./iterations/neb0_image07_iter67_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:36:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.220 0.485- 6 1.64 5 1.65
2 0.551 0.463 0.403- 6 1.63 8 1.63
3 0.331 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.588 0.550- 7 1.64 8 1.65
5 0.332 0.225 0.574- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.298 0.516 0.680- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.502 0.610 0.455- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.103 0.659- 5 1.48
10 0.217 0.233 0.481- 5 1.49
11 0.662 0.255 0.323- 6 1.48
12 0.692 0.326 0.558- 6 1.48
13 0.152 0.539 0.672- 7 1.48
14 0.355 0.571 0.806- 7 1.48
15 0.349 0.815 0.421- 18 0.74
16 0.482 0.684 0.329- 8 1.48
17 0.603 0.680 0.540- 8 1.49
18 0.320 0.776 0.476- 15 0.74
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)
0.470539990 0.219681420 0.485035910
0.550693000 0.463348500 0.403446840
0.330850950 0.355078790 0.674986450
0.368075250 0.587989920 0.550255120
0.332331600 0.224739340 0.574223640
0.599194390 0.312736800 0.443467760
0.298420040 0.515860650 0.680001680
0.501522320 0.610201040 0.455280510
0.326926080 0.103289980 0.659233190
0.216673650 0.233372140 0.480829800
0.662252820 0.255014710 0.322764390
0.692102010 0.326446570 0.558472980
0.152084250 0.538505090 0.671597350
0.354853900 0.571059690 0.805560730
0.349027410 0.815109500 0.420807480
0.481914890 0.684406200 0.328800030
0.602929370 0.679720040 0.539802480
0.319694220 0.775957590 0.476491630
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)
0.47053999 0.21968142 0.48503591
0.55069300 0.46334850 0.40344684
0.33085095 0.35507879 0.67498645
0.36807525 0.58798992 0.55025512
0.33233160 0.22473934 0.57422364
0.59919439 0.31273680 0.44346776
0.29842004 0.51586065 0.68000168
0.50152232 0.61020104 0.45528051
0.32692608 0.10328998 0.65923319
0.21667365 0.23337214 0.48082980
0.66225282 0.25501471 0.32276439
0.69210201 0.32644657 0.55847298
0.15208425 0.53850509 0.67159735
0.35485390 0.57105969 0.80556073
0.34902741 0.81510950 0.42080748
0.48191489 0.68440620 0.32880003
0.60292937 0.67972004 0.53980248
0.31969422 0.77595759 0.47649163
position of ions in cartesian coordinates (Angst):
4.70539990 2.19681420 4.85035910
5.50693000 4.63348500 4.03446840
3.30850950 3.55078790 6.74986450
3.68075250 5.87989920 5.50255120
3.32331600 2.24739340 5.74223640
5.99194390 3.12736800 4.43467760
2.98420040 5.15860650 6.80001680
5.01522320 6.10201040 4.55280510
3.26926080 1.03289980 6.59233190
2.16673650 2.33372140 4.80829800
6.62252820 2.55014710 3.22764390
6.92102010 3.26446570 5.58472980
1.52084250 5.38505090 6.71597350
3.54853900 5.71059690 8.05560730
3.49027410 8.15109500 4.20807480
4.81914890 6.84406200 3.28800030
6.02929370 6.79720040 5.39802480
3.19694220 7.75957590 4.76491630
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
Maximum index for augmentation-charges 4063 (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) : 0.3786397E+03 (-0.1428715E+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 = 1131.76294496
-Hartree energ DENC = -2920.20448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48049749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00458689
eigenvalues EBANDS = -266.12867468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.63968707 eV
energy without entropy = 378.63510017 energy(sigma->0) = 378.63815810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3742188E+03 (-0.3609001E+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 = 1131.76294496
-Hartree energ DENC = -2920.20448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48049749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00566199
eigenvalues EBANDS = -640.34850243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42093441 eV
energy without entropy = 4.41527243 energy(sigma->0) = 4.41904708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008586E+03 (-0.1005317E+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 = 1131.76294496
-Hartree energ DENC = -2920.20448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48049749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01531709
eigenvalues EBANDS = -741.21674364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.43765170 eV
energy without entropy = -96.45296879 energy(sigma->0) = -96.44275740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4479808E+01 (-0.4469331E+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 = 1131.76294496
-Hartree energ DENC = -2920.20448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48049749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02054441
eigenvalues EBANDS = -745.70177920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.91745994 eV
energy without entropy = -100.93800435 energy(sigma->0) = -100.92430807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8776719E-01 (-0.8772957E-01)
number of electron 50.0000031 magnetization
augmentation part 2.7011426 magnetization
Broyden mixing:
rms(total) = 0.22828E+01 rms(broyden)= 0.22820E+01
rms(prec ) = 0.27843E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -2920.20448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48049749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02012716
eigenvalues EBANDS = -745.78912914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00522713 eV
energy without entropy = -101.02535429 energy(sigma->0) = -101.01193619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8662594E+01 (-0.3067512E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1362179 magnetization
Broyden mixing:
rms(total) = 0.11966E+01 rms(broyden)= 0.11962E+01
rms(prec ) = 0.13300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
1.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3022.49369379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26555149
PAW double counting = 3173.11755669 -3111.51736056
entropy T*S EENTRO = 0.02055140
eigenvalues EBANDS = -640.13333469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.34263330 eV
energy without entropy = -92.36318470 energy(sigma->0) = -92.34948377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8900215E+00 (-0.1676541E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0480103 magnetization
Broyden mixing:
rms(total) = 0.48298E+00 rms(broyden)= 0.48291E+00
rms(prec ) = 0.58809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.1099 1.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3049.87333416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.46348353
PAW double counting = 4925.14039029 -4863.67716803
entropy T*S EENTRO = 0.01739869
eigenvalues EBANDS = -613.92147829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45261181 eV
energy without entropy = -91.47001051 energy(sigma->0) = -91.45841138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3864204E+00 (-0.5670977E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0672653 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1828 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3065.96580454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76632252
PAW double counting = 5708.50348814 -5647.05372896
entropy T*S EENTRO = 0.01518219
eigenvalues EBANDS = -598.72974692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06619139 eV
energy without entropy = -91.08137359 energy(sigma->0) = -91.07125213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8498654E-01 (-0.1328580E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0696009 magnetization
Broyden mixing:
rms(total) = 0.42967E-01 rms(broyden)= 0.42945E-01
rms(prec ) = 0.87599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
2.4652 1.0977 1.0977 1.7108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3081.95873309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75846943
PAW double counting = 6009.71272771 -5948.31787173
entropy T*S EENTRO = 0.01494998
eigenvalues EBANDS = -583.58884331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98120485 eV
energy without entropy = -90.99615484 energy(sigma->0) = -90.98618818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1003191E-01 (-0.4922959E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0587295 magnetization
Broyden mixing:
rms(total) = 0.31473E-01 rms(broyden)= 0.31460E-01
rms(prec ) = 0.54422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
2.4669 2.4669 0.9369 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3092.54622534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17307112
PAW double counting = 6026.64973535 -5965.27057732
entropy T*S EENTRO = 0.01521195
eigenvalues EBANDS = -573.39048487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97117294 eV
energy without entropy = -90.98638489 energy(sigma->0) = -90.97624359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4457679E-02 (-0.1292302E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0657738 magnetization
Broyden mixing:
rms(total) = 0.14242E-01 rms(broyden)= 0.14234E-01
rms(prec ) = 0.30255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
2.7858 2.1708 1.6838 0.9353 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3093.57059677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06744213
PAW double counting = 5938.80800611 -5877.38107792
entropy T*S EENTRO = 0.01508472
eigenvalues EBANDS = -572.31258505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97563062 eV
energy without entropy = -90.99071534 energy(sigma->0) = -90.98065886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3114403E-02 (-0.3672521E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0677955 magnetization
Broyden mixing:
rms(total) = 0.14637E-01 rms(broyden)= 0.14636E-01
rms(prec ) = 0.22841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
3.3740 2.6569 1.8236 1.0156 1.0156 1.1345 1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3096.40096042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15135891
PAW double counting = 5953.00281772 -5891.56909099
entropy T*S EENTRO = 0.01504092
eigenvalues EBANDS = -569.57600733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97874503 eV
energy without entropy = -90.99378595 energy(sigma->0) = -90.98375867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3814009E-02 (-0.2711212E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0635359 magnetization
Broyden mixing:
rms(total) = 0.55649E-02 rms(broyden)= 0.55580E-02
rms(prec ) = 0.10103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
4.1600 2.5129 2.2402 1.1176 1.1176 0.9712 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3098.17919070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17910821
PAW double counting = 5958.48199913 -5897.05302589
entropy T*S EENTRO = 0.01512417
eigenvalues EBANDS = -567.82467011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98255903 eV
energy without entropy = -90.99768321 energy(sigma->0) = -90.98760043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2456344E-02 (-0.5751637E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0628443 magnetization
Broyden mixing:
rms(total) = 0.55815E-02 rms(broyden)= 0.55807E-02
rms(prec ) = 0.80887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
5.4753 2.6586 2.3993 1.5414 0.9204 1.0993 1.0993 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3098.97055708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20095317
PAW double counting = 5968.83487269 -5907.40708274
entropy T*S EENTRO = 0.01513539
eigenvalues EBANDS = -567.05643297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98501538 eV
energy without entropy = -91.00015077 energy(sigma->0) = -90.99006051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2819644E-02 (-0.3338570E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0631640 magnetization
Broyden mixing:
rms(total) = 0.34624E-02 rms(broyden)= 0.34619E-02
rms(prec ) = 0.48546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
6.2860 2.7709 2.4049 2.0449 0.9489 0.9489 1.0883 1.0883 1.0655 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3099.19201007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19735611
PAW double counting = 5965.11872999 -5903.69207900
entropy T*S EENTRO = 0.01514609
eigenvalues EBANDS = -566.83307431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98783502 eV
energy without entropy = -91.00298112 energy(sigma->0) = -90.99288372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1177234E-02 (-0.3915093E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0649237 magnetization
Broyden mixing:
rms(total) = 0.27380E-02 rms(broyden)= 0.27358E-02
rms(prec ) = 0.35977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
6.8326 3.3144 2.6241 1.9557 1.5016 1.0966 1.0966 1.1376 1.1376 0.9229
0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3098.96307779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17860001
PAW double counting = 5957.37061165 -5895.94041600
entropy T*S EENTRO = 0.01513166
eigenvalues EBANDS = -567.04795794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98901226 eV
energy without entropy = -91.00414391 energy(sigma->0) = -90.99405614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5790906E-03 (-0.1043467E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0643645 magnetization
Broyden mixing:
rms(total) = 0.10879E-02 rms(broyden)= 0.10871E-02
rms(prec ) = 0.13909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0532
7.2011 3.6655 2.6276 2.3056 1.7644 1.0769 1.0769 1.0942 1.0942 0.9030
0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3099.03036174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18280182
PAW double counting = 5961.49664625 -5900.06786450
entropy T*S EENTRO = 0.01513653
eigenvalues EBANDS = -566.98404587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98959135 eV
energy without entropy = -91.00472788 energy(sigma->0) = -90.99463686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1801158E-03 (-0.2533298E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0642394 magnetization
Broyden mixing:
rms(total) = 0.61356E-03 rms(broyden)= 0.61342E-03
rms(prec ) = 0.78938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0355
7.4027 3.9962 2.5355 2.4560 1.7743 1.1051 1.1051 1.1225 1.1225 1.0315
1.0315 0.9029 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3098.98231428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18042997
PAW double counting = 5961.48146431 -5900.05245874
entropy T*S EENTRO = 0.01513843
eigenvalues EBANDS = -567.03012730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98977146 eV
energy without entropy = -91.00490989 energy(sigma->0) = -90.99481760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5312675E-04 (-0.5688130E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0641699 magnetization
Broyden mixing:
rms(total) = 0.22062E-03 rms(broyden)= 0.22031E-03
rms(prec ) = 0.33142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0853
7.6911 4.5181 2.6151 2.6151 1.7972 1.7972 1.1073 1.1073 1.1407 1.1407
0.9363 0.9363 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3098.98087026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18052038
PAW double counting = 5961.65001190 -5900.22114510
entropy T*S EENTRO = 0.01514254
eigenvalues EBANDS = -567.03158021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98982459 eV
energy without entropy = -91.00496713 energy(sigma->0) = -90.99487210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4720742E-04 (-0.5601510E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0641414 magnetization
Broyden mixing:
rms(total) = 0.23012E-03 rms(broyden)= 0.23005E-03
rms(prec ) = 0.29329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0651
7.8623 4.7913 2.7912 2.6452 1.8966 1.8966 1.0879 1.0879 1.0920 1.0920
1.0479 1.0479 0.9293 0.9293 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3098.98355010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18082904
PAW double counting = 5962.01013499 -5900.58140309
entropy T*S EENTRO = 0.01514341
eigenvalues EBANDS = -567.02912221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98987180 eV
energy without entropy = -91.00501521 energy(sigma->0) = -90.99491960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9751810E-05 (-0.1167395E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0641414 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.76294496
-Hartree energ DENC = -3098.98565092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18102461
PAW double counting = 5962.16325379 -5900.73456639
entropy T*S EENTRO = 0.01514167
eigenvalues EBANDS = -567.02718046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98988155 eV
energy without entropy = -91.00502321 energy(sigma->0) = -90.99492877
--------------------------------------------------------------------------------------------------------
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 -79.6894 2 -79.6390 3 -79.7273 4 -79.7306 5 -93.1399
6 -93.0580 7 -93.1665 8 -93.1358 9 -39.6817 10 -39.6629
11 -39.7043 12 -39.6517 13 -39.7426 14 -39.7563 15 -40.4043
16 -39.6766 17 -39.6415 18 -40.5297
E-fermi : -5.7309 XC(G=0): -2.5672 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3585 2.00000
2 -23.8140 2.00000
3 -23.8012 2.00000
4 -23.2367 2.00000
5 -14.3008 2.00000
6 -13.0682 2.00000
7 -13.0331 2.00000
8 -11.0544 2.00000
9 -10.5130 2.00000
10 -9.9666 2.00000
11 -9.6011 2.00000
12 -9.2889 2.00000
13 -9.1919 2.00000
14 -8.9403 2.00000
15 -8.5600 2.00000
16 -8.4668 2.00000
17 -8.0288 2.00000
18 -7.6384 2.00000
19 -7.5723 2.00000
20 -7.1372 2.00000
21 -6.9470 2.00000
22 -6.7003 2.00000
23 -6.2113 2.00355
24 -6.1731 2.00763
25 -5.8945 1.98908
26 0.1754 0.00000
27 0.3601 0.00000
28 0.4563 0.00000
29 0.6398 0.00000
30 0.8253 0.00000
31 1.3268 0.00000
32 1.4424 0.00000
33 1.5162 0.00000
34 1.5969 0.00000
35 1.7323 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3589 2.00000
2 -23.8144 2.00000
3 -23.8018 2.00000
4 -23.2373 2.00000
5 -14.3010 2.00000
6 -13.0686 2.00000
7 -13.0333 2.00000
8 -11.0550 2.00000
9 -10.5124 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 -0.046 -0.023 0.004 0.058 0.029 -0.005
-16.760 20.565 0.059 0.029 -0.005 -0.074 -0.036 0.006
-0.046 0.059 -10.253 0.010 -0.038 12.665 -0.014 0.051
-0.023 0.029 0.010 -10.252 0.061 -0.014 12.664 -0.081
0.004 -0.005 -0.038 0.061 -10.344 0.051 -0.081 12.787
0.058 -0.074 12.665 -0.014 0.051 -15.565 0.019 -0.069
0.029 -0.036 -0.014 12.664 -0.081 0.019 -15.564 0.109
-0.005 0.006 0.051 -0.081 12.787 -0.069 0.109 -15.729
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.163 0.076 -0.013 0.066 0.031 -0.005
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0.163 0.150 2.275 -0.027 0.077 0.284 -0.015 0.052
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-0.005 -0.003 0.052 -0.083 0.409 0.015 -0.023 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 51.38795 1273.12164 -192.74882 -65.12275 -46.50559 -730.33086
Hartree 773.35000 1714.95343 610.68122 -52.38267 -35.31805 -475.14090
E(xc) -204.94363 -204.26915 -205.12541 -0.09247 -0.11438 -0.64093
Local -1404.97086 -3547.15847 -1004.75697 117.87919 78.97848 1181.48410
n-local 14.40931 14.44114 15.98933 0.45836 0.67628 0.21800
augment 7.69286 6.97495 7.77326 -0.05530 -0.03205 0.78734
Kinetic 753.78334 734.90580 757.69871 -2.17328 1.69135 23.88853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7579688 0.5023976 -2.9556204 -1.4889205 -0.6239457 0.2652783
in kB -2.8165777 0.8049301 -4.7354280 -2.3855146 -0.9996717 0.4250228
external PRESSURE = -2.2490252 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.199E+03 0.694E+02 0.379E+02 -.218E+03 -.787E+02 -.153E+01 0.188E+02 0.937E+01 0.420E-04 -.579E-03 -.529E-04
-.113E+03 -.416E+02 0.171E+03 0.113E+03 0.425E+02 -.190E+03 0.175E+00 -.931E+00 0.190E+02 0.245E-03 -.374E-04 -.404E-03
0.663E+02 0.698E+02 -.193E+03 -.602E+02 -.763E+02 0.212E+03 -.607E+01 0.630E+01 -.184E+02 0.173E-03 -.379E-03 0.854E-03
0.925E+02 -.150E+03 0.114E+00 -.104E+03 0.159E+03 -.694E+01 0.115E+02 -.902E+01 0.664E+01 0.391E-04 0.210E-03 0.370E-03
0.120E+03 0.141E+03 -.115E+02 -.123E+03 -.143E+03 0.113E+02 0.275E+01 0.213E+01 0.205E+00 0.229E-03 0.431E-03 0.500E-03
-.174E+03 0.772E+02 0.393E+02 0.177E+03 -.770E+02 -.392E+02 -.305E+01 -.213E+00 -.104E+00 -.233E-03 -.653E-04 -.494E-04
0.110E+03 -.839E+02 -.143E+03 -.111E+03 0.852E+02 0.145E+03 0.175E+01 -.128E+01 -.221E+01 -.260E-04 -.960E-03 0.583E-03
-.790E+02 -.157E+03 0.561E+02 0.824E+02 0.159E+03 -.576E+02 -.320E+01 -.203E+01 0.161E+01 0.477E-03 -.155E-04 -.341E-03
0.118E+02 0.422E+02 -.281E+02 -.119E+02 -.448E+02 0.300E+02 0.115E+00 0.263E+01 -.185E+01 -.109E-04 -.562E-04 0.545E-04
0.464E+02 0.141E+02 0.275E+02 -.489E+02 -.139E+02 -.295E+02 0.245E+01 -.174E+00 0.199E+01 -.461E-04 -.125E-04 0.554E-05
-.324E+02 0.231E+02 0.398E+02 0.338E+02 -.245E+02 -.424E+02 -.138E+01 0.124E+01 0.267E+01 0.381E-04 -.618E-04 -.907E-04
-.463E+02 0.598E+01 -.298E+02 0.484E+02 -.581E+01 0.324E+02 -.198E+01 -.323E+00 -.245E+01 0.623E-04 0.512E-05 0.790E-04
0.518E+02 -.141E+02 -.113E+02 -.551E+02 0.146E+02 0.111E+02 0.317E+01 -.488E+00 0.179E+00 -.106E-03 -.281E-04 0.920E-04
-.592E+01 -.229E+02 -.494E+02 0.719E+01 0.241E+02 0.522E+02 -.122E+01 -.120E+01 -.272E+01 0.257E-04 0.965E-05 0.125E-03
0.388E+01 -.310E+02 0.276E+02 -.193E+01 0.343E+02 -.318E+02 -.201E+01 -.276E+01 0.394E+01 0.351E-04 0.959E-04 0.427E-05
-.254E+01 -.315E+02 0.446E+02 0.199E+01 0.331E+02 -.474E+02 0.363E+00 -.161E+01 0.281E+01 0.465E-04 0.932E-04 -.114E-03
-.400E+02 -.329E+02 -.193E+02 0.422E+02 0.343E+02 0.211E+02 -.212E+01 -.149E+01 -.177E+01 0.583E-04 0.732E-04 0.329E-04
0.262E+02 -.202E+02 -.501E+01 -.287E+02 0.176E+02 0.918E+01 0.215E+01 0.278E+01 -.394E+01 0.264E-05 0.122E-03 0.331E-04
-----------------------------------------------------------------------------------------------
-.190E+01 -.124E+02 -.149E+02 -.711E-13 0.142E-13 0.906E-13 0.190E+01 0.124E+02 0.149E+02 0.105E-02 -.115E-02 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70540 2.19681 4.85036 -0.042901 -0.060875 0.081836
5.50693 4.63349 4.03447 0.150221 -0.001937 -0.113136
3.30851 3.55079 6.74986 0.004791 -0.161881 0.096049
3.68075 5.87990 5.50255 0.072503 0.038216 -0.186951
3.32332 2.24739 5.74224 -0.032568 -0.050145 0.024415
5.99194 3.12737 4.43468 0.063441 -0.009353 -0.005456
2.98420 5.15861 6.80002 0.055470 -0.011384 -0.126491
5.01522 6.10201 4.55281 0.133920 -0.080599 0.121767
3.26926 1.03290 6.59233 0.006894 -0.032629 -0.008892
2.16674 2.33372 4.80830 -0.012058 -0.015496 -0.010177
6.62253 2.55015 3.22764 0.054444 -0.153475 -0.000928
6.92102 3.26447 5.58473 0.113384 -0.155069 0.091765
1.52084 5.38505 6.71597 -0.074783 0.020228 -0.022120
3.54854 5.71060 8.05561 0.049871 -0.013429 0.057562
3.49027 8.15109 4.20807 -0.063034 0.550706 -0.256178
4.81915 6.84406 3.28800 -0.187622 -0.015328 0.043193
6.02929 6.79720 5.39802 0.054472 -0.079049 -0.015315
3.19694 7.75958 4.76492 -0.346444 0.231497 0.229055
-----------------------------------------------------------------------------------
total drift: -0.006223 0.015233 -0.013726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9898815479 eV
energy without entropy= -91.0050232130 energy(sigma->0) = -90.99492877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.237 2.984 0.005 4.226
3 1.237 2.972 0.005 4.215
4 1.234 2.980 0.005 4.219
5 0.673 0.956 0.303 1.933
6 0.674 0.968 0.313 1.955
7 0.673 0.962 0.310 1.945
8 0.674 0.956 0.307 1.937
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.162 0.001 0.000 0.163
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.159 0.002 0.000 0.160
--------------------------------------------------
tot 9.18 15.76 1.25 26.19
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 153.735
User time (sec): 152.951
System time (sec): 0.784
Elapsed time (sec): 153.887
Maximum memory used (kb): 892548.
Average memory used (kb): N/A
Minor page faults: 164829
Major page faults: 0
Voluntary context switches: 2313