iterations/neb0_image08_iter84_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 00:23:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.219 0.489- 6 1.64 5 1.65
2 0.558 0.460 0.401- 8 1.64 6 1.64
3 0.330 0.353 0.677- 5 1.65 7 1.65
4 0.368 0.585 0.543- 8 1.65 7 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.515 0.675- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.100 0.664- 5 1.49
10 0.218 0.226 0.484- 5 1.49
11 0.663 0.245 0.324- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.843 0.417- 18 0.75
16 0.472 0.684 0.333- 8 1.48
17 0.608 0.671 0.539- 8 1.49
18 0.313 0.816 0.484- 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)
0.472073910 0.218504100 0.489268280
0.558220650 0.459575140 0.400509250
0.329564420 0.352663090 0.677477340
0.367950210 0.585204370 0.543421680
0.333389310 0.221254930 0.578212710
0.602448030 0.307411760 0.444340950
0.298680940 0.514807780 0.675250390
0.504528510 0.605023610 0.453731920
0.329906290 0.099779880 0.663731180
0.217878170 0.226226150 0.483826200
0.663431260 0.244638530 0.324477830
0.696769400 0.314426240 0.559809030
0.152214230 0.537907130 0.665364290
0.356354030 0.571449930 0.799916590
0.333128510 0.843065070 0.416545740
0.472178690 0.683977300 0.332666410
0.608198170 0.670636520 0.538530350
0.313171400 0.815966440 0.483977820
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)
0.47207391 0.21850410 0.48926828
0.55822065 0.45957514 0.40050925
0.32956442 0.35266309 0.67747734
0.36795021 0.58520437 0.54342168
0.33338931 0.22125493 0.57821271
0.60244803 0.30741176 0.44434095
0.29868094 0.51480778 0.67525039
0.50452851 0.60502361 0.45373192
0.32990629 0.09977988 0.66373118
0.21787817 0.22622615 0.48382620
0.66343126 0.24463853 0.32447783
0.69676940 0.31442624 0.55980903
0.15221423 0.53790713 0.66536429
0.35635403 0.57144993 0.79991659
0.33312851 0.84306507 0.41654574
0.47217869 0.68397730 0.33266641
0.60819817 0.67063652 0.53853035
0.31317140 0.81596644 0.48397782
position of ions in cartesian coordinates (Angst):
4.72073910 2.18504100 4.89268280
5.58220650 4.59575140 4.00509250
3.29564420 3.52663090 6.77477340
3.67950210 5.85204370 5.43421680
3.33389310 2.21254930 5.78212710
6.02448030 3.07411760 4.44340950
2.98680940 5.14807780 6.75250390
5.04528510 6.05023610 4.53731920
3.29906290 0.99779880 6.63731180
2.17878170 2.26226150 4.83826200
6.63431260 2.44638530 3.24477830
6.96769400 3.14426240 5.59809030
1.52214230 5.37907130 6.65364290
3.56354030 5.71449930 7.99916590
3.33128510 8.43065070 4.16545740
4.72178690 6.83977300 3.32666410
6.08198170 6.70636520 5.38530350
3.13171400 8.15966440 4.83977820
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 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) : 0.3756368E+03 (-0.1427836E+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 = 1094.39557630
-Hartree energ DENC = -2885.79887113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18939387
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00549697
eigenvalues EBANDS = -265.87964411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.63676989 eV
energy without entropy = 375.63127292 energy(sigma->0) = 375.63493756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3719455E+03 (-0.3585787E+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 = 1094.39557630
-Hartree energ DENC = -2885.79887113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18939387
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00453265
eigenvalues EBANDS = -637.82415762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69129206 eV
energy without entropy = 3.68675941 energy(sigma->0) = 3.68978118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003873E+03 (-0.1000471E+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 = 1094.39557630
-Hartree energ DENC = -2885.79887113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18939387
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01549521
eigenvalues EBANDS = -738.22240396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69599171 eV
energy without entropy = -96.71148693 energy(sigma->0) = -96.70115678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4397771E+01 (-0.4387652E+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 = 1094.39557630
-Hartree energ DENC = -2885.79887113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18939387
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02073987
eigenvalues EBANDS = -742.62541945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09376255 eV
energy without entropy = -101.11450242 energy(sigma->0) = -101.10067584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8761162E-01 (-0.8757297E-01)
number of electron 50.0000133 magnetization
augmentation part 2.6945931 magnetization
Broyden mixing:
rms(total) = 0.22650E+01 rms(broyden)= 0.22642E+01
rms(prec ) = 0.27673E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -2885.79887113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18939387
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033451
eigenvalues EBANDS = -742.71262571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18137417 eV
energy without entropy = -101.20170868 energy(sigma->0) = -101.18815234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8602940E+01 (-0.3077042E+01)
number of electron 50.0000109 magnetization
augmentation part 2.1260445 magnetization
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -2987.47486189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98167775
PAW double counting = 3152.54507607 -3090.92690223
entropy T*S EENTRO = 0.01855412
eigenvalues EBANDS = -637.75270522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57843389 eV
energy without entropy = -92.59698802 energy(sigma->0) = -92.58461860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8614865E+00 (-0.1681663E+00)
number of electron 50.0000106 magnetization
augmentation part 2.0403536 magnetization
Broyden mixing:
rms(total) = 0.48057E+00 rms(broyden)= 0.48050E+00
rms(prec ) = 0.58514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.1129 1.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3013.88287460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13867859
PAW double counting = 4860.90969846 -4799.41348174
entropy T*S EENTRO = 0.01619108
eigenvalues EBANDS = -612.51588672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71694743 eV
energy without entropy = -91.73313852 energy(sigma->0) = -91.72234446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3793201E+00 (-0.5584677E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0599907 magnetization
Broyden mixing:
rms(total) = 0.16212E+00 rms(broyden)= 0.16211E+00
rms(prec ) = 0.22197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1900 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3029.66477181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43785278
PAW double counting = 5629.94348033 -5568.45655207
entropy T*S EENTRO = 0.01472521
eigenvalues EBANDS = -597.64308932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33762738 eV
energy without entropy = -91.35235259 energy(sigma->0) = -91.34253578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8307887E-01 (-0.1294124E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0618024 magnetization
Broyden mixing:
rms(total) = 0.42517E-01 rms(broyden)= 0.42495E-01
rms(prec ) = 0.86498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
2.4661 1.0950 1.0950 1.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3045.50942721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43380271
PAW double counting = 5930.26095398 -5868.82744343
entropy T*S EENTRO = 0.01463486
eigenvalues EBANDS = -582.65779693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25454851 eV
energy without entropy = -91.26918337 energy(sigma->0) = -91.25942680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9412647E-02 (-0.4705350E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0510751 magnetization
Broyden mixing:
rms(total) = 0.30752E-01 rms(broyden)= 0.30740E-01
rms(prec ) = 0.53724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
2.5010 2.5010 0.9471 1.1550 1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3055.79662191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83727324
PAW double counting = 5944.93149005 -5883.51300217
entropy T*S EENTRO = 0.01494549
eigenvalues EBANDS = -572.74994806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24513586 eV
energy without entropy = -91.26008135 energy(sigma->0) = -91.25011769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4717910E-02 (-0.1390418E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0587442 magnetization
Broyden mixing:
rms(total) = 0.15660E-01 rms(broyden)= 0.15652E-01
rms(prec ) = 0.30529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
2.8257 2.0094 2.0094 0.9429 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3056.94846351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72936828
PAW double counting = 5854.19854566 -5792.73099629
entropy T*S EENTRO = 0.01486248
eigenvalues EBANDS = -571.54389789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24985377 eV
energy without entropy = -91.26471625 energy(sigma->0) = -91.25480793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2933184E-02 (-0.3206610E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0595134 magnetization
Broyden mixing:
rms(total) = 0.12773E-01 rms(broyden)= 0.12772E-01
rms(prec ) = 0.20604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
3.6371 2.5959 1.9639 0.9895 1.0265 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3059.93531758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82964152
PAW double counting = 5876.25665135 -5814.78569705
entropy T*S EENTRO = 0.01480339
eigenvalues EBANDS = -568.66359609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25278696 eV
energy without entropy = -91.26759035 energy(sigma->0) = -91.25772142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3721324E-02 (-0.1859594E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0562150 magnetization
Broyden mixing:
rms(total) = 0.45502E-02 rms(broyden)= 0.45452E-02
rms(prec ) = 0.89587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8489
4.4305 2.5554 2.1836 1.3177 0.9531 1.0444 1.1531 1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3061.55721812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84954185
PAW double counting = 5879.57761932 -5818.10982252
entropy T*S EENTRO = 0.01486506
eigenvalues EBANDS = -567.06222137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25650828 eV
energy without entropy = -91.27137334 energy(sigma->0) = -91.26146330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3095329E-02 (-0.5486724E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0556697 magnetization
Broyden mixing:
rms(total) = 0.40740E-02 rms(broyden)= 0.40725E-02
rms(prec ) = 0.62068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
5.5868 2.6755 2.4020 1.6414 0.9113 1.0736 1.0736 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.22737071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86169197
PAW double counting = 5887.07133314 -5825.60476248
entropy T*S EENTRO = 0.01489193
eigenvalues EBANDS = -566.40611496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25960361 eV
energy without entropy = -91.27449554 energy(sigma->0) = -91.26456759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2024738E-02 (-0.1743977E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0553617 magnetization
Broyden mixing:
rms(total) = 0.38382E-02 rms(broyden)= 0.38380E-02
rms(prec ) = 0.51359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0165
6.3740 2.8528 2.4364 2.0082 1.1860 1.1860 0.9625 0.9625 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.45822874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86504699
PAW double counting = 5887.88399174 -5826.41936552
entropy T*S EENTRO = 0.01487977
eigenvalues EBANDS = -566.17868009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26162835 eV
energy without entropy = -91.27650812 energy(sigma->0) = -91.26658827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1194618E-02 (-0.4091414E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0569733 magnetization
Broyden mixing:
rms(total) = 0.23338E-02 rms(broyden)= 0.23313E-02
rms(prec ) = 0.30809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
6.8749 3.1968 2.5627 1.9829 1.1497 1.1497 1.1591 0.9439 0.9439 1.0827
1.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.21933730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84636234
PAW double counting = 5878.35822143 -5816.88988319
entropy T*S EENTRO = 0.01484983
eigenvalues EBANDS = -566.40376357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26282297 eV
energy without entropy = -91.27767279 energy(sigma->0) = -91.26777291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2822148E-03 (-0.6541072E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0567059 magnetization
Broyden mixing:
rms(total) = 0.13159E-02 rms(broyden)= 0.13155E-02
rms(prec ) = 0.16962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
7.1481 3.4665 2.5910 2.1897 1.6304 1.1866 1.1866 1.1196 1.1196 0.9297
0.9297 0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.26670882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84921893
PAW double counting = 5880.67505307 -5819.20780503
entropy T*S EENTRO = 0.01487363
eigenvalues EBANDS = -566.35846445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26310518 eV
energy without entropy = -91.27797881 energy(sigma->0) = -91.26806306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2462104E-03 (-0.5316313E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0565434 magnetization
Broyden mixing:
rms(total) = 0.11983E-02 rms(broyden)= 0.11979E-02
rms(prec ) = 0.15059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
7.3375 4.0393 2.5881 2.4165 1.8294 1.1381 1.1381 1.0560 1.0560 0.9054
0.9054 0.8026 0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.22858493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84758093
PAW double counting = 5880.55506490 -5819.08763646
entropy T*S EENTRO = 0.01487883
eigenvalues EBANDS = -566.39538217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26335139 eV
energy without entropy = -91.27823022 energy(sigma->0) = -91.26831100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5420835E-04 (-0.6536042E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0564706 magnetization
Broyden mixing:
rms(total) = 0.62488E-03 rms(broyden)= 0.62480E-03
rms(prec ) = 0.78584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
7.5505 4.1971 2.6203 2.4694 1.8731 1.0889 1.0889 1.1394 1.1394 1.0098
1.0098 0.9300 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.22146822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84744245
PAW double counting = 5880.73071952 -5819.26340481
entropy T*S EENTRO = 0.01487050
eigenvalues EBANDS = -566.40229254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26340560 eV
energy without entropy = -91.27827610 energy(sigma->0) = -91.26836243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.4082795E-04 (-0.2484122E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0564610 magnetization
Broyden mixing:
rms(total) = 0.69616E-03 rms(broyden)= 0.69536E-03
rms(prec ) = 0.89243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9935
7.7339 4.5309 2.6083 2.6083 1.7700 1.7700 0.9521 0.9521 1.1468 1.1468
1.0294 1.0294 0.9326 0.9326 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.22162533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84759116
PAW double counting = 5881.03337673 -5819.56609503
entropy T*S EENTRO = 0.01486140
eigenvalues EBANDS = -566.40228284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26344643 eV
energy without entropy = -91.27830782 energy(sigma->0) = -91.26840023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1779902E-04 (-0.4504382E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0564306 magnetization
Broyden mixing:
rms(total) = 0.31182E-03 rms(broyden)= 0.31176E-03
rms(prec ) = 0.39484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
7.8800 4.7535 2.8044 2.5129 1.9790 1.9790 0.9522 0.9522 1.1541 1.1541
1.0735 1.0735 0.9350 0.9350 0.7889 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.22816567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84794858
PAW double counting = 5881.73283004 -5820.26571482
entropy T*S EENTRO = 0.01486858
eigenvalues EBANDS = -566.39595844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26346423 eV
energy without entropy = -91.27833281 energy(sigma->0) = -91.26842042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8871284E-05 (-0.3807006E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0564306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.39557630
-Hartree energ DENC = -3062.23290617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84829432
PAW double counting = 5881.93163318 -5820.46459147
entropy T*S EENTRO = 0.01486972
eigenvalues EBANDS = -566.39150017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26347310 eV
energy without entropy = -91.27834282 energy(sigma->0) = -91.26842967
--------------------------------------------------------------------------------------------------------
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 -79.6775 2 -79.6884 3 -79.7367 4 -79.7339 5 -93.1530
6 -93.1117 7 -93.1962 8 -93.1234 9 -39.6948 10 -39.6498
11 -39.6798 12 -39.6334 13 -39.7419 14 -39.7466 15 -40.3256
16 -39.6776 17 -39.6881 18 -40.3518
E-fermi : -5.7459 XC(G=0): -2.5842 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3230 2.00000
2 -23.7971 2.00000
3 -23.7863 2.00000
4 -23.2397 2.00000
5 -14.2529 2.00000
6 -13.0509 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.759 20.564 0.055 0.026 -0.004 -0.070 -0.033 0.005
-0.044 0.055 -10.248 0.012 -0.038 12.659 -0.016 0.051
-0.021 0.026 0.012 -10.250 0.063 -0.016 12.661 -0.084
0.003 -0.004 -0.038 0.063 -10.342 0.051 -0.084 12.784
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0.026 -0.033 -0.016 12.661 -0.084 0.021 -15.560 0.112
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total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.153 0.070 -0.009 0.062 0.028 -0.004
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-0.004 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 72.79326 1240.82129 -219.22111 -69.04735 -54.12991 -722.47454
Hartree 785.13293 1694.47506 582.61356 -54.30020 -38.71481 -469.70709
E(xc) -204.63196 -204.03087 -204.71005 -0.06473 -0.08923 -0.63771
Local -1438.60321 -3496.21422 -947.95225 123.26290 90.02158 1167.99636
n-local 15.17024 14.64386 15.27002 0.05584 0.22387 0.69795
augment 7.61037 6.94332 7.79022 0.00298 0.04862 0.76806
Kinetic 752.26806 733.87615 755.15604 -0.41283 2.81277 23.29853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7272464 -1.9523524 -3.5205221 -0.5033821 0.1728882 -0.0584405
in kB -4.3695323 -3.1280147 -5.6405006 -0.8065073 0.2769976 -0.0936321
external PRESSURE = -4.3793492 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.192E+03 0.640E+02 0.369E+02 -.210E+03 -.725E+02 -.135E+01 0.178E+02 0.849E+01 -.989E-04 0.988E-04 0.150E-03
-.118E+03 -.424E+02 0.171E+03 0.120E+03 0.434E+02 -.190E+03 -.168E+01 -.107E+01 0.196E+02 0.122E-03 0.193E-03 -.485E-03
0.683E+02 0.630E+02 -.195E+03 -.630E+02 -.688E+02 0.215E+03 -.525E+01 0.590E+01 -.198E+02 -.384E-04 -.173E-04 0.600E-03
0.969E+02 -.151E+03 0.120E+02 -.110E+03 0.160E+03 -.202E+02 0.132E+02 -.967E+01 0.842E+01 -.523E-04 0.286E-03 0.425E-04
0.117E+03 0.140E+03 -.138E+02 -.120E+03 -.142E+03 0.136E+02 0.278E+01 0.206E+01 0.119E+00 -.105E-04 0.335E-03 0.380E-03
-.171E+03 0.753E+02 0.386E+02 0.174E+03 -.762E+02 -.384E+02 -.312E+01 0.894E+00 -.217E+00 -.123E-03 0.361E-03 -.149E-03
0.108E+03 -.858E+02 -.135E+03 -.109E+03 0.874E+02 0.138E+03 0.182E+01 -.164E+01 -.243E+01 0.239E-03 -.294E-03 -.102E-03
-.801E+02 -.155E+03 0.550E+02 0.819E+02 0.157E+03 -.560E+02 -.185E+01 -.257E+01 0.903E+00 -.161E-03 -.318E-03 0.177E-04
0.109E+02 0.416E+02 -.287E+02 -.110E+02 -.442E+02 0.305E+02 0.738E-01 0.262E+01 -.184E+01 -.383E-04 -.435E-04 0.506E-04
0.458E+02 0.145E+02 0.272E+02 -.482E+02 -.145E+02 -.291E+02 0.243E+01 -.912E-01 0.200E+01 -.411E-04 0.524E-05 0.247E-04
-.314E+02 0.243E+02 0.392E+02 0.327E+02 -.257E+02 -.418E+02 -.132E+01 0.135E+01 0.261E+01 0.405E-04 -.370E-05 -.766E-04
-.455E+02 0.719E+01 -.295E+02 0.475E+02 -.704E+01 0.319E+02 -.198E+01 -.135E+00 -.243E+01 0.453E-04 0.360E-04 0.430E-04
0.515E+02 -.144E+02 -.104E+02 -.546E+02 0.149E+02 0.101E+02 0.315E+01 -.496E+00 0.216E+00 -.215E-04 -.151E-04 0.513E-04
-.626E+01 -.237E+02 -.488E+02 0.751E+01 0.249E+02 0.515E+02 -.124E+01 -.121E+01 -.269E+01 0.150E-04 0.105E-04 0.445E-04
0.550E+01 -.204E+02 0.289E+02 -.429E+01 0.223E+02 -.333E+02 -.131E+01 -.179E+01 0.451E+01 0.381E-04 0.919E-05 0.441E-04
0.872E+00 -.321E+02 0.433E+02 -.156E+01 0.338E+02 -.459E+02 0.709E+00 -.172E+01 0.266E+01 0.213E-04 0.292E-04 -.359E-04
-.399E+02 -.322E+02 -.196E+02 0.421E+02 0.336E+02 0.214E+02 -.218E+01 -.139E+01 -.178E+01 -.182E-04 0.879E-05 0.990E-05
0.192E+02 -.130E+02 -.118E+02 -.206E+02 0.113E+02 0.162E+02 0.136E+01 0.184E+01 -.449E+01 0.504E-04 0.159E-04 0.253E-04
-----------------------------------------------------------------------------------------------
-.425E+01 -.107E+02 -.139E+02 0.711E-13 -.533E-14 -.711E-14 0.425E+01 0.107E+02 0.139E+02 -.322E-04 0.698E-03 0.635E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72074 2.18504 4.89268 -0.156801 -0.033534 0.073804
5.58221 4.59575 4.00509 0.120755 -0.111845 0.029664
3.29564 3.52663 6.77477 -0.021441 0.100349 -0.007918
3.67950 5.85204 5.43422 -0.051838 -0.091178 0.142209
3.33389 2.21255 5.78213 0.041937 -0.082963 -0.094510
6.02448 3.07412 4.44341 0.076336 0.027929 -0.033717
2.98681 5.14808 6.75250 0.064891 -0.076433 -0.102724
5.04529 6.05024 4.53732 -0.010123 0.002601 -0.031674
3.29906 0.99780 6.63731 0.014873 0.026624 -0.011124
2.17878 2.26226 4.83826 0.024955 -0.003328 0.032616
6.63431 2.44639 3.24478 -0.004437 -0.060420 0.039703
6.96769 3.14426 5.59809 0.020110 0.009973 -0.041327
1.52214 5.37907 6.65364 -0.011183 0.009173 -0.001833
3.56354 5.71450 7.99917 0.008263 0.014037 0.008641
3.33129 8.43065 4.16546 -0.094853 0.120173 0.111618
4.72179 6.83977 3.32666 0.025777 -0.019590 0.009634
6.08198 6.70637 5.38530 0.010546 -0.010103 -0.019118
3.13171 8.15966 4.83978 -0.057767 0.178537 -0.103945
-----------------------------------------------------------------------------------
total drift: 0.000662 0.017159 0.009973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2634730978 eV
energy without entropy= -91.2783428177 energy(sigma->0) = -91.26842967
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.214
2 1.237 2.974 0.005 4.216
3 1.238 2.966 0.005 4.210
4 1.236 2.974 0.005 4.214
5 0.672 0.954 0.302 1.928
6 0.672 0.958 0.307 1.937
7 0.673 0.954 0.302 1.928
8 0.674 0.959 0.307 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.513
User time (sec): 157.670
System time (sec): 0.844
Elapsed time (sec): 158.653
Maximum memory used (kb): 886100.
Average memory used (kb): N/A
Minor page faults: 132864
Major page faults: 0
Voluntary context switches: 2997