iterations/neb0_image07_iter279_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 09:31:36
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 0.481 0.205 0.503- 6 1.64 5 1.65
2 0.574 0.450 0.432- 8 1.64 6 1.64
3 0.316 0.355 0.659- 5 1.64 7 1.65
4 0.351 0.580 0.507- 8 1.65 7 1.65
5 0.339 0.210 0.587- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.612 0.292 0.455- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.290 0.518 0.647- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.497 0.594 0.432- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.341 0.110 0.696- 5 1.48
10 0.231 0.185 0.488- 5 1.49
11 0.662 0.241 0.326- 6 1.48
12 0.714 0.282 0.562- 6 1.48
13 0.143 0.541 0.650- 7 1.49
14 0.359 0.584 0.760- 7 1.49
15 0.339 0.918 0.491- 18 0.75
16 0.471 0.636 0.291- 8 1.49
17 0.585 0.693 0.501- 8 1.49
18 0.307 0.877 0.544- 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)
0.481229260 0.205435230 0.503004350
0.574349060 0.450212270 0.431937160
0.315551350 0.355444840 0.659073790
0.350876180 0.579977320 0.507211850
0.339155790 0.210146520 0.586584280
0.611854100 0.292377540 0.455329720
0.289598260 0.517600720 0.646995570
0.496636030 0.594118790 0.431747410
0.341241610 0.109581450 0.695604440
0.231136100 0.184563740 0.487500140
0.661753280 0.241192140 0.325977780
0.713548480 0.281830290 0.562147820
0.142838970 0.541474720 0.649988510
0.358620060 0.584315340 0.760320530
0.339160530 0.918399350 0.491023900
0.470869110 0.636383450 0.291229580
0.584517540 0.692902160 0.501437940
0.307150040 0.876562010 0.543942910
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)
0.48122926 0.20543523 0.50300435
0.57434906 0.45021227 0.43193716
0.31555135 0.35544484 0.65907379
0.35087618 0.57997732 0.50721185
0.33915579 0.21014652 0.58658428
0.61185410 0.29237754 0.45532972
0.28959826 0.51760072 0.64699557
0.49663603 0.59411879 0.43174741
0.34124161 0.10958145 0.69560444
0.23113610 0.18456374 0.48750014
0.66175328 0.24119214 0.32597778
0.71354848 0.28183029 0.56214782
0.14283897 0.54147472 0.64998851
0.35862006 0.58431534 0.76032053
0.33916053 0.91839935 0.49102390
0.47086911 0.63638345 0.29122958
0.58451754 0.69290216 0.50143794
0.30715004 0.87656201 0.54394291
position of ions in cartesian coordinates (Angst):
4.81229260 2.05435230 5.03004350
5.74349060 4.50212270 4.31937160
3.15551350 3.55444840 6.59073790
3.50876180 5.79977320 5.07211850
3.39155790 2.10146520 5.86584280
6.11854100 2.92377540 4.55329720
2.89598260 5.17600720 6.46995570
4.96636030 5.94118790 4.31747410
3.41241610 1.09581450 6.95604440
2.31136100 1.84563740 4.87500140
6.61753280 2.41192140 3.25977780
7.13548480 2.81830290 5.62147820
1.42838970 5.41474720 6.49988510
3.58620060 5.84315340 7.60320530
3.39160530 9.18399350 4.91023900
4.70869110 6.36383450 2.91229580
5.84517540 6.92902160 5.01437940
3.07150040 8.76562010 5.43942910
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
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) : 0.3752120E+03 (-0.1428741E+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 = 1085.60914298
-Hartree energ DENC = -2876.48380351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12113202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01132680
eigenvalues EBANDS = -266.77061874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.21199753 eV
energy without entropy = 375.20067073 energy(sigma->0) = 375.20822193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3705384E+03 (-0.3592813E+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 = 1085.60914298
-Hartree energ DENC = -2876.48380351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12113202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00259025
eigenvalues EBANDS = -637.30026464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.67361508 eV
energy without entropy = 4.67102483 energy(sigma->0) = 4.67275167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1011338E+03 (-0.1008257E+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 = 1085.60914298
-Hartree energ DENC = -2876.48380351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12113202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01396794
eigenvalues EBANDS = -738.44543305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.46017563 eV
energy without entropy = -96.47414358 energy(sigma->0) = -96.46483162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4750244E+01 (-0.4738415E+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 = 1085.60914298
-Hartree energ DENC = -2876.48380351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12113202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01649648
eigenvalues EBANDS = -743.19820602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21042007 eV
energy without entropy = -101.22691655 energy(sigma->0) = -101.21591890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9336503E-01 (-0.9332039E-01)
number of electron 50.0000013 magnetization
augmentation part 2.7035587 magnetization
Broyden mixing:
rms(total) = 0.22732E+01 rms(broyden)= 0.22723E+01
rms(prec ) = 0.27760E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -2876.48380351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12113202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01625226
eigenvalues EBANDS = -743.29132684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30378511 eV
energy without entropy = -101.32003737 energy(sigma->0) = -101.30920253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8671305E+01 (-0.3099094E+01)
number of electron 50.0000012 magnetization
augmentation part 2.1359405 magnetization
Broyden mixing:
rms(total) = 0.11895E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -2978.38357705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95566734
PAW double counting = 3159.94107376 -3098.33800484
entropy T*S EENTRO = 0.01741705
eigenvalues EBANDS = -638.06935099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63248057 eV
energy without entropy = -92.64989761 energy(sigma->0) = -92.63828625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8726578E+00 (-0.1709440E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0499221 magnetization
Broyden mixing:
rms(total) = 0.47978E+00 rms(broyden)= 0.47971E+00
rms(prec ) = 0.58364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
1.1129 1.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3004.87918641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14404401
PAW double counting = 4879.33090473 -4817.85917451
entropy T*S EENTRO = 0.01496516
eigenvalues EBANDS = -612.75566995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75982280 eV
energy without entropy = -91.77478797 energy(sigma->0) = -91.76481119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3782368E+00 (-0.5499798E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0690348 magnetization
Broyden mixing:
rms(total) = 0.16111E+00 rms(broyden)= 0.16110E+00
rms(prec ) = 0.22042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1909 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3020.58273375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45408392
PAW double counting = 5655.99302594 -5594.53586726
entropy T*S EENTRO = 0.01346575
eigenvalues EBANDS = -597.96785480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38158603 eV
energy without entropy = -91.39505178 energy(sigma->0) = -91.38607461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8254188E-01 (-0.1275314E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0704615 magnetization
Broyden mixing:
rms(total) = 0.42258E-01 rms(broyden)= 0.42238E-01
rms(prec ) = 0.85628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
2.4592 1.0943 1.0943 1.7003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3036.32584651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45291720
PAW double counting = 5952.27900229 -5890.87776807
entropy T*S EENTRO = 0.01335166
eigenvalues EBANDS = -583.08499489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29904415 eV
energy without entropy = -91.31239581 energy(sigma->0) = -91.30349470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9243003E-02 (-0.4338976E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0604834 magnetization
Broyden mixing:
rms(total) = 0.29639E-01 rms(broyden)= 0.29628E-01
rms(prec ) = 0.52712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
2.4989 2.4989 0.9541 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3046.39219932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84599919
PAW double counting = 5967.49488807 -5906.10624013
entropy T*S EENTRO = 0.01364863
eigenvalues EBANDS = -573.39019177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28980115 eV
energy without entropy = -91.30344978 energy(sigma->0) = -91.29435069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4901156E-02 (-0.1275567E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0676948 magnetization
Broyden mixing:
rms(total) = 0.15013E-01 rms(broyden)= 0.15005E-01
rms(prec ) = 0.30131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
2.8739 2.0428 2.0428 0.9423 1.1433 1.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3047.64601947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74580277
PAW double counting = 5882.04573064 -5820.60980936
entropy T*S EENTRO = 0.01364775
eigenvalues EBANDS = -572.08834880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29470230 eV
energy without entropy = -91.30835005 energy(sigma->0) = -91.29925155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3323737E-02 (-0.3093694E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0678792 magnetization
Broyden mixing:
rms(total) = 0.10941E-01 rms(broyden)= 0.10940E-01
rms(prec ) = 0.18694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
3.7673 2.5363 2.1421 1.1633 1.1633 0.9390 1.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3050.84276658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85471352
PAW double counting = 5906.62698248 -5845.18835112
entropy T*S EENTRO = 0.01361404
eigenvalues EBANDS = -569.00651255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29802604 eV
energy without entropy = -91.31164008 energy(sigma->0) = -91.30256405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 694
total energy-change (2. order) :-0.3789513E-02 (-0.2067890E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0645975 magnetization
Broyden mixing:
rms(total) = 0.49405E-02 rms(broyden)= 0.49357E-02
rms(prec ) = 0.89179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
4.3444 2.4896 2.2129 1.4222 0.9463 1.0823 1.1674 1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.54357133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87590135
PAW double counting = 5908.17921546 -5846.74405516
entropy T*S EENTRO = 0.01368890
eigenvalues EBANDS = -567.32728894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30181555 eV
energy without entropy = -91.31550445 energy(sigma->0) = -91.30637852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3308706E-02 (-0.7415804E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0659878 magnetization
Broyden mixing:
rms(total) = 0.28826E-02 rms(broyden)= 0.28804E-02
rms(prec ) = 0.50666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9584
5.6662 2.6749 2.3687 1.7887 1.1157 1.1157 0.9109 0.9923 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.77464865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86330722
PAW double counting = 5908.16301288 -5846.72537219
entropy T*S EENTRO = 0.01374425
eigenvalues EBANDS = -567.08946193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30512426 eV
energy without entropy = -91.31886851 energy(sigma->0) = -91.30970567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1339523E-02 (-0.1730884E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0653384 magnetization
Broyden mixing:
rms(total) = 0.23663E-02 rms(broyden)= 0.23657E-02
rms(prec ) = 0.37031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
5.9815 2.7377 2.0204 2.0204 1.1442 1.1442 0.9281 0.9281 1.1719 1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3053.03608149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87100481
PAW double counting = 5911.59832507 -5850.16356012
entropy T*S EENTRO = 0.01374052
eigenvalues EBANDS = -566.83418674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30646378 eV
energy without entropy = -91.32020430 energy(sigma->0) = -91.31104395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1034696E-02 (-0.2261946E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0655950 magnetization
Broyden mixing:
rms(total) = 0.17738E-02 rms(broyden)= 0.17721E-02
rms(prec ) = 0.26458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9915
6.8272 3.1484 2.4741 2.1066 1.0577 1.0577 1.1596 1.1596 1.0603 0.9279
0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.92852475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86168402
PAW double counting = 5906.92633989 -5845.48963717
entropy T*S EENTRO = 0.01369682
eigenvalues EBANDS = -566.93535146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30749848 eV
energy without entropy = -91.32119530 energy(sigma->0) = -91.31206408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4764871E-03 (-0.4928487E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0656174 magnetization
Broyden mixing:
rms(total) = 0.13508E-02 rms(broyden)= 0.13507E-02
rms(prec ) = 0.18168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9772
7.1356 3.4219 2.5751 2.0397 1.6036 0.9707 0.9707 1.1514 1.1514 0.9445
0.9445 0.8169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.95732598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86225521
PAW double counting = 5908.16768645 -5846.73140790
entropy T*S EENTRO = 0.01371283
eigenvalues EBANDS = -566.90718975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30797496 eV
energy without entropy = -91.32168780 energy(sigma->0) = -91.31254591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1702143E-03 (-0.3342512E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0656455 magnetization
Broyden mixing:
rms(total) = 0.66932E-03 rms(broyden)= 0.66852E-03
rms(prec ) = 0.91997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0365
7.3183 4.1000 2.4990 2.4990 1.8835 0.9878 0.9878 1.1481 1.1481 1.0194
1.0194 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.94310961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86184900
PAW double counting = 5907.71237083 -5846.27590407
entropy T*S EENTRO = 0.01372335
eigenvalues EBANDS = -566.92136884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30814518 eV
energy without entropy = -91.32186853 energy(sigma->0) = -91.31271963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.1666956E-03 (-0.1550611E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0655627 magnetization
Broyden mixing:
rms(total) = 0.22808E-03 rms(broyden)= 0.22795E-03
rms(prec ) = 0.34261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
7.6843 4.4662 2.7487 2.4197 1.9955 0.9743 0.9743 1.1618 1.1618 1.2815
1.0652 0.9535 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.91853020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86081832
PAW double counting = 5907.02627900 -5845.58978535
entropy T*S EENTRO = 0.01372250
eigenvalues EBANDS = -566.94511033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30831187 eV
energy without entropy = -91.32203438 energy(sigma->0) = -91.31288604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3792677E-04 (-0.4143131E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0654992 magnetization
Broyden mixing:
rms(total) = 0.14275E-03 rms(broyden)= 0.14267E-03
rms(prec ) = 0.21207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1232
7.8293 4.8944 2.7761 2.7761 2.2987 1.9214 0.9803 0.9803 1.1702 1.1702
1.1397 1.1397 0.9230 0.9230 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.92757194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86155862
PAW double counting = 5907.51825780 -5846.08190635
entropy T*S EENTRO = 0.01372417
eigenvalues EBANDS = -566.93670627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30834980 eV
energy without entropy = -91.32207397 energy(sigma->0) = -91.31292452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.2071130E-04 (-0.3145253E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0654967 magnetization
Broyden mixing:
rms(total) = 0.11277E-03 rms(broyden)= 0.11274E-03
rms(prec ) = 0.14057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0754
7.9776 5.0520 3.1096 2.6573 2.2318 1.9726 0.9803 0.9803 1.1844 1.1844
1.1347 1.1347 0.9410 0.9410 0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.92638073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86151975
PAW double counting = 5907.48912494 -5846.05283499
entropy T*S EENTRO = 0.01372256
eigenvalues EBANDS = -566.93781622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30837051 eV
energy without entropy = -91.32209307 energy(sigma->0) = -91.31294470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4289363E-06 (-0.4333148E-07)
number of electron 50.0000012 magnetization
augmentation part 2.0654967 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.60914298
-Hartree energ DENC = -3052.92565528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86146405
PAW double counting = 5907.42382623 -5845.98749644
entropy T*S EENTRO = 0.01372195
eigenvalues EBANDS = -566.93852562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30837094 eV
energy without entropy = -91.32209289 energy(sigma->0) = -91.31294492
--------------------------------------------------------------------------------------------------------
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 -79.6966 2 -79.7217 3 -79.7444 4 -79.7369 5 -93.1356
6 -93.1174 7 -93.1781 8 -93.1545 9 -39.6635 10 -39.6242
11 -39.6901 12 -39.6447 13 -39.7285 14 -39.6855 15 -40.5207
16 -39.6453 17 -39.6166 18 -40.5181
E-fermi : -5.6640 XC(G=0): -2.5843 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3209 2.00000
2 -23.8097 2.00000
3 -23.7806 2.00000
4 -23.2555 2.00000
5 -14.3170 2.00000
6 -13.2066 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
13.681 -16.763 -0.043 -0.016 0.004 0.055 0.021 -0.005
-16.763 20.570 0.055 0.021 -0.005 -0.070 -0.026 0.006
-0.043 0.055 -10.252 0.012 -0.036 12.665 -0.016 0.048
-0.016 0.021 0.012 -10.251 0.063 -0.016 12.663 -0.085
0.004 -0.005 -0.036 0.063 -10.347 0.048 -0.085 12.792
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total augmentation occupancy for first ion, spin component: 1
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0.153 0.142 2.263 -0.027 0.074 0.281 -0.017 0.050
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-0.005 -0.003 0.050 -0.085 0.414 0.014 -0.024 0.078
------------------------ 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 243.16174 1303.56935 -461.12398 -126.43008 -147.11941 -681.70868
Hartree 916.25933 1737.42221 399.24225 -85.21236 -90.12949 -441.27232
E(xc) -204.58474 -203.96470 -204.95703 -0.08548 -0.18226 -0.61122
Local -1736.46437 -3597.83140 -529.89022 208.90207 229.59584 1099.31076
n-local 14.86987 13.34735 15.50634 0.44261 0.01916 0.57163
augment 7.57676 7.00450 8.06649 0.07399 0.23951 0.75697
Kinetic 748.81733 730.20534 762.71294 2.13475 7.99343 23.12739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8310388 -2.7142918 -2.9101670 -0.1745038 0.4167724 0.1745269
in kB -4.5358261 -4.3487768 -4.6626036 -0.2795861 0.6677433 0.2796231
external PRESSURE = -4.5157355 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.187E+03 0.473E+02 0.479E+02 -.205E+03 -.540E+02 -.179E+01 0.178E+02 0.681E+01 0.376E-04 -.437E-04 0.386E-04
-.157E+03 -.496E+02 0.981E+02 0.165E+03 0.521E+02 -.103E+03 -.829E+01 -.256E+01 0.488E+01 0.119E-03 0.814E-04 -.103E-03
0.951E+02 0.424E+02 -.176E+03 -.949E+02 -.456E+02 0.194E+03 -.154E+00 0.347E+01 -.171E+02 -.184E-03 -.100E-03 0.400E-03
0.122E+03 -.147E+03 0.642E+02 -.138E+03 0.156E+03 -.767E+02 0.163E+02 -.928E+01 0.125E+02 0.910E-04 0.173E-03 0.364E-04
0.104E+03 0.140E+03 -.314E+02 -.107E+03 -.142E+03 0.316E+02 0.277E+01 0.250E+01 -.348E+00 -.296E-03 0.324E-03 0.383E-03
-.167E+03 0.768E+02 0.445E+02 0.170E+03 -.782E+02 -.447E+02 -.351E+01 0.163E+01 0.193E+00 0.183E-03 0.164E-03 -.756E-04
0.107E+03 -.923E+02 -.125E+03 -.108E+03 0.946E+02 0.128E+03 0.124E+01 -.235E+01 -.252E+01 0.500E-04 -.391E-03 0.192E-03
-.659E+02 -.150E+03 0.877E+02 0.672E+02 0.153E+03 -.890E+02 -.126E+01 -.278E+01 0.119E+01 0.436E-04 0.364E-04 -.475E-04
0.787E+01 0.366E+02 -.379E+02 -.778E+01 -.388E+02 0.402E+02 -.354E-01 0.218E+01 -.238E+01 -.325E-04 -.222E-05 0.279E-04
0.429E+02 0.204E+02 0.271E+02 -.453E+02 -.210E+02 -.292E+02 0.229E+01 0.552E+00 0.212E+01 -.142E-04 0.663E-05 0.344E-04
-.285E+02 0.219E+02 0.429E+02 0.296E+02 -.232E+02 -.458E+02 -.110E+01 0.109E+01 0.285E+01 0.182E-04 -.485E-05 -.264E-04
-.452E+02 0.108E+02 -.277E+02 0.476E+02 -.110E+02 0.301E+02 -.221E+01 0.243E+00 -.234E+01 0.212E-04 0.107E-04 0.422E-05
0.503E+02 -.151E+02 -.122E+02 -.534E+02 0.156E+02 0.122E+02 0.315E+01 -.501E+00 -.814E-01 0.164E-04 -.304E-04 0.449E-04
-.888E+01 -.270E+02 -.476E+02 0.104E+02 0.284E+02 0.502E+02 -.148E+01 -.144E+01 -.243E+01 -.914E-05 -.609E-05 0.413E-04
-.766E+00 -.755E+01 0.193E+02 0.302E+01 0.104E+02 -.231E+02 -.219E+01 -.284E+01 0.363E+01 0.636E-05 -.306E-04 0.343E-04
0.155E+01 -.237E+02 0.494E+02 -.212E+01 0.245E+02 -.523E+02 0.543E+00 -.906E+00 0.300E+01 0.123E-04 0.256E-04 -.229E-04
-.338E+02 -.382E+02 -.120E+02 0.355E+02 0.402E+02 0.135E+02 -.186E+01 -.207E+01 -.144E+01 -.261E-04 0.179E-04 -.229E-04
0.184E+02 0.643E+01 -.153E+02 -.207E+02 -.939E+01 0.190E+02 0.220E+01 0.288E+01 -.362E+01 0.398E-04 0.187E-04 -.721E-05
-----------------------------------------------------------------------------------------------
-.462E+01 -.757E+01 -.497E+01 0.995E-13 0.284E-13 -.107E-13 0.460E+01 0.758E+01 0.495E+01 0.765E-04 0.250E-03 0.931E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81229 2.05435 5.03004 -0.182911 0.017335 0.072055
5.74349 4.50212 4.31937 0.037382 -0.049367 0.024555
3.15551 3.55445 6.59074 0.060183 0.251379 -0.037573
3.50876 5.79977 5.07212 -0.042329 -0.081098 0.034940
3.39156 2.10147 5.86584 0.025362 -0.053149 -0.100783
6.11854 2.92378 4.55330 -0.042288 0.182444 -0.007056
2.89598 5.17601 6.46996 -0.034694 -0.053645 0.038702
4.96636 5.94119 4.31747 0.117125 0.077834 -0.123897
3.41242 1.09581 6.95604 0.055063 -0.031152 -0.023409
2.31136 1.84564 4.87500 -0.056216 -0.012251 0.035090
6.61753 2.41192 3.25978 0.000278 -0.169826 -0.094968
7.13548 2.81830 5.62148 0.170638 0.041565 0.099342
1.42839 5.41475 6.49989 0.032306 0.041672 -0.081211
3.58620 5.84315 7.60321 0.010411 -0.039502 0.108674
3.39161 9.18399 4.91024 0.062572 0.061922 -0.127650
4.70869 6.36383 2.91230 -0.032096 -0.044632 0.069843
5.84518 6.92902 5.01438 -0.124091 -0.055363 0.031275
3.07150 8.76562 5.43943 -0.056695 -0.084167 0.082072
-----------------------------------------------------------------------------------
total drift: -0.015291 0.010450 -0.013849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3083709413 eV
energy without entropy= -91.3220928916 energy(sigma->0) = -91.31294492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.231 2.988 0.004 4.223
3 1.235 2.975 0.005 4.215
4 1.239 2.965 0.005 4.210
5 0.673 0.953 0.306 1.932
6 0.672 0.960 0.312 1.944
7 0.673 0.955 0.303 1.931
8 0.671 0.954 0.307 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.681
User time (sec): 157.852
System time (sec): 0.828
Elapsed time (sec): 158.868
Maximum memory used (kb): 891408.
Average memory used (kb): N/A
Minor page faults: 168975
Major page faults: 0
Voluntary context switches: 2432