0.683E+02 0.637E+02 -.195E+03 -.629E+02 -.698E+02 0.214E+03 -.532E+01 0.596E+01 -.194E+02 0.221E-04 -.571E-04 0.746E-03
0.974E+02 -.152E+03 0.124E+02 -.111E+03 0.161E+03 -.208E+02 0.132E+02 -.970E+01 0.843E+01 0.968E-04 0.168E-03 0.874E-04
0.118E+03 0.140E+03 -.158E+02 -.121E+03 -.142E+03 0.154E+02 0.260E+01 0.220E+01 0.406E+00 -.585E-04 0.456E-03 0.522E-03
-.171E+03 0.766E+02 0.391E+02 0.174E+03 -.772E+02 -.389E+02 -.329E+01 0.525E+00 -.167E+00 -.115E-03 0.573E-03 -.207E-03
0.108E+03 -.865E+02 -.136E+03 -.110E+03 0.879E+02 0.139E+03 0.167E+01 -.139E+01 -.216E+01 0.215E-03 -.552E-03 0.140E-04
-.812E+02 -.155E+03 0.558E+02 0.829E+02 0.157E+03 -.566E+02 -.172E+01 -.266E+01 0.899E+00 0.312E-04 -.502E-03 -.132E-03
0.110E+02 0.416E+02 -.290E+02 -.110E+02 -.442E+02 0.309E+02 0.789E-01 0.262E+01 -.187E+01 -.301E-04 -.201E-04 0.514E-04
0.461E+02 0.147E+02 0.271E+02 -.486E+02 -.146E+02 -.291E+02 0.245E+01 -.899E-01 0.200E+01 -.322E-04 0.639E-05 0.311E-04
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.136E+01 0.261E+01 0.206E-04 0.172E-04 -.532E-04
-.456E+02 0.710E+01 -.295E+02 0.476E+02 -.696E+01 0.319E+02 -.198E+01 -.150E+00 -.243E+01 0.265E-04 0.359E-04 0.223E-04
0.515E+02 -.144E+02 -.104E+02 -.546E+02 0.149E+02 0.102E+02 0.314E+01 -.489E+00 0.207E+00 -.143E-04 -.334E-04 0.577E-04
-.613E+01 -.237E+02 -.488E+02 0.735E+01 0.249E+02 0.515E+02 -.122E+01 -.121E+01 -.267E+01 0.892E-05 -.129E-04 0.380E-04
0.608E+01 -.203E+02 0.296E+02 -.488E+01 0.222E+02 -.345E+02 -.122E+01 -.168E+01 0.472E+01 0.306E-04 0.118E-04 0.474E-04
0.749E+00 -.321E+02 0.435E+02 -.144E+01 0.339E+02 -.462E+02 0.715E+00 -.173E+01 0.268E+01 0.286E-04 0.152E-05 -.248E-04
-.400E+02 -.322E+02 -.197E+02 0.422E+02 0.336E+02 0.215E+02 -.218E+01 -.139E+01 -.180E+01 -.149E-04 -.108E-04 -.635E-05
0.186E+02 -.137E+02 -.124E+02 -.200E+02 0.121E+02 0.173E+02 0.128E+01 0.173E+01 -.471E+01 0.445E-04 0.306E-04 0.517E-05
-----------------------------------------------------------------------------------------------
-.409E+01 -.105E+02 -.147E+02 -.604E-13 0.373E-13 0.142E-13 0.410E+01 0.105E+02 0.147E+02 0.414E-03 0.351E-03 0.817E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71723 2.18172 4.89210 0.103166 0.016487 -0.051559
5.57196 4.59197 4.01120 0.113841 0.008611 -0.043301
3.29963 3.53497 6.76517 0.011456 -0.115353 -0.013094
3.67687 5.85409 5.43301 -0.016583 -0.022315 0.051095
3.33820 2.21122 5.78083 -0.056060 0.018162 0.028362
6.02340 3.07597 4.44039 -0.025109 -0.131331 0.048991
2.98824 5.14921 6.74741 -0.041667 0.048480 0.035370
5.04220 6.05146 4.53725 -0.011246 -0.061195 0.042645
3.30184 1.00405 6.64181 0.017006 -0.012816 0.025016
2.18135 2.25878 4.84485 -0.027712 -0.007717 -0.009752
6.63330 2.44551 3.24379 -0.006823 -0.054107 0.030985
6.96459 3.15118 5.59444 0.036756 -0.005153 -0.023902
1.52068 5.37860 6.65177 0.022012 0.005698 -0.000728
3.56231 5.72141 7.99714 -0.008823 -0.014201 -0.038064
3.33060 8.40854 4.16475 -0.016814 0.236931 -0.177903
4.72078 6.83861 3.33010 0.021728 0.017403 -0.061041
6.07635 6.70408 5.39020 0.027183 -0.004266 -0.030149
3.15134 8.16381 4.84437 -0.142309 0.076682 0.187029
-----------------------------------------------------------------------------------
total drift: 0.013293 0.006008 0.000690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2572618484 eV
energy without entropy= -91.2726580698 energy(sigma->0) = -91.26239392
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.215
2 1.237 2.977 0.005 4.219
3 1.238 2.969 0.005 4.212
4 1.236 2.976 0.005 4.217
5 0.673 0.957 0.304 1.934
6 0.672 0.958 0.307 1.937
7 0.673 0.957 0.306 1.936
8 0.674 0.960 0.307 1.942
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 156.275
User time (sec): 155.391
System time (sec): 0.884
Elapsed time (sec): 156.467
Maximum memory used (kb): 890956.
Average memory used (kb): N/A
Minor page faults: 160404
Major page faults: 0
Voluntary context switches: 2728