./iterations/neb0_image08_iter28_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 2024.09.29 21:46:16
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 0.470 0.219 0.489- 5 1.64 6 1.64
2 0.552 0.457 0.400- 6 1.63 8 1.64
3 0.331 0.359 0.672- 7 1.63 5 1.64
4 0.367 0.589 0.540- 8 1.64 7 1.67
5 0.335 0.223 0.580- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.601 0.307 0.442- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.295 0.518 0.674- 14 1.47 13 1.47 3 1.63 4 1.67
8 0.504 0.605 0.451- 17 1.47 16 1.50 4 1.64 2 1.64
9 0.336 0.107 0.673- 5 1.49
10 0.217 0.220 0.488- 5 1.49
11 0.662 0.235 0.327- 6 1.49
12 0.699 0.318 0.554- 6 1.49
13 0.149 0.530 0.676- 7 1.47
14 0.345 0.568 0.803- 7 1.47
15 0.331 0.839 0.417- 18 0.72
16 0.494 0.678 0.321- 8 1.50
17 0.604 0.672 0.536- 8 1.47
18 0.319 0.827 0.486- 15 0.72
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)
0.470486610 0.219423230 0.488902430
0.552277360 0.457020730 0.399997750
0.330788020 0.359055110 0.671703150
0.367036930 0.588590850 0.540096020
0.334619160 0.223181670 0.580029140
0.601036920 0.307333280 0.442243460
0.295282910 0.518499210 0.673986220
0.503907770 0.605349620 0.451424060
0.336237790 0.106894470 0.672865000
0.216870830 0.220422320 0.488384640
0.662109940 0.235455100 0.326866620
0.698682140 0.317674130 0.554471520
0.148528140 0.530245630 0.676347720
0.344849020 0.567515970 0.803306760
0.331187830 0.838621120 0.416656670
0.493514570 0.677833540 0.321080140
0.603636140 0.672260730 0.536222700
0.319034060 0.827141260 0.486474010
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)
0.47048661 0.21942323 0.48890243
0.55227736 0.45702073 0.39999775
0.33078802 0.35905511 0.67170315
0.36703693 0.58859085 0.54009602
0.33461916 0.22318167 0.58002914
0.60103692 0.30733328 0.44224346
0.29528291 0.51849921 0.67398622
0.50390777 0.60534962 0.45142406
0.33623779 0.10689447 0.67286500
0.21687083 0.22042232 0.48838464
0.66210994 0.23545510 0.32686662
0.69868214 0.31767413 0.55447152
0.14852814 0.53024563 0.67634772
0.34484902 0.56751597 0.80330676
0.33118783 0.83862112 0.41665667
0.49351457 0.67783354 0.32108014
0.60363614 0.67226073 0.53622270
0.31903406 0.82714126 0.48647401
position of ions in cartesian coordinates (Angst):
4.70486610 2.19423230 4.88902430
5.52277360 4.57020730 3.99997750
3.30788020 3.59055110 6.71703150
3.67036930 5.88590850 5.40096020
3.34619160 2.23181670 5.80029140
6.01036920 3.07333280 4.42243460
2.95282910 5.18499210 6.73986220
5.03907770 6.05349620 4.51424060
3.36237790 1.06894470 6.72865000
2.16870830 2.20422320 4.88384640
6.62109940 2.35455100 3.26866620
6.98682140 3.17674130 5.54471520
1.48528140 5.30245630 6.76347720
3.44849020 5.67515970 8.03306760
3.31187830 8.38621120 4.16656670
4.93514570 6.77833540 3.21080140
6.03636140 6.72260730 5.36222700
3.19034060 8.27141260 4.86474010
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4059 (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) : 0.3766912E+03 (-0.1429082E+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 = 1109.40000448
-Hartree energ DENC = -2898.43618630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26762020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00716125
eigenvalues EBANDS = -267.27225438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.69116324 eV
energy without entropy = 376.68400199 energy(sigma->0) = 376.68877615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3730077E+03 (-0.3592955E+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 = 1109.40000448
-Hartree energ DENC = -2898.43618630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26762020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00387199
eigenvalues EBANDS = -640.27661674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68351162 eV
energy without entropy = 3.67963963 energy(sigma->0) = 3.68222096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1003854E+03 (-0.1000551E+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 = 1109.40000448
-Hartree energ DENC = -2898.43618630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26762020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01538806
eigenvalues EBANDS = -740.67352521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70188078 eV
energy without entropy = -96.71726883 energy(sigma->0) = -96.70701013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4425072E+01 (-0.4414274E+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 = 1109.40000448
-Hartree energ DENC = -2898.43618630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26762020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02007837
eigenvalues EBANDS = -745.10328801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12695327 eV
energy without entropy = -101.14703164 energy(sigma->0) = -101.13364606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8431457E-01 (-0.8427901E-01)
number of electron 50.0000267 magnetization
augmentation part 2.7059497 magnetization
Broyden mixing:
rms(total) = 0.22882E+01 rms(broyden)= 0.22873E+01
rms(prec ) = 0.27929E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -2898.43618630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26762020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01965510
eigenvalues EBANDS = -745.18717931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21126784 eV
energy without entropy = -101.23092294 energy(sigma->0) = -101.21781954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8762488E+01 (-0.3074114E+01)
number of electron 50.0000223 magnetization
augmentation part 2.1391824 magnetization
Broyden mixing:
rms(total) = 0.12022E+01 rms(broyden)= 0.12018E+01
rms(prec ) = 0.13366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
1.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3000.87559459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11345741
PAW double counting = 3171.75733428 -3110.16069706
entropy T*S EENTRO = 0.01701754
eigenvalues EBANDS = -639.33545355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.44878030 eV
energy without entropy = -92.46579784 energy(sigma->0) = -92.45445282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9109542E+00 (-0.1717840E+00)
number of electron 50.0000218 magnetization
augmentation part 2.0515868 magnetization
Broyden mixing:
rms(total) = 0.48080E+00 rms(broyden)= 0.48074E+00
rms(prec ) = 0.58579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1048 1.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3028.07721387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33632068
PAW double counting = 4925.18953688 -4863.73078212
entropy T*S EENTRO = 0.01494317
eigenvalues EBANDS = -613.30578654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53782613 eV
energy without entropy = -91.55276930 energy(sigma->0) = -91.54280718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3821594E+00 (-0.5547076E-01)
number of electron 50.0000220 magnetization
augmentation part 2.0698400 magnetization
Broyden mixing:
rms(total) = 0.16532E+00 rms(broyden)= 0.16530E+00
rms(prec ) = 0.22519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.1878 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3044.08325640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64762749
PAW double counting = 5698.10516848 -5636.66322254
entropy T*S EENTRO = 0.01389563
eigenvalues EBANDS = -598.21103504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15566670 eV
energy without entropy = -91.16956233 energy(sigma->0) = -91.16029858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8466440E-01 (-0.1319238E-01)
number of electron 50.0000220 magnetization
augmentation part 2.0724192 magnetization
Broyden mixing:
rms(total) = 0.43549E-01 rms(broyden)= 0.43525E-01
rms(prec ) = 0.87702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
2.4311 1.0950 1.0950 1.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3060.00752811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64590672
PAW double counting = 6003.62047553 -5942.23213346
entropy T*S EENTRO = 0.01380233
eigenvalues EBANDS = -583.14668098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07100230 eV
energy without entropy = -91.08480463 energy(sigma->0) = -91.07560308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9866739E-02 (-0.4451592E-02)
number of electron 50.0000219 magnetization
augmentation part 2.0622143 magnetization
Broyden mixing:
rms(total) = 0.29948E-01 rms(broyden)= 0.29936E-01
rms(prec ) = 0.53795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
2.5050 2.5050 0.9538 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3070.04246016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03553611
PAW double counting = 6017.05243186 -5955.67904335
entropy T*S EENTRO = 0.01392226
eigenvalues EBANDS = -573.47667797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06113556 eV
energy without entropy = -91.07505783 energy(sigma->0) = -91.06577632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4757382E-02 (-0.1378101E-02)
number of electron 50.0000220 magnetization
augmentation part 2.0699600 magnetization
Broyden mixing:
rms(total) = 0.16499E-01 rms(broyden)= 0.16491E-01
rms(prec ) = 0.31169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
2.7284 2.2866 1.6099 0.9323 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3071.58282484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94239376
PAW double counting = 5928.08192085 -5866.65806754
entropy T*S EENTRO = 0.01382941
eigenvalues EBANDS = -571.89830027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06589295 eV
energy without entropy = -91.07972235 energy(sigma->0) = -91.07050275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2462008E-02 (-0.2374590E-03)
number of electron 50.0000220 magnetization
augmentation part 2.0698876 magnetization
Broyden mixing:
rms(total) = 0.12289E-01 rms(broyden)= 0.12288E-01
rms(prec ) = 0.20873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
3.8277 2.5170 2.1587 1.1676 1.1676 0.9365 1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3074.33487198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03618296
PAW double counting = 5947.18188302 -5885.75734644
entropy T*S EENTRO = 0.01381130
eigenvalues EBANDS = -569.24316949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06835495 eV
energy without entropy = -91.08216626 energy(sigma->0) = -91.07295872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4604481E-02 (-0.3611948E-03)
number of electron 50.0000219 magnetization
augmentation part 2.0651574 magnetization
Broyden mixing:
rms(total) = 0.67813E-02 rms(broyden)= 0.67739E-02
rms(prec ) = 0.10591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
4.1934 2.4996 2.2301 1.2069 1.0125 1.0125 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.69103137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08722027
PAW double counting = 5961.29758380 -5899.87809201
entropy T*S EENTRO = 0.01383611
eigenvalues EBANDS = -566.93763192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07295943 eV
energy without entropy = -91.08679555 energy(sigma->0) = -91.07757147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2597598E-02 (-0.7342751E-04)
number of electron 50.0000219 magnetization
augmentation part 2.0668321 magnetization
Broyden mixing:
rms(total) = 0.24860E-02 rms(broyden)= 0.24838E-02
rms(prec ) = 0.51777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9808
5.7334 2.7183 2.4335 1.6463 0.9345 1.0721 1.0721 1.1082 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.71808903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06810148
PAW double counting = 5955.34863376 -5893.92484008
entropy T*S EENTRO = 0.01382296
eigenvalues EBANDS = -566.89834180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07555703 eV
energy without entropy = -91.08937999 energy(sigma->0) = -91.08016469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2281172E-02 (-0.2800232E-04)
number of electron 50.0000219 magnetization
augmentation part 2.0670623 magnetization
Broyden mixing:
rms(total) = 0.17858E-02 rms(broyden)= 0.17853E-02
rms(prec ) = 0.31219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
6.0913 2.7688 2.3543 1.9372 0.9771 0.9771 1.1212 1.1212 1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.95061957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06737854
PAW double counting = 5955.68500186 -5894.26289225
entropy T*S EENTRO = 0.01382450
eigenvalues EBANDS = -566.66568696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07783820 eV
energy without entropy = -91.09166270 energy(sigma->0) = -91.08244637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.8823796E-03 (-0.6390687E-05)
number of electron 50.0000219 magnetization
augmentation part 2.0672507 magnetization
Broyden mixing:
rms(total) = 0.10304E-02 rms(broyden)= 0.10301E-02
rms(prec ) = 0.18854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1285
7.1549 3.5481 2.6201 2.1138 1.6823 0.9474 0.9474 1.1116 1.1116 1.0881
1.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.89028150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06097990
PAW double counting = 5953.01742926 -5891.59427569
entropy T*S EENTRO = 0.01382555
eigenvalues EBANDS = -566.72155377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07872058 eV
energy without entropy = -91.09254614 energy(sigma->0) = -91.08332910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.6868202E-03 (-0.9972318E-05)
number of electron 50.0000219 magnetization
augmentation part 2.0668922 magnetization
Broyden mixing:
rms(total) = 0.10028E-02 rms(broyden)= 0.10021E-02
rms(prec ) = 0.13426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0604
7.2481 3.6723 2.5466 2.1902 1.6961 1.1160 1.1160 1.1376 1.1376 0.9209
0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.89622480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06182521
PAW double counting = 5954.81259962 -5893.38989116
entropy T*S EENTRO = 0.01382702
eigenvalues EBANDS = -566.71669897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07940740 eV
energy without entropy = -91.09323443 energy(sigma->0) = -91.08401641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.8895218E-04 (-0.1218794E-05)
number of electron 50.0000219 magnetization
augmentation part 2.0670371 magnetization
Broyden mixing:
rms(total) = 0.47845E-03 rms(broyden)= 0.47821E-03
rms(prec ) = 0.64488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1056
7.5813 3.9988 2.5686 2.5686 1.7176 1.2773 1.2773 1.1680 1.1680 1.1548
0.9555 0.9555 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.86783392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06031467
PAW double counting = 5953.52589514 -5892.10299840
entropy T*S EENTRO = 0.01382551
eigenvalues EBANDS = -566.74385502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07949636 eV
energy without entropy = -91.09332186 energy(sigma->0) = -91.08410486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 451
total energy-change (2. order) :-0.9474832E-04 (-0.2540811E-05)
number of electron 50.0000219 magnetization
augmentation part 2.0669516 magnetization
Broyden mixing:
rms(total) = 0.62229E-03 rms(broyden)= 0.62182E-03
rms(prec ) = 0.79318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0702
7.7008 4.5201 2.7221 2.5454 1.8053 1.1747 1.1747 1.4318 1.1557 1.1557
0.9551 0.9551 0.9107 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.86431220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06063128
PAW double counting = 5953.77736691 -5892.35467209
entropy T*S EENTRO = 0.01382644
eigenvalues EBANDS = -566.74758712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07959110 eV
energy without entropy = -91.09341754 energy(sigma->0) = -91.08419992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1218215E-04 (-0.1941042E-06)
number of electron 50.0000219 magnetization
augmentation part 2.0669291 magnetization
Broyden mixing:
rms(total) = 0.40744E-03 rms(broyden)= 0.40742E-03
rms(prec ) = 0.52068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0405
7.7809 4.6486 2.6512 2.6512 1.9019 1.1746 1.1746 1.5136 1.1185 1.1185
1.0390 1.0390 0.9017 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.86806920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06092056
PAW double counting = 5954.12423657 -5892.70156771
entropy T*S EENTRO = 0.01382645
eigenvalues EBANDS = -566.74410564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07960329 eV
energy without entropy = -91.09342974 energy(sigma->0) = -91.08421210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1159668E-04 (-0.4891536E-06)
number of electron 50.0000219 magnetization
augmentation part 2.0668831 magnetization
Broyden mixing:
rms(total) = 0.16814E-03 rms(broyden)= 0.16766E-03
rms(prec ) = 0.21131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0545
7.9005 4.9248 3.0031 2.6702 1.9645 1.8470 1.2122 1.2122 1.1222 1.1222
1.1210 1.1210 0.9337 0.9337 0.9256 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.87478369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06133366
PAW double counting = 5954.20086543 -5892.77829237
entropy T*S EENTRO = 0.01382615
eigenvalues EBANDS = -566.73771973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07961488 eV
energy without entropy = -91.09344103 energy(sigma->0) = -91.08422360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.6762895E-05 (-0.1359168E-06)
number of electron 50.0000219 magnetization
augmentation part 2.0668831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.40000448
-Hartree energ DENC = -3076.87189214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06111724
PAW double counting = 5953.91010024 -5892.48750034
entropy T*S EENTRO = 0.01382560
eigenvalues EBANDS = -566.74042792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07962165 eV
energy without entropy = -91.09344725 energy(sigma->0) = -91.08423018
--------------------------------------------------------------------------------------------------------
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 -79.6134 2 -79.6732 3 -79.6954 4 -79.7955 5 -93.0709
6 -93.0541 7 -93.2414 8 -93.1568 9 -39.6180 10 -39.6083
11 -39.6288 12 -39.5732 13 -39.8536 14 -39.8275 15 -40.6558
16 -39.6135 17 -39.7604 18 -40.6769
E-fermi : -5.7159 XC(G=0): -2.5839 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3489 2.00000
2 -23.8094 2.00000
3 -23.7759 2.00000
4 -23.2132 2.00000
5 -14.2916 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
13.667 -16.745 -0.043 -0.022 0.003 0.054 0.028 -0.004
-16.745 20.546 0.055 0.028 -0.004 -0.069 -0.036 0.005
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-0.022 0.028 0.012 -10.239 0.064 -0.016 12.645 -0.085
0.003 -0.004 -0.037 0.064 -10.327 0.050 -0.085 12.764
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total augmentation occupancy for first ion, spin component: 1
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0.152 0.139 2.274 -0.027 0.073 0.281 -0.017 0.051
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-0.005 -0.002 0.051 -0.087 0.411 0.014 -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 64.52319 1261.28049 -216.40578 -82.70095 -44.38105 -738.73298
Hartree 778.43496 1711.34210 587.09297 -60.77179 -37.81936 -479.59290
E(xc) -204.91636 -204.29534 -204.93670 -0.09366 -0.08131 -0.61505
Local -1423.63546 -3534.06272 -954.17660 141.78282 80.85749 1195.17314
n-local 15.07755 14.01714 14.83489 0.50333 1.05596 -0.34032
augment 7.65316 7.11055 7.81982 0.00101 -0.08641 0.80821
Kinetic 753.49655 736.89800 754.87180 0.35330 0.78384 24.66228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8333601 -0.1767351 -3.3665432 -0.9259417 0.3291600 1.3623858
in kB -2.9373680 -0.2831610 -5.3937991 -1.4835227 0.5273726 2.1827837
external PRESSURE = -2.8714427 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.196E+03 0.637E+02 0.365E+02 -.214E+03 -.728E+02 -.120E+01 0.175E+02 0.911E+01 0.105E-03 -.411E-03 -.470E-04
-.112E+03 -.405E+02 0.172E+03 0.112E+03 0.419E+02 -.191E+03 0.109E+01 -.134E+01 0.191E+02 0.211E-03 0.178E-03 -.338E-03
0.663E+02 0.602E+02 -.189E+03 -.600E+02 -.654E+02 0.207E+03 -.624E+01 0.486E+01 -.177E+02 -.262E-03 -.209E-04 0.184E-03
0.101E+03 -.155E+03 0.121E+02 -.114E+03 0.164E+03 -.192E+02 0.127E+02 -.878E+01 0.779E+01 -.100E-03 0.429E-03 0.702E-04
0.118E+03 0.144E+03 -.216E+02 -.120E+03 -.146E+03 0.215E+02 0.212E+01 0.178E+01 0.895E-01 -.108E-03 -.225E-03 0.555E-05
-.175E+03 0.770E+02 0.416E+02 0.178E+03 -.778E+02 -.409E+02 -.281E+01 0.370E+00 -.520E+00 0.240E-04 0.277E-03 -.180E-03
0.109E+03 -.962E+02 -.129E+03 -.111E+03 0.953E+02 0.133E+03 0.282E+01 0.796E+00 -.501E+01 0.313E-04 0.341E-03 -.720E-04
-.804E+02 -.155E+03 0.571E+02 0.839E+02 0.157E+03 -.579E+02 -.331E+01 -.253E+01 0.238E+00 -.113E-03 -.183E-03 0.112E-04
0.925E+01 0.410E+02 -.314E+02 -.922E+01 -.435E+02 0.333E+02 -.434E-01 0.248E+01 -.199E+01 -.267E-04 -.671E-04 0.903E-05
0.462E+02 0.164E+02 0.257E+02 -.487E+02 -.165E+02 -.276E+02 0.247E+01 0.680E-01 0.194E+01 -.357E-04 -.287E-04 0.345E-05
-.314E+02 0.257E+02 0.379E+02 0.326E+02 -.271E+02 -.403E+02 -.131E+01 0.157E+01 0.245E+01 0.256E-04 -.245E-04 -.432E-04
-.463E+02 0.645E+01 -.285E+02 0.483E+02 -.624E+01 0.309E+02 -.206E+01 -.207E+00 -.235E+01 0.438E-04 0.127E-04 0.197E-04
0.514E+02 -.125E+02 -.131E+02 -.549E+02 0.129E+02 0.128E+02 0.326E+01 -.195E+00 -.147E+00 -.250E-04 0.133E-04 0.469E-04
-.402E+01 -.226E+02 -.497E+02 0.542E+01 0.240E+02 0.528E+02 -.105E+01 -.103E+01 -.295E+01 -.828E-05 0.421E-04 0.302E-04
0.752E+01 -.174E+02 0.315E+02 -.644E+01 0.186E+02 -.381E+02 -.908E+00 -.883E+00 0.540E+01 0.326E-04 0.110E-04 0.489E-04
-.423E+01 -.314E+02 0.439E+02 0.371E+01 0.329E+02 -.464E+02 0.109E+00 -.147E+01 0.279E+01 0.264E-04 0.248E-04 -.280E-04
-.401E+02 -.328E+02 -.198E+02 0.426E+02 0.344E+02 0.219E+02 -.220E+01 -.152E+01 -.186E+01 -.227E-04 0.123E-04 -.125E-05
0.161E+02 -.153E+02 -.147E+02 -.173E+02 0.143E+02 0.213E+02 0.976E+00 0.912E+00 -.540E+01 0.394E-04 0.817E-05 0.100E-04
-----------------------------------------------------------------------------------------------
-.439E+01 -.123E+02 -.110E+02 0.284E-13 -.480E-13 0.284E-13 0.440E+01 0.123E+02 0.110E+02 -.162E-03 0.389E-03 -.270E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70487 2.19423 4.88902 0.097798 -0.153365 -0.016155
5.52277 4.57021 3.99998 0.214444 0.111614 -0.054086
3.30788 3.59055 6.71703 0.053079 -0.287380 0.087606
3.67037 5.88591 5.40096 -0.702805 -0.069198 0.716942
3.34619 2.23182 5.80029 -0.099905 -0.193520 0.013953
6.01037 3.07333 4.42243 0.125031 -0.390355 0.108632
2.95283 5.18499 6.73986 0.390420 -0.083669 -0.566664
5.03908 6.05350 4.51424 0.118427 -0.168018 -0.546261
3.36238 1.06894 6.72865 -0.014897 0.016640 -0.043121
2.16871 2.20422 4.88385 0.011812 -0.011709 0.040177
6.62110 2.35455 3.26867 -0.075459 0.164071 -0.009299
6.98682 3.17674 5.54472 -0.006736 -0.001474 0.040596
1.48528 5.30246 6.76348 -0.263762 0.280421 -0.391734
3.44849 5.67516 8.03307 0.352123 0.362630 0.108317
3.31188 8.38621 4.16657 0.169332 0.351274 -1.214830
4.93515 6.77834 3.21080 -0.412371 0.095646 0.301973
6.03636 6.72261 5.36223 0.304549 0.053648 0.249526
3.19034 8.27141 4.86474 -0.261080 -0.077257 1.174428
-----------------------------------------------------------------------------------
total drift: 0.018022 0.006334 -0.007857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0796216466 eV
energy without entropy= -91.0934472467 energy(sigma->0) = -91.08423018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.219
2 1.237 2.980 0.005 4.222
3 1.237 2.981 0.005 4.222
4 1.233 2.968 0.005 4.206
5 0.673 0.961 0.311 1.945
6 0.672 0.964 0.312 1.948
7 0.673 0.957 0.301 1.930
8 0.672 0.960 0.309 1.941
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.164 0.001 0.000 0.166
16 0.151 0.001 0.000 0.152
17 0.154 0.001 0.000 0.155
18 0.164 0.001 0.000 0.165
--------------------------------------------------
tot 9.18 15.76 1.25 26.19
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): 157.993
User time (sec): 157.233
System time (sec): 0.760
Elapsed time (sec): 158.172
Maximum memory used (kb): 882940.
Average memory used (kb): N/A
Minor page faults: 154417
Major page faults: 0
Voluntary context switches: 2438