iterations/neb0_image07_iter96_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:57:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.222 0.491- 6 1.65 5 1.65
2 0.558 0.465 0.403- 8 1.63 6 1.64
3 0.326 0.353 0.680- 5 1.65 7 1.65
4 0.370 0.585 0.547- 7 1.65 8 1.65
5 0.331 0.223 0.578- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.600 0.312 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.515 0.677- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.49 2 1.63 4 1.65
9 0.327 0.100 0.662- 5 1.49
10 0.216 0.230 0.483- 5 1.49
11 0.659 0.255 0.323- 6 1.48
12 0.695 0.320 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.570 0.804- 7 1.49
15 0.351 0.823 0.427- 18 0.76
16 0.484 0.682 0.323- 8 1.49
17 0.605 0.684 0.535- 8 1.49
18 0.308 0.781 0.473- 15 0.76
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)
0.470509970 0.221673820 0.490550710
0.558001210 0.464895220 0.403215100
0.326398540 0.352797240 0.679526930
0.369966540 0.585190170 0.546593350
0.330912160 0.223005440 0.578192630
0.600184820 0.312306630 0.445403980
0.298115100 0.515252710 0.677362280
0.503605460 0.610709580 0.452785410
0.327115710 0.100392710 0.662301160
0.215725110 0.230342850 0.483196710
0.659285230 0.254745720 0.322540570
0.694679900 0.320281180 0.560158860
0.151797270 0.541259880 0.667682660
0.354984770 0.569509190 0.803554330
0.351475460 0.823000730 0.427224900
0.484203610 0.682228650 0.323206950
0.604937990 0.683976570 0.534574880
0.308187280 0.780949680 0.472986520
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)
0.47050997 0.22167382 0.49055071
0.55800121 0.46489522 0.40321510
0.32639854 0.35279724 0.67952693
0.36996654 0.58519017 0.54659335
0.33091216 0.22300544 0.57819263
0.60018482 0.31230663 0.44540398
0.29811510 0.51525271 0.67736228
0.50360546 0.61070958 0.45278541
0.32711571 0.10039271 0.66230116
0.21572511 0.23034285 0.48319671
0.65928523 0.25474572 0.32254057
0.69467990 0.32028118 0.56015886
0.15179727 0.54125988 0.66768266
0.35498477 0.56950919 0.80355433
0.35147546 0.82300073 0.42722490
0.48420361 0.68222865 0.32320695
0.60493799 0.68397657 0.53457488
0.30818728 0.78094968 0.47298652
position of ions in cartesian coordinates (Angst):
4.70509970 2.21673820 4.90550710
5.58001210 4.64895220 4.03215100
3.26398540 3.52797240 6.79526930
3.69966540 5.85190170 5.46593350
3.30912160 2.23005440 5.78192630
6.00184820 3.12306630 4.45403980
2.98115100 5.15252710 6.77362280
5.03605460 6.10709580 4.52785410
3.27115710 1.00392710 6.62301160
2.15725110 2.30342850 4.83196710
6.59285230 2.54745720 3.22540570
6.94679900 3.20281180 5.60158860
1.51797270 5.41259880 6.67682660
3.54984770 5.69509190 8.03554330
3.51475460 8.23000730 4.27224900
4.84203610 6.82228650 3.23206950
6.04937990 6.83976570 5.34574880
3.08187280 7.80949680 4.72986520
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4061 (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) : 0.3765538E+03 (-0.1427599E+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 = 1105.72313321
-Hartree energ DENC = -2896.79598355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29635749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00263698
eigenvalues EBANDS = -265.39190974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.55377842 eV
energy without entropy = 376.55641539 energy(sigma->0) = 376.55465741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3732046E+03 (-0.3612549E+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 = 1105.72313321
-Hartree energ DENC = -2896.79598355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29635749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00619338
eigenvalues EBANDS = -638.60536702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34915149 eV
energy without entropy = 3.34295811 energy(sigma->0) = 3.34708703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9971162E+02 (-0.9938011E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -2896.79598355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29635749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01466325
eigenvalues EBANDS = -738.32545598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36246760 eV
energy without entropy = -96.37713084 energy(sigma->0) = -96.36735535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4524117E+01 (-0.4513402E+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 = 1105.72313321
-Hartree energ DENC = -2896.79598355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29635749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01895405
eigenvalues EBANDS = -742.85386388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.88658470 eV
energy without entropy = -100.90553875 energy(sigma->0) = -100.89290271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9073378E-01 (-0.9069642E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6974569 magnetization
Broyden mixing:
rms(total) = 0.22639E+01 rms(broyden)= 0.22630E+01
rms(prec ) = 0.27659E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -2896.79598355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29635749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01861851
eigenvalues EBANDS = -742.94426213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97731848 eV
energy without entropy = -100.99593699 energy(sigma->0) = -100.98352465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8599089E+01 (-0.3072585E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1298355 magnetization
Broyden mixing:
rms(total) = 0.11849E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -2998.53513807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06524969
PAW double counting = 3150.36458655 -3088.74754881
entropy T*S EENTRO = 0.01842827
eigenvalues EBANDS = -637.90209174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.37822970 eV
energy without entropy = -92.39665797 energy(sigma->0) = -92.38437246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8585947E+00 (-0.1664206E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0431176 magnetization
Broyden mixing:
rms(total) = 0.48056E+00 rms(broyden)= 0.48049E+00
rms(prec ) = 0.58526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1148 1.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3025.05987682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21497372
PAW double counting = 4856.29240849 -4794.79861050
entropy T*S EENTRO = 0.01578471
eigenvalues EBANDS = -612.54259902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51963502 eV
energy without entropy = -91.53541973 energy(sigma->0) = -91.52489659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3802457E+00 (-0.5601146E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0626953 magnetization
Broyden mixing:
rms(total) = 0.16246E+00 rms(broyden)= 0.16245E+00
rms(prec ) = 0.22252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.1859 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3040.84256345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50520966
PAW double counting = 5619.06315754 -5557.57835100
entropy T*S EENTRO = 0.01417286
eigenvalues EBANDS = -597.65929930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13938929 eV
energy without entropy = -91.15356214 energy(sigma->0) = -91.14411357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8376087E-01 (-0.1316759E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0644729 magnetization
Broyden mixing:
rms(total) = 0.42476E-01 rms(broyden)= 0.42455E-01
rms(prec ) = 0.86295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
2.4650 1.0947 1.0947 1.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3056.77147423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50093103
PAW double counting = 5916.76011810 -5855.32940209
entropy T*S EENTRO = 0.01397546
eigenvalues EBANDS = -582.58806109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05562842 eV
energy without entropy = -91.06960387 energy(sigma->0) = -91.06028690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9333914E-02 (-0.4703163E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0539479 magnetization
Broyden mixing:
rms(total) = 0.30703E-01 rms(broyden)= 0.30691E-01
rms(prec ) = 0.53400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
2.4568 2.4568 0.9328 1.1397 1.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3067.04541878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90572872
PAW double counting = 5932.83027602 -5871.41402337
entropy T*S EENTRO = 0.01403959
eigenvalues EBANDS = -572.69518108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04629450 eV
energy without entropy = -91.06033409 energy(sigma->0) = -91.05097437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4516018E-02 (-0.1178938E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0605383 magnetization
Broyden mixing:
rms(total) = 0.13462E-01 rms(broyden)= 0.13455E-01
rms(prec ) = 0.29451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
2.7949 2.1604 1.7321 0.9329 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3068.16271326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80894830
PAW double counting = 5848.16917880 -5786.70736126
entropy T*S EENTRO = 0.01393279
eigenvalues EBANDS = -571.53108029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05081052 eV
energy without entropy = -91.06474331 energy(sigma->0) = -91.05545478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3288017E-02 (-0.3746400E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0629815 magnetization
Broyden mixing:
rms(total) = 0.14849E-01 rms(broyden)= 0.14847E-01
rms(prec ) = 0.22778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
3.4443 2.6628 1.8131 1.0187 1.0187 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3070.90909905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88737420
PAW double counting = 5859.80965736 -5798.33940718
entropy T*S EENTRO = 0.01389549
eigenvalues EBANDS = -568.87480375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05409854 eV
energy without entropy = -91.06799402 energy(sigma->0) = -91.05873037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3653735E-02 (-0.2783055E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0584912 magnetization
Broyden mixing:
rms(total) = 0.56240E-02 rms(broyden)= 0.56168E-02
rms(prec ) = 0.10050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8005
4.2639 2.5404 2.2436 1.1256 1.1256 1.0540 1.0253 1.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3072.63612642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91496720
PAW double counting = 5865.50300606 -5804.03825276
entropy T*S EENTRO = 0.01392320
eigenvalues EBANDS = -567.17355395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05775227 eV
energy without entropy = -91.07167547 energy(sigma->0) = -91.06239334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2538210E-02 (-0.6220192E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0577575 magnetization
Broyden mixing:
rms(total) = 0.59483E-02 rms(broyden)= 0.59473E-02
rms(prec ) = 0.83092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
5.3071 2.6173 2.4532 1.5403 0.9159 1.0876 1.0876 1.0310 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.45540589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93860070
PAW double counting = 5877.03386714 -5815.57063393
entropy T*S EENTRO = 0.01392186
eigenvalues EBANDS = -566.37892476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06029048 eV
energy without entropy = -91.07421234 energy(sigma->0) = -91.06493110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2594146E-02 (-0.3288247E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0583313 magnetization
Broyden mixing:
rms(total) = 0.32765E-02 rms(broyden)= 0.32761E-02
rms(prec ) = 0.46001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9807
6.3111 2.7811 2.4481 2.0408 0.9485 0.9485 1.0940 1.0940 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.62871299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93395839
PAW double counting = 5873.09386217 -5811.63133974
entropy T*S EENTRO = 0.01392521
eigenvalues EBANDS = -566.20286207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06288463 eV
energy without entropy = -91.07680983 energy(sigma->0) = -91.06752636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1031863E-02 (-0.3637193E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0600133 magnetization
Broyden mixing:
rms(total) = 0.28123E-02 rms(broyden)= 0.28102E-02
rms(prec ) = 0.36718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0478
6.7122 3.3120 2.6178 1.9718 1.5251 1.1304 1.1304 1.1429 1.1429 0.9200
0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.41300716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91617169
PAW double counting = 5865.66245797 -5804.19673598
entropy T*S EENTRO = 0.01391840
eigenvalues EBANDS = -566.40500581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06391649 eV
energy without entropy = -91.07783489 energy(sigma->0) = -91.06855596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5632415E-03 (-0.1193706E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0593895 magnetization
Broyden mixing:
rms(total) = 0.10365E-02 rms(broyden)= 0.10353E-02
rms(prec ) = 0.13497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.1437 3.5533 2.6254 2.2046 1.7642 1.0957 1.0957 1.1076 1.1076 0.9063
0.9063 0.8348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.47414300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91956809
PAW double counting = 5869.20161300 -5807.73701446
entropy T*S EENTRO = 0.01391710
eigenvalues EBANDS = -566.34670488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06447973 eV
energy without entropy = -91.07839684 energy(sigma->0) = -91.06911877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1441943E-03 (-0.2176573E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0592782 magnetization
Broyden mixing:
rms(total) = 0.67345E-03 rms(broyden)= 0.67331E-03
rms(prec ) = 0.88730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0694
7.4679 4.0385 2.4937 2.4937 1.9219 1.1366 1.1366 1.1620 1.1620 1.0194
1.0194 0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.44722685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91850589
PAW double counting = 5869.45353101 -5807.98881641
entropy T*S EENTRO = 0.01391968
eigenvalues EBANDS = -566.37282166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06462393 eV
energy without entropy = -91.07854361 energy(sigma->0) = -91.06926382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.8730014E-04 (-0.1920288E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0591253 magnetization
Broyden mixing:
rms(total) = 0.34474E-03 rms(broyden)= 0.34406E-03
rms(prec ) = 0.48152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0350
7.6463 4.2925 2.6186 2.6186 1.7100 1.5266 1.1232 1.1232 1.1577 1.1577
0.9148 0.9148 0.8430 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.43951339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91852554
PAW double counting = 5869.69798934 -5808.23350777
entropy T*S EENTRO = 0.01392522
eigenvalues EBANDS = -566.38041458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06471123 eV
energy without entropy = -91.07863645 energy(sigma->0) = -91.06935297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2721624E-04 (-0.4324192E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0591986 magnetization
Broyden mixing:
rms(total) = 0.33212E-03 rms(broyden)= 0.33206E-03
rms(prec ) = 0.42867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0163
7.7652 4.5893 2.6149 2.6149 1.7893 1.7893 1.0881 1.0881 1.1408 1.1408
1.0047 1.0047 0.9384 0.9384 0.7380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.41957567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91732410
PAW double counting = 5869.41127348 -5807.94656767
entropy T*S EENTRO = 0.01392296
eigenvalues EBANDS = -566.39940004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06473844 eV
energy without entropy = -91.07866140 energy(sigma->0) = -91.06937943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1242423E-04 (-0.2286585E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0592590 magnetization
Broyden mixing:
rms(total) = 0.16424E-03 rms(broyden)= 0.16406E-03
rms(prec ) = 0.20826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0326
7.8983 4.8133 2.8309 2.5802 2.0223 2.0223 1.0944 1.0944 1.0459 1.0459
1.1196 1.1196 0.9300 0.9300 0.9871 0.9871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.42203853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91746747
PAW double counting = 5869.56890016 -5808.10418113
entropy T*S EENTRO = 0.01392055
eigenvalues EBANDS = -566.39710379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06475087 eV
energy without entropy = -91.07867142 energy(sigma->0) = -91.06939105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.8672121E-05 (-0.1723627E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0592590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.72313321
-Hartree energ DENC = -3073.43300493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91815279
PAW double counting = 5869.76993772 -5808.30541510
entropy T*S EENTRO = 0.01392111
eigenvalues EBANDS = -566.38663553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06475954 eV
energy without entropy = -91.07868065 energy(sigma->0) = -91.06939991
--------------------------------------------------------------------------------------------------------
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 -79.6816 2 -79.6242 3 -79.7369 4 -79.7722 5 -93.1634
6 -93.0728 7 -93.2210 8 -93.1638 9 -39.7028 10 -39.6551
11 -39.6633 12 -39.6314 13 -39.7441 14 -39.7265 15 -40.3726
16 -39.6257 17 -39.6418 18 -40.4571
E-fermi : -5.7109 XC(G=0): -2.5814 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3246 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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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
13.678 -16.760 -0.043 -0.020 0.004 0.054 0.025 -0.005
-16.760 20.565 0.055 0.025 -0.006 -0.070 -0.032 0.007
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-0.020 0.025 0.013 -10.250 0.062 -0.017 12.662 -0.083
0.004 -0.006 -0.039 0.062 -10.342 0.052 -0.083 12.785
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0.025 -0.032 -0.017 12.662 -0.083 0.023 -15.561 0.111
-0.005 0.007 0.052 -0.083 12.785 -0.070 0.111 -15.726
total augmentation occupancy for first ion, spin component: 1
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0.151 0.141 2.266 -0.029 0.077 0.282 -0.018 0.053
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-0.006 -0.003 0.053 -0.084 0.409 0.015 -0.024 0.076
------------------------ 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 73.32267 1245.70958 -213.31125 -55.58812 -68.15091 -734.35842
Hartree 788.18825 1690.68097 594.56261 -49.38976 -46.79136 -476.80969
E(xc) -204.59047 -203.98886 -204.85862 -0.04184 -0.13142 -0.66526
Local -1440.08412 -3495.40443 -969.60493 106.79484 111.58810 1186.41941
n-local 13.89375 14.46804 16.04928 0.44937 0.28816 0.40145
augment 7.71928 6.93071 7.80001 -0.10937 0.07446 0.78859
Kinetic 751.16029 733.19238 757.68681 -3.81242 3.63809 24.82538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8573012 -0.8785645 -4.1430350 -1.6973116 0.5151252 0.6014556
in kB -4.5779032 -1.4076162 -6.6378767 -2.7193941 0.8253219 0.9636385
external PRESSURE = -4.2077987 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.193E+03 0.645E+02 0.391E+02 -.211E+03 -.726E+02 -.185E+01 0.178E+02 0.815E+01 -.204E-04 -.347E-03 -.362E-04
-.121E+03 -.404E+02 0.166E+03 0.124E+03 0.414E+02 -.185E+03 -.235E+01 -.128E+01 0.192E+02 0.372E-05 0.137E-03 0.483E-04
0.714E+02 0.660E+02 -.195E+03 -.667E+02 -.723E+02 0.215E+03 -.472E+01 0.637E+01 -.203E+02 -.217E-03 0.177E-03 -.297E-03
0.915E+02 -.145E+03 0.416E+01 -.103E+03 0.153E+03 -.110E+02 0.115E+02 -.818E+01 0.687E+01 0.670E-04 0.306E-03 0.195E-03
0.118E+03 0.142E+03 -.102E+02 -.120E+03 -.144E+03 0.101E+02 0.273E+01 0.192E+01 0.631E-01 0.232E-03 -.409E-03 -.437E-03
-.168E+03 0.785E+02 0.383E+02 0.172E+03 -.786E+02 -.385E+02 -.342E+01 0.151E+00 0.173E+00 -.241E-03 -.263E-03 0.513E-04
0.107E+03 -.863E+02 -.135E+03 -.109E+03 0.877E+02 0.137E+03 0.191E+01 -.140E+01 -.282E+01 0.523E-04 0.620E-03 -.215E-03
-.738E+02 -.158E+03 0.566E+02 0.774E+02 0.160E+03 -.582E+02 -.340E+01 -.169E+01 0.149E+01 -.325E-03 0.620E-04 0.209E-03
0.111E+02 0.421E+02 -.278E+02 -.112E+02 -.447E+02 0.296E+02 0.777E-01 0.264E+01 -.182E+01 -.938E-05 -.634E-04 -.261E-04
0.457E+02 0.143E+02 0.276E+02 -.480E+02 -.142E+02 -.296E+02 0.241E+01 -.146E+00 0.200E+01 0.866E-05 -.298E-04 0.282E-06
-.311E+02 0.237E+02 0.404E+02 0.324E+02 -.251E+02 -.431E+02 -.128E+01 0.121E+01 0.272E+01 0.105E-04 -.459E-04 -.281E-04
-.458E+02 0.717E+01 -.296E+02 0.478E+02 -.707E+01 0.320E+02 -.200E+01 -.181E+00 -.243E+01 0.175E-04 -.119E-04 0.217E-04
0.512E+02 -.151E+02 -.105E+02 -.543E+02 0.156E+02 0.102E+02 0.312E+01 -.553E+00 0.196E+00 0.579E-05 0.225E-04 0.333E-04
-.611E+01 -.231E+02 -.491E+02 0.735E+01 0.243E+02 0.518E+02 -.122E+01 -.115E+01 -.272E+01 -.716E-05 0.558E-04 0.695E-05
-.361E+00 -.301E+02 0.232E+02 0.286E+01 0.331E+02 -.262E+02 -.280E+01 -.279E+01 0.303E+01 0.197E-04 0.104E-04 0.394E-04
-.187E+01 -.307E+02 0.446E+02 0.126E+01 0.322E+02 -.471E+02 0.324E+00 -.148E+01 0.279E+01 0.393E-05 0.447E-04 -.342E-05
-.391E+02 -.334E+02 -.184E+02 0.411E+02 0.349E+02 0.201E+02 -.212E+01 -.155E+01 -.169E+01 -.447E-04 0.235E-04 -.195E-06
0.296E+02 -.163E+02 -.228E+01 -.325E+02 0.139E+02 0.515E+01 0.291E+01 0.280E+01 -.302E+01 0.431E-04 0.577E-05 0.367E-04
-----------------------------------------------------------------------------------------------
0.150E+00 -.125E+02 -.120E+02 0.639E-13 -.124E-12 0.533E-14 -.146E+00 0.125E+02 0.120E+02 -.400E-03 0.295E-03 -.401E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70510 2.21674 4.90551 -0.073143 0.042284 0.016270
5.58001 4.64895 4.03215 0.148800 -0.215656 0.043745
3.26399 3.52797 6.79527 -0.028642 0.089017 -0.032291
3.69967 5.85190 5.46593 -0.008412 -0.071586 -0.008798
3.30912 2.23005 5.78193 0.048014 -0.074756 -0.095898
6.00185 3.12307 4.45404 0.021840 0.005259 -0.017548
2.98115 5.15253 6.77362 0.083810 -0.021172 -0.064772
5.03605 6.10710 4.52785 0.153331 0.012609 -0.054939
3.27116 1.00393 6.62301 0.003373 0.036259 -0.044270
2.15725 2.30343 4.83197 0.060637 -0.029060 0.049731
6.59285 2.54746 3.22541 0.051480 -0.213261 0.038350
6.94680 3.20281 5.60159 0.073547 -0.081646 0.006768
1.51797 5.41260 6.67683 0.038775 -0.004366 -0.045050
3.54985 5.69509 8.03554 0.025437 0.037488 -0.031430
3.51475 8.23001 4.27225 -0.296834 0.188677 0.100891
4.84204 6.82229 3.23207 -0.284678 -0.031526 0.258719
6.04938 6.83977 5.34575 -0.042025 -0.083303 0.031917
3.08187 7.80950 4.72987 0.024688 0.414738 -0.151397
-----------------------------------------------------------------------------------
total drift: 0.003409 -0.001432 -0.001057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0647595400 eV
energy without entropy= -91.0786806537 energy(sigma->0) = -91.06939991
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.212
2 1.237 2.980 0.005 4.223
3 1.239 2.966 0.005 4.210
4 1.234 2.976 0.005 4.214
5 0.672 0.952 0.301 1.926
6 0.673 0.960 0.309 1.942
7 0.672 0.952 0.302 1.925
8 0.672 0.952 0.305 1.929
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 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 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.430
User time (sec): 157.530
System time (sec): 0.900
Elapsed time (sec): 158.705
Maximum memory used (kb): 889340.
Average memory used (kb): N/A
Minor page faults: 174527
Major page faults: 0
Voluntary context switches: 4790