iterations/neb0_image07_iter200_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 05:49:26
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 0.474 0.232 0.496- 6 1.64 5 1.65
2 0.598 0.463 0.422- 8 1.64 6 1.64
3 0.307 0.349 0.678- 7 1.64 5 1.65
4 0.352 0.546 0.503- 8 1.65 7 1.66
5 0.333 0.218 0.581- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.616 0.302 0.452- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.290 0.510 0.653- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.496 0.590 0.435- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.345 0.098 0.668- 5 1.48
10 0.221 0.208 0.482- 5 1.49
11 0.662 0.235 0.326- 6 1.49
12 0.714 0.288 0.563- 6 1.49
13 0.148 0.550 0.651- 7 1.48
14 0.368 0.580 0.759- 7 1.49
15 0.344 0.916 0.502- 18 0.75
16 0.470 0.638 0.296- 8 1.49
17 0.558 0.693 0.523- 8 1.49
18 0.315 0.858 0.540- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474014000 0.232068380 0.495577130
0.598474380 0.462562580 0.422436310
0.306631830 0.348751400 0.678263860
0.352133640 0.546295010 0.503047000
0.333255370 0.218134180 0.581198680
0.615601400 0.301607640 0.451713790
0.290460090 0.510236000 0.653147370
0.495761610 0.590088360 0.434793300
0.344915130 0.098316830 0.668098850
0.221474290 0.207918000 0.482485430
0.661607160 0.234910530 0.326414100
0.713907930 0.287570340 0.562842590
0.147739040 0.550287040 0.651114420
0.368018660 0.580407730 0.758833640
0.344028320 0.915506690 0.502031960
0.469583800 0.637633730 0.296185560
0.557884580 0.692706790 0.523296380
0.314594690 0.857516590 0.539577450
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)
0.47401400 0.23206838 0.49557713
0.59847438 0.46256258 0.42243631
0.30663183 0.34875140 0.67826386
0.35213364 0.54629501 0.50304700
0.33325537 0.21813418 0.58119868
0.61560140 0.30160764 0.45171379
0.29046009 0.51023600 0.65314737
0.49576161 0.59008836 0.43479330
0.34491513 0.09831683 0.66809885
0.22147429 0.20791800 0.48248543
0.66160716 0.23491053 0.32641410
0.71390793 0.28757034 0.56284259
0.14773904 0.55028704 0.65111442
0.36801866 0.58040773 0.75883364
0.34402832 0.91550669 0.50203196
0.46958380 0.63763373 0.29618556
0.55788458 0.69270679 0.52329638
0.31459469 0.85751659 0.53957745
position of ions in cartesian coordinates (Angst):
4.74014000 2.32068380 4.95577130
5.98474380 4.62562580 4.22436310
3.06631830 3.48751400 6.78263860
3.52133640 5.46295010 5.03047000
3.33255370 2.18134180 5.81198680
6.15601400 3.01607640 4.51713790
2.90460090 5.10236000 6.53147370
4.95761610 5.90088360 4.34793300
3.44915130 0.98316830 6.68098850
2.21474290 2.07918000 4.82485430
6.61607160 2.34910530 3.26414100
7.13907930 2.87570340 5.62842590
1.47739040 5.50287040 6.51114420
3.68018660 5.80407730 7.58833640
3.44028320 9.15506690 5.02031960
4.69583800 6.37633730 2.96185560
5.57884580 6.92706790 5.23296380
3.14594690 8.57516590 5.39577450
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4058 (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) : 0.3706292E+03 (-0.1431953E+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 = 1096.48737972
-Hartree energ DENC = -2888.83985604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11450357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00046843
eigenvalues EBANDS = -269.85717638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.62920043 eV
energy without entropy = 370.62966887 energy(sigma->0) = 370.62935658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3671678E+03 (-0.3549102E+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 = 1096.48737972
-Hartree energ DENC = -2888.83985604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11450357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01041987
eigenvalues EBANDS = -637.03586052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46140460 eV
energy without entropy = 3.45098472 energy(sigma->0) = 3.45793131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9996441E+02 (-0.9966553E+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 = 1096.48737972
-Hartree energ DENC = -2888.83985604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11450357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454433
eigenvalues EBANDS = -737.00439201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50300244 eV
energy without entropy = -96.51754677 energy(sigma->0) = -96.50785055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4554427E+01 (-0.4541723E+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 = 1096.48737972
-Hartree energ DENC = -2888.83985604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11450357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01682630
eigenvalues EBANDS = -741.56110053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05742899 eV
energy without entropy = -101.07425528 energy(sigma->0) = -101.06303775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9154776E-01 (-0.9149574E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6904273 magnetization
Broyden mixing:
rms(total) = 0.22574E+01 rms(broyden)= 0.22565E+01
rms(prec ) = 0.27598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -2888.83985604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11450357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01655977
eigenvalues EBANDS = -741.65238175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14897675 eV
energy without entropy = -101.16553651 energy(sigma->0) = -101.15449667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8587895E+01 (-0.3073734E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1213646 magnetization
Broyden mixing:
rms(total) = 0.11820E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.13138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -2990.15742632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91143630
PAW double counting = 3141.21475883 -3079.58550750
entropy T*S EENTRO = 0.01662336
eigenvalues EBANDS = -637.08349684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56108125 eV
energy without entropy = -92.57770461 energy(sigma->0) = -92.56662237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8425830E+00 (-0.1722176E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0363911 magnetization
Broyden mixing:
rms(total) = 0.47893E+00 rms(broyden)= 0.47886E+00
rms(prec ) = 0.58265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1149 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3016.25673134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05494008
PAW double counting = 4829.59019991 -4768.07639148
entropy T*S EENTRO = 0.01463922
eigenvalues EBANDS = -612.16768559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71849829 eV
energy without entropy = -91.73313750 energy(sigma->0) = -91.72337803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3717748E+00 (-0.5356926E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0563220 magnetization
Broyden mixing:
rms(total) = 0.16212E+00 rms(broyden)= 0.16211E+00
rms(prec ) = 0.22124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1969 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3031.79304528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34254148
PAW double counting = 5589.56767445 -5528.06209641
entropy T*S EENTRO = 0.01324688
eigenvalues EBANDS = -597.53757557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34672354 eV
energy without entropy = -91.35997042 energy(sigma->0) = -91.35113916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8155059E-01 (-0.1285712E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0575419 magnetization
Broyden mixing:
rms(total) = 0.41987E-01 rms(broyden)= 0.41966E-01
rms(prec ) = 0.84712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.4469 1.0929 1.0929 1.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3047.59267635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34304138
PAW double counting = 5885.81193895 -5824.36138499
entropy T*S EENTRO = 0.01296256
eigenvalues EBANDS = -582.60158542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26517295 eV
energy without entropy = -91.27813551 energy(sigma->0) = -91.26949380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8703651E-02 (-0.4136884E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0477451 magnetization
Broyden mixing:
rms(total) = 0.28942E-01 rms(broyden)= 0.28931E-01
rms(prec ) = 0.52126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
2.4918 2.4918 0.9554 1.1567 1.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3057.29699923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72018035
PAW double counting = 5897.88354943 -5836.44528310
entropy T*S EENTRO = 0.01317658
eigenvalues EBANDS = -573.25362425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25646930 eV
energy without entropy = -91.26964588 energy(sigma->0) = -91.26086149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4396038E-02 (-0.1150163E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0542723 magnetization
Broyden mixing:
rms(total) = 0.14148E-01 rms(broyden)= 0.14140E-01
rms(prec ) = 0.29533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
2.7603 1.8952 1.8952 0.9591 1.1581 1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3058.77953731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63673952
PAW double counting = 5817.17556689 -5755.69281502
entropy T*S EENTRO = 0.01324808
eigenvalues EBANDS = -571.73659842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26086534 eV
energy without entropy = -91.27411342 energy(sigma->0) = -91.26528136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2985484E-02 (-0.2532403E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0541792 magnetization
Broyden mixing:
rms(total) = 0.95554E-02 rms(broyden)= 0.95548E-02
rms(prec ) = 0.18516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
3.6773 2.5275 2.1055 1.1496 1.1496 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3061.62938130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73574274
PAW double counting = 5838.84857440 -5777.36403525
entropy T*S EENTRO = 0.01314816
eigenvalues EBANDS = -568.99043047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26385082 eV
energy without entropy = -91.27699898 energy(sigma->0) = -91.26823354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3738841E-02 (-0.1522092E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0526546 magnetization
Broyden mixing:
rms(total) = 0.50661E-02 rms(broyden)= 0.50637E-02
rms(prec ) = 0.94504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
3.7516 2.3419 2.2441 0.9392 1.1696 1.1696 1.2201 1.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3063.37542897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75123994
PAW double counting = 5835.54645012 -5774.05951852
entropy T*S EENTRO = 0.01315620
eigenvalues EBANDS = -567.26601936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26758966 eV
energy without entropy = -91.28074587 energy(sigma->0) = -91.27197506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.3436339E-02 (-0.9917229E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0535555 magnetization
Broyden mixing:
rms(total) = 0.49109E-02 rms(broyden)= 0.49087E-02
rms(prec ) = 0.73884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
5.1345 2.4779 2.4779 1.1179 1.1179 0.8958 1.2106 1.2106 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3063.73109006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74543262
PAW double counting = 5837.97505946 -5776.48846385
entropy T*S EENTRO = 0.01333338
eigenvalues EBANDS = -566.90782847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27102600 eV
energy without entropy = -91.28435938 energy(sigma->0) = -91.27547046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1271091E-02 (-0.4137261E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0522586 magnetization
Broyden mixing:
rms(total) = 0.37495E-02 rms(broyden)= 0.37481E-02
rms(prec ) = 0.53315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
5.7683 2.7309 2.0627 2.0627 1.1353 1.1353 0.9417 0.9417 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3064.12988661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75844786
PAW double counting = 5844.35114443 -5782.86821091
entropy T*S EENTRO = 0.01329848
eigenvalues EBANDS = -566.51962125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27229709 eV
energy without entropy = -91.28559557 energy(sigma->0) = -91.27672992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8728611E-03 (-0.2002277E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0523649 magnetization
Broyden mixing:
rms(total) = 0.14239E-02 rms(broyden)= 0.14222E-02
rms(prec ) = 0.25006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
6.7279 3.0927 2.5151 1.9443 1.1770 1.1770 1.2292 0.9605 0.9605 0.9858
0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3064.05058852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74885381
PAW double counting = 5840.19966369 -5778.71537919
entropy T*S EENTRO = 0.01325498
eigenvalues EBANDS = -566.59150564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27316995 eV
energy without entropy = -91.28642494 energy(sigma->0) = -91.27758828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8715943E-03 (-0.1282012E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0527075 magnetization
Broyden mixing:
rms(total) = 0.15782E-02 rms(broyden)= 0.15775E-02
rms(prec ) = 0.21086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9702
7.0386 3.3127 2.5010 2.1689 1.4658 1.0007 1.0007 1.1502 1.1502 0.9759
0.9759 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3064.02461945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74667145
PAW double counting = 5839.26920732 -5777.78385970
entropy T*S EENTRO = 0.01323474
eigenvalues EBANDS = -566.61720682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27404155 eV
energy without entropy = -91.28727629 energy(sigma->0) = -91.27845313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2425521E-03 (-0.2567721E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0526369 magnetization
Broyden mixing:
rms(total) = 0.68766E-03 rms(broyden)= 0.68746E-03
rms(prec ) = 0.92103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.1969 3.8525 2.6115 2.6115 1.7382 1.0507 1.0507 1.1571 1.1571 1.0974
1.0872 0.9152 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3064.00247889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74510783
PAW double counting = 5838.41364082 -5776.92824326
entropy T*S EENTRO = 0.01326451
eigenvalues EBANDS = -566.63810603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27428410 eV
energy without entropy = -91.28754861 energy(sigma->0) = -91.27870561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1504561E-03 (-0.3614104E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0525716 magnetization
Broyden mixing:
rms(total) = 0.67877E-03 rms(broyden)= 0.67820E-03
rms(prec ) = 0.85389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9837
7.4780 4.3061 2.5977 2.4395 1.8858 1.0513 1.0513 1.1458 1.1458 1.0343
1.0343 0.9432 0.8296 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3063.98536855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74446538
PAW double counting = 5838.27725919 -5776.79166418
entropy T*S EENTRO = 0.01327521
eigenvalues EBANDS = -566.65493252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27443456 eV
energy without entropy = -91.28770976 energy(sigma->0) = -91.27885963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9969376E-05 (-0.1601873E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0525716 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.48737972
-Hartree energ DENC = -3063.99516857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74527568
PAW double counting = 5838.71659813 -5777.23118385
entropy T*S EENTRO = 0.01326686
eigenvalues EBANDS = -566.64576370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27444453 eV
energy without entropy = -91.28771139 energy(sigma->0) = -91.27886681
--------------------------------------------------------------------------------------------------------
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 -79.6951 2 -79.6710 3 -79.7587 4 -79.7103 5 -93.1881
6 -93.1208 7 -93.2198 8 -93.1242 9 -39.7171 10 -39.6498
11 -39.6216 12 -39.5857 13 -39.8363 14 -39.8172 15 -40.5690
16 -39.6809 17 -39.6484 18 -40.5597
E-fermi : -5.6822 XC(G=0): -2.5711 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3326 2.00000
2 -23.8320 2.00000
3 -23.7243 2.00000
4 -23.2391 2.00000
5 -14.2045 2.00000
6 -13.0500 2.00000
7 -12.9865 2.00000
8 -11.0189 2.00000
9 -10.3630 2.00000
10 -9.6213 2.00000
11 -9.3692 2.00000
12 -9.2885 2.00000
13 -9.1987 2.00000
14 -9.0204 2.00000
15 -8.7191 2.00000
16 -8.6423 2.00000
17 -8.1061 2.00000
18 -7.6797 2.00000
19 -7.5195 2.00000
20 -7.2067 2.00000
21 -7.0240 2.00000
22 -6.8848 2.00000
23 -6.2844 2.00018
24 -6.1506 2.00456
25 -5.8444 1.98561
26 0.1872 0.00000
27 0.3562 0.00000
28 0.5556 0.00000
29 0.5825 0.00000
30 0.6955 0.00000
31 1.1517 0.00000
32 1.3855 0.00000
33 1.5282 0.00000
34 1.5403 0.00000
35 1.7632 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3330 2.00000
2 -23.8325 2.00000
3 -23.7247 2.00000
4 -23.2397 2.00000
5 -14.2047 2.00000
6 -13.0504 2.00000
7 -12.9869 2.00000
8 -11.0193 2.00000
9 -10.3617 2.00000
10 -9.6227 2.00000
11 -9.3690 2.00000
12 -9.2893 2.00000
13 -9.2011 2.00000
14 -9.0204 2.00000
15 -8.7180 2.00000
16 -8.6435 2.00000
17 -8.1064 2.00000
18 -7.6811 2.00000
19 -7.5207 2.00000
20 -7.2068 2.00000
21 -7.0251 2.00000
22 -6.8854 2.00000
23 -6.2837 2.00018
24 -6.1515 2.00447
25 -5.8489 1.99624
26 0.2998 0.00000
27 0.3380 0.00000
28 0.5092 0.00000
29 0.7000 0.00000
30 0.7878 0.00000
31 0.9379 0.00000
32 1.2776 0.00000
33 1.4999 0.00000
34 1.5344 0.00000
35 1.7277 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3329 2.00000
2 -23.8324 2.00000
3 -23.7249 2.00000
4 -23.2396 2.00000
5 -14.2040 2.00000
6 -13.0521 2.00000
7 -12.9880 2.00000
8 -11.0188 2.00000
9 -10.2903 2.00000
10 -9.6957 2.00000
11 -9.4902 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
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
13.684 -16.767 -0.028 -0.019 -0.003 0.035 0.024 0.003
-16.767 20.574 0.035 0.025 0.003 -0.045 -0.031 -0.004
-0.028 0.035 -10.242 0.013 -0.040 12.651 -0.017 0.053
-0.019 0.025 0.013 -10.250 0.062 -0.017 12.661 -0.083
-0.003 0.003 -0.040 0.062 -10.354 0.053 -0.083 12.801
0.035 -0.045 12.651 -0.017 0.053 -15.546 0.023 -0.072
0.024 -0.031 -0.017 12.661 -0.083 0.023 -15.559 0.111
0.003 -0.004 0.053 -0.083 12.801 -0.072 0.111 -15.747
total augmentation occupancy for first ion, spin component: 1
3.015 0.577 0.097 0.064 0.012 0.039 0.026 0.004
0.577 0.138 0.090 0.063 0.007 0.018 0.012 0.002
0.097 0.090 2.250 -0.032 0.080 0.269 -0.019 0.055
0.064 0.063 -0.032 2.286 -0.117 -0.019 0.284 -0.084
0.012 0.007 0.080 -0.117 2.484 0.055 -0.084 0.425
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0.026 0.012 -0.019 0.284 -0.084 -0.006 0.041 -0.024
0.004 0.002 0.055 -0.084 0.425 0.016 -0.024 0.081
------------------------ 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 332.00916 1131.46579 -366.98969 -67.34805 -134.82474 -694.43933
Hartree 986.41802 1605.97874 471.60803 -50.56132 -89.29613 -451.53684
E(xc) -204.35968 -203.96929 -204.73463 0.05824 -0.17535 -0.63414
Local -1893.23160 -3298.06519 -695.31061 119.50771 217.57293 1122.43278
n-local 14.73960 14.98798 15.41695 -1.07099 0.94513 1.11064
augment 7.39742 6.96148 7.90089 0.08578 0.08446 0.74093
Kinetic 746.12566 733.23615 760.48769 -0.74204 5.68360 22.63732
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3683604 -1.8712834 -4.0883138 -0.0706643 -0.0100989 0.3113534
in kB -5.3967107 -2.9981279 -6.5502036 -0.1132168 -0.0161802 0.4988434
external PRESSURE = -4.9816807 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.175E+03 0.584E+02 0.335E+02 -.186E+03 -.663E+02 0.794E+00 0.113E+02 0.810E+01 -.335E-03 -.867E-03 -.795E-04
-.187E+03 -.678E+02 0.103E+03 0.204E+03 0.741E+02 -.111E+03 -.167E+02 -.638E+01 0.819E+01 -.384E-03 -.604E-04 -.172E-03
0.973E+02 0.584E+02 -.209E+03 -.989E+02 -.650E+02 0.232E+03 0.156E+01 0.646E+01 -.231E+02 0.669E-03 -.153E-03 0.733E-03
0.128E+03 -.120E+03 0.820E+02 -.144E+03 0.119E+03 -.969E+02 0.161E+02 0.140E+01 0.152E+02 0.109E-03 -.983E-04 0.756E-03
0.101E+03 0.149E+03 -.157E+02 -.103E+03 -.152E+03 0.157E+02 0.281E+01 0.271E+01 -.252E+00 0.557E-03 0.969E-03 0.729E-03
-.164E+03 0.905E+02 0.389E+02 0.167E+03 -.921E+02 -.388E+02 -.290E+01 0.158E+01 -.130E+00 -.670E-03 -.193E-02 0.312E-03
0.997E+02 -.112E+03 -.126E+03 -.101E+03 0.114E+03 0.128E+03 0.105E+01 -.181E+01 -.224E+01 0.905E-04 -.133E-02 0.976E-03
-.495E+02 -.162E+03 0.763E+02 0.503E+02 0.165E+03 -.769E+02 -.717E+00 -.290E+01 0.491E+00 -.644E-03 0.160E-02 -.539E-04
0.549E+01 0.412E+02 -.308E+02 -.527E+01 -.437E+02 0.327E+02 -.265E+00 0.261E+01 -.188E+01 0.359E-04 -.119E-03 0.766E-04
0.436E+02 0.192E+02 0.284E+02 -.459E+02 -.195E+02 -.304E+02 0.234E+01 0.206E+00 0.208E+01 -.515E-05 -.691E-06 -.161E-04
-.270E+02 0.263E+02 0.409E+02 0.280E+02 -.277E+02 -.434E+02 -.969E+00 0.142E+01 0.266E+01 0.600E-04 -.240E-03 -.273E-03
-.434E+02 0.131E+02 -.290E+02 0.455E+02 -.134E+02 0.313E+02 -.208E+01 0.282E+00 -.235E+01 0.658E-04 -.890E-04 0.215E-03
0.491E+02 -.202E+02 -.115E+02 -.522E+02 0.210E+02 0.114E+02 0.311E+01 -.882E+00 0.637E-01 -.346E-04 -.129E-04 0.170E-03
-.115E+02 -.292E+02 -.457E+02 0.132E+02 0.307E+02 0.480E+02 -.166E+01 -.149E+01 -.227E+01 0.290E-04 0.738E-04 0.807E-04
-.120E+01 -.118E+02 0.139E+02 0.318E+01 0.157E+02 -.164E+02 -.198E+01 -.389E+01 0.252E+01 0.190E-03 0.367E-04 0.251E-05
0.314E+01 -.267E+02 0.484E+02 -.374E+01 0.277E+02 -.512E+02 0.547E+00 -.993E+00 0.298E+01 -.586E-05 0.228E-03 -.221E-03
-.274E+02 -.411E+02 -.181E+02 0.288E+02 0.433E+02 0.199E+02 -.131E+01 -.217E+01 -.189E+01 -.113E-03 0.281E-03 0.108E-03
0.168E+02 0.757E+01 -.106E+02 -.188E+02 -.115E+02 0.131E+02 0.198E+01 0.388E+01 -.253E+01 0.134E-03 -.631E-04 0.113E-03
-----------------------------------------------------------------------------------------------
-.176E+01 -.114E+02 -.563E+01 0.924E-13 0.178E-12 -.728E-13 0.174E+01 0.114E+02 0.561E+01 -.250E-03 -.178E-02 0.346E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74014 2.32068 4.95577 -0.345188 -0.047700 0.191639
5.98474 4.62563 4.22436 -0.084783 -0.111947 0.051108
3.06632 3.48751 6.78264 0.009910 -0.109886 0.041860
3.52134 5.46295 5.03047 -0.102030 0.037054 0.256414
3.33255 2.18134 5.81199 0.240475 -0.047962 -0.242747
6.15601 3.01608 4.51714 0.118377 -0.016018 -0.024143
2.90460 5.10236 6.53147 0.188689 0.168206 -0.427554
4.95762 5.90088 4.34793 0.019619 0.064055 -0.050637
3.44915 0.98317 6.68099 -0.046973 0.088120 0.035767
2.21474 2.07918 4.82485 0.084742 -0.057562 0.068366
6.61607 2.34911 3.26414 -0.018142 0.059028 0.095077
7.13908 2.87570 5.62843 0.008762 -0.052516 -0.030857
1.47739 5.50287 6.51114 -0.063342 -0.040911 0.051590
3.68019 5.80408 7.58834 -0.009696 0.040749 0.031537
3.44028 9.15507 5.02032 -0.002213 -0.056490 -0.019446
4.69584 6.37634 2.96186 -0.052363 0.076445 0.107196
5.57885 6.92707 5.23296 0.065559 0.012048 -0.100464
3.14595 8.57517 5.39577 -0.011405 -0.004712 -0.034706
-----------------------------------------------------------------------------------
total drift: -0.016671 -0.001304 -0.010468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2744445255 eV
energy without entropy= -91.2877113853 energy(sigma->0) = -91.27886681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.978 0.004 4.215
2 1.237 2.974 0.005 4.215
3 1.240 2.965 0.006 4.211
4 1.239 2.960 0.005 4.205
5 0.672 0.948 0.299 1.919
6 0.671 0.953 0.309 1.933
7 0.676 0.957 0.298 1.931
8 0.674 0.955 0.304 1.933
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 151.644
User time (sec): 150.864
System time (sec): 0.780
Elapsed time (sec): 151.827
Maximum memory used (kb): 888744.
Average memory used (kb): N/A
Minor page faults: 171341
Major page faults: 0
Voluntary context switches: 2362