iterations/neb0_image02_iter232_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 07:19:32
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 0.459 0.262 0.491- 6 1.64 5 1.64
2 0.530 0.491 0.367- 6 1.65 8 1.65
3 0.313 0.356 0.700- 5 1.65 7 1.65
4 0.261 0.609 0.604- 18 0.98 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.349 0.428- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.245 0.504 0.731- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.560 0.653 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.344 0.109 0.656- 5 1.49
10 0.207 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.683 0.378 0.536- 6 1.50
13 0.098 0.488 0.746- 7 1.49
14 0.312 0.554 0.854- 7 1.49
15 0.436 0.720 0.311- 8 1.49
16 0.672 0.681 0.262- 8 1.49
17 0.597 0.707 0.492- 8 1.50
18 0.341 0.665 0.595- 4 0.98
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)
0.459137600 0.262234050 0.491033950
0.529645710 0.491384220 0.366740680
0.313103650 0.356463090 0.700330940
0.261291720 0.608580000 0.604127630
0.326670750 0.238959840 0.585494660
0.583185150 0.348523730 0.428448690
0.245281940 0.503690270 0.730567920
0.560209800 0.653136960 0.357226910
0.343765290 0.108759080 0.656070840
0.206817610 0.240209640 0.496730850
0.642224830 0.268444920 0.317730550
0.683353280 0.377957790 0.535579900
0.098366650 0.487831500 0.746457660
0.311950590 0.554414690 0.854125630
0.435520550 0.719997910 0.311410960
0.671581240 0.680533260 0.262171230
0.597342960 0.706818500 0.491750230
0.340636920 0.664578620 0.595058760
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)
0.45913760 0.26223405 0.49103395
0.52964571 0.49138422 0.36674068
0.31310365 0.35646309 0.70033094
0.26129172 0.60858000 0.60412763
0.32667075 0.23895984 0.58549466
0.58318515 0.34852373 0.42844869
0.24528194 0.50369027 0.73056792
0.56020980 0.65313696 0.35722691
0.34376529 0.10875908 0.65607084
0.20681761 0.24020964 0.49673085
0.64222483 0.26844492 0.31773055
0.68335328 0.37795779 0.53557990
0.09836665 0.48783150 0.74645766
0.31195059 0.55441469 0.85412563
0.43552055 0.71999791 0.31141096
0.67158124 0.68053326 0.26217123
0.59734296 0.70681850 0.49175023
0.34063692 0.66457862 0.59505876
position of ions in cartesian coordinates (Angst):
4.59137600 2.62234050 4.91033950
5.29645710 4.91384220 3.66740680
3.13103650 3.56463090 7.00330940
2.61291720 6.08580000 6.04127630
3.26670750 2.38959840 5.85494660
5.83185150 3.48523730 4.28448690
2.45281940 5.03690270 7.30567920
5.60209800 6.53136960 3.57226910
3.43765290 1.08759080 6.56070840
2.06817610 2.40209640 4.96730850
6.42224830 2.68444920 3.17730550
6.83353280 3.77957790 5.35579900
0.98366650 4.87831500 7.46457660
3.11950590 5.54414690 8.54125630
4.35520550 7.19997910 3.11410960
6.71581240 6.80533260 2.62171230
5.97342960 7.06818500 4.91750230
3.40636920 6.64578620 5.95058760
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4067 (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) : 0.3656912E+03 (-0.1429177E+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 = 837.69898060
-Hartree energ DENC = -2633.34435377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76509458
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00020860
eigenvalues EBANDS = -271.15309698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.69123381 eV
energy without entropy = 365.69144241 energy(sigma->0) = 365.69130335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3654148E+03 (-0.3549398E+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 = 837.69898060
-Hartree energ DENC = -2633.34435377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76509458
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00388045
eigenvalues EBANDS = -636.57203314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.27638670 eV
energy without entropy = 0.27250625 energy(sigma->0) = 0.27509322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9591844E+02 (-0.9558853E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2633.34435377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76509458
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236262
eigenvalues EBANDS = -732.50895360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64205158 eV
energy without entropy = -95.66441421 energy(sigma->0) = -95.64950579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4554775E+01 (-0.4544004E+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 = 837.69898060
-Hartree energ DENC = -2633.34435377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76509458
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02747943
eigenvalues EBANDS = -737.06884583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19682701 eV
energy without entropy = -100.22430644 energy(sigma->0) = -100.20598682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9074433E-01 (-0.9071128E-01)
number of electron 50.0000090 magnetization
augmentation part 2.6682785 magnetization
Broyden mixing:
rms(total) = 0.22140E+01 rms(broyden)= 0.22130E+01
rms(prec ) = 0.27260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2633.34435377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76509458
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02717119
eigenvalues EBANDS = -737.15928192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28757134 eV
energy without entropy = -100.31474252 energy(sigma->0) = -100.29662840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8624235E+01 (-0.3092763E+01)
number of electron 50.0000072 magnetization
augmentation part 2.1046636 magnetization
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2736.29676569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53004817
PAW double counting = 3094.86686871 -3033.27366632
entropy T*S EENTRO = 0.02418900
eigenvalues EBANDS = -630.84814197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66333632 eV
energy without entropy = -91.68752532 energy(sigma->0) = -91.67139932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8125554E+00 (-0.1812399E+00)
number of electron 50.0000070 magnetization
augmentation part 2.0176627 magnetization
Broyden mixing:
rms(total) = 0.48415E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
1.1443 1.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2762.22253084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60533725
PAW double counting = 4705.44803854 -4643.95884025
entropy T*S EENTRO = 0.02297197
eigenvalues EBANDS = -606.07988941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85078095 eV
energy without entropy = -90.87375292 energy(sigma->0) = -90.85843828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3802772E+00 (-0.5588482E-01)
number of electron 50.0000071 magnetization
augmentation part 2.0414580 magnetization
Broyden mixing:
rms(total) = 0.16899E+00 rms(broyden)= 0.16898E+00
rms(prec ) = 0.22954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1981 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2776.95640518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83390119
PAW double counting = 5407.49098186 -5345.99968424
entropy T*S EENTRO = 0.02300691
eigenvalues EBANDS = -592.19643610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47050376 eV
energy without entropy = -90.49351067 energy(sigma->0) = -90.47817273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8506652E-01 (-0.1342739E-01)
number of electron 50.0000071 magnetization
augmentation part 2.0445463 magnetization
Broyden mixing:
rms(total) = 0.42890E-01 rms(broyden)= 0.42867E-01
rms(prec ) = 0.84606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.3984 1.1044 1.1044 1.5153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2792.90253911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86940233
PAW double counting = 5714.18776787 -5652.75218431
entropy T*S EENTRO = 0.02290460
eigenvalues EBANDS = -577.14492041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38543724 eV
energy without entropy = -90.40834184 energy(sigma->0) = -90.39307211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4866247E-02 (-0.4775889E-02)
number of electron 50.0000071 magnetization
augmentation part 2.0339743 magnetization
Broyden mixing:
rms(total) = 0.32846E-01 rms(broyden)= 0.32831E-01
rms(prec ) = 0.54833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.2285 2.2285 0.9202 1.1207 1.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2801.51981735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24084501
PAW double counting = 5753.62437332 -5692.20338246
entropy T*S EENTRO = 0.02268184
eigenvalues EBANDS = -568.87940315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38057099 eV
energy without entropy = -90.40325283 energy(sigma->0) = -90.38813161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3737080E-02 (-0.7604035E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0372700 magnetization
Broyden mixing:
rms(total) = 0.11511E-01 rms(broyden)= 0.11507E-01
rms(prec ) = 0.31241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.6453 2.1063 1.0565 1.0565 1.1743 1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2802.05606820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16722416
PAW double counting = 5697.13708427 -5635.68168075
entropy T*S EENTRO = 0.02276653
eigenvalues EBANDS = -568.30776588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38430807 eV
energy without entropy = -90.40707460 energy(sigma->0) = -90.39189692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2740217E-02 (-0.5745462E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0402125 magnetization
Broyden mixing:
rms(total) = 0.12527E-01 rms(broyden)= 0.12520E-01
rms(prec ) = 0.23350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.6579 2.6579 1.1529 1.1529 0.9828 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2804.56000037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24598354
PAW double counting = 5698.87186613 -5637.40652223
entropy T*S EENTRO = 0.02258068
eigenvalues EBANDS = -565.89508784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38704829 eV
energy without entropy = -90.40962897 energy(sigma->0) = -90.39457518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2983588E-02 (-0.1664704E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0386495 magnetization
Broyden mixing:
rms(total) = 0.82961E-02 rms(broyden)= 0.82942E-02
rms(prec ) = 0.14956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
3.3811 2.4719 2.1429 0.9363 1.0782 1.0782 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2805.69805646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24478779
PAW double counting = 5682.31647943 -5620.84700356
entropy T*S EENTRO = 0.02252559
eigenvalues EBANDS = -564.76289646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39003188 eV
energy without entropy = -90.41255747 energy(sigma->0) = -90.39754041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3029560E-02 (-0.1123552E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0374076 magnetization
Broyden mixing:
rms(total) = 0.62450E-02 rms(broyden)= 0.62431E-02
rms(prec ) = 0.94619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
4.2806 2.4771 2.4771 1.1676 1.1676 1.0786 0.8943 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.16074660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28837272
PAW double counting = 5695.57544145 -5634.10619760
entropy T*S EENTRO = 0.02246305
eigenvalues EBANDS = -563.34652625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39306144 eV
energy without entropy = -90.41552449 energy(sigma->0) = -90.40054912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2034554E-02 (-0.3722432E-04)
number of electron 50.0000071 magnetization
augmentation part 2.0368077 magnetization
Broyden mixing:
rms(total) = 0.41276E-02 rms(broyden)= 0.41267E-02
rms(prec ) = 0.61788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8276
5.3982 2.6895 2.3715 1.6384 1.0365 1.0365 1.0993 1.0993 0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.65328695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29719407
PAW double counting = 5694.82823118 -5633.36075561
entropy T*S EENTRO = 0.02241386
eigenvalues EBANDS = -562.86302434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39509599 eV
energy without entropy = -90.41750985 energy(sigma->0) = -90.40256728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1321427E-02 (-0.6785167E-04)
number of electron 50.0000071 magnetization
augmentation part 2.0387409 magnetization
Broyden mixing:
rms(total) = 0.35448E-02 rms(broyden)= 0.35411E-02
rms(prec ) = 0.48546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
5.8485 2.8067 2.5724 1.7362 1.0196 1.0196 1.1361 1.1361 1.0435 0.9766
0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.47346000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27680023
PAW double counting = 5688.35016649 -5626.87855619
entropy T*S EENTRO = 0.02243236
eigenvalues EBANDS = -563.02793211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39641742 eV
energy without entropy = -90.41884978 energy(sigma->0) = -90.40389487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5919218E-03 (-0.1516822E-04)
number of electron 50.0000071 magnetization
augmentation part 2.0382515 magnetization
Broyden mixing:
rms(total) = 0.17316E-02 rms(broyden)= 0.17309E-02
rms(prec ) = 0.22523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7809
6.0488 2.8366 2.3319 1.9477 1.0422 1.0422 1.1395 1.1395 1.0371 1.0371
0.9463 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.57728277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28034681
PAW double counting = 5691.47005263 -5630.00020731
entropy T*S EENTRO = 0.02245594
eigenvalues EBANDS = -562.92650644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39700934 eV
energy without entropy = -90.41946528 energy(sigma->0) = -90.40449465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1616879E-03 (-0.4074983E-05)
number of electron 50.0000071 magnetization
augmentation part 2.0381055 magnetization
Broyden mixing:
rms(total) = 0.74377E-03 rms(broyden)= 0.74297E-03
rms(prec ) = 0.12304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
7.0121 3.4130 2.5807 2.2079 1.0422 1.0422 1.3638 1.0997 1.0997 1.0743
1.0743 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.55059953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27851192
PAW double counting = 5691.66937025 -5630.19949837
entropy T*S EENTRO = 0.02243560
eigenvalues EBANDS = -562.95152270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39717103 eV
energy without entropy = -90.41960663 energy(sigma->0) = -90.40464956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) :-0.2395146E-03 (-0.2811462E-05)
number of electron 50.0000071 magnetization
augmentation part 2.0380006 magnetization
Broyden mixing:
rms(total) = 0.43120E-03 rms(broyden)= 0.43072E-03
rms(prec ) = 0.64484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
7.1549 3.8923 2.5656 2.2523 1.5833 1.0561 1.0561 1.0700 1.0700 1.1144
1.1144 0.9577 0.9095 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.55418676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27842245
PAW double counting = 5693.03401344 -5631.56424008
entropy T*S EENTRO = 0.02241233
eigenvalues EBANDS = -562.94796371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39741054 eV
energy without entropy = -90.41982287 energy(sigma->0) = -90.40488132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5512173E-04 (-0.3814560E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0380070 magnetization
Broyden mixing:
rms(total) = 0.24226E-03 rms(broyden)= 0.24222E-03
rms(prec ) = 0.37971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9521
7.4968 4.1774 2.6123 2.6123 1.7196 1.0798 1.0798 1.1315 1.1315 1.2402
1.1496 1.1496 0.9617 0.9067 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.54097713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27772303
PAW double counting = 5692.82423377 -5631.35428076
entropy T*S EENTRO = 0.02241701
eigenvalues EBANDS = -562.96071336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39746566 eV
energy without entropy = -90.41988267 energy(sigma->0) = -90.40493800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5371245E-04 (-0.8479078E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0380067 magnetization
Broyden mixing:
rms(total) = 0.19379E-03 rms(broyden)= 0.19364E-03
rms(prec ) = 0.24980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9592
7.7472 4.6247 2.7819 2.5622 2.0299 1.4342 1.0795 1.0795 1.0836 1.0836
1.1192 1.1192 0.9408 0.9408 0.9261 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.52881325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27747623
PAW double counting = 5692.51571659 -5631.04569223
entropy T*S EENTRO = 0.02242658
eigenvalues EBANDS = -562.97276509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39751938 eV
energy without entropy = -90.41994595 energy(sigma->0) = -90.40499490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6874255E-05 (-0.1564768E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0380067 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.69898060
-Hartree energ DENC = -2807.53243504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27776296
PAW double counting = 5692.49615842 -5631.02616200
entropy T*S EENTRO = 0.02242582
eigenvalues EBANDS = -562.96940822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39752625 eV
energy without entropy = -90.41995208 energy(sigma->0) = -90.40500153
--------------------------------------------------------------------------------------------------------
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 -79.7261 2 -79.6863 3 -79.5960 4 -79.6494 5 -93.1475
6 -93.1407 7 -92.9372 8 -92.8418 9 -39.6957 10 -39.6659
11 -39.6350 12 -39.6399 13 -39.5121 14 -39.5681 15 -39.8054
16 -39.8246 17 -39.8594 18 -43.9286
E-fermi : -5.8195 XC(G=0): -2.6741 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9952 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
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-16.773 20.582 0.040 0.019 -0.003 -0.050 -0.024 0.004
-0.031 0.040 -10.256 0.026 -0.047 12.669 -0.035 0.063
-0.015 0.019 0.026 -10.270 0.069 -0.035 12.688 -0.092
0.003 -0.003 -0.047 0.069 -10.339 0.063 -0.092 12.781
0.040 -0.050 12.669 -0.035 0.063 -15.571 0.047 -0.085
0.019 -0.024 -0.035 12.688 -0.092 0.047 -15.595 0.124
-0.003 0.004 0.063 -0.092 12.781 -0.085 0.124 -15.720
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.108 0.050 -0.009 0.043 0.020 -0.004
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0.108 0.101 2.277 -0.051 0.095 0.282 -0.035 0.065
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-0.004 -0.002 0.065 -0.095 0.396 0.018 -0.027 0.073
------------------------ 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 -17.83770 857.13529 -1.60067 10.48111 -169.93907 -601.02574
Hartree 729.85452 1303.61150 774.06565 -28.63433 -98.16996 -427.38426
E(xc) -204.07757 -203.42750 -204.24418 0.19593 -0.18307 -0.32538
Local -1290.28436 -2716.35591 -1364.52232 31.05365 259.50921 1013.99660
n-local 16.82935 16.62751 16.21923 0.28583 -0.38905 -0.29536
augment 7.12442 6.54002 8.03022 -0.77817 0.42497 0.55028
Kinetic 747.35154 724.94408 761.11442 -12.85694 8.72236 14.44680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5067585 -3.3919314 -3.4045923 -0.2529297 -0.0246054 -0.0370638
in kB -5.6184490 -5.4344756 -5.4547606 -0.4052382 -0.0394222 -0.0593828
external PRESSURE = -5.5025617 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
-----------------------------------------------------------------------------------------------
-.383E+02 0.157E+03 0.516E+02 0.394E+02 -.170E+03 -.578E+02 -.117E+01 0.128E+02 0.617E+01 0.376E-03 -.557E-03 0.231E-03
-.110E+02 -.412E+02 0.125E+03 -.559E+01 0.370E+02 -.135E+03 0.166E+02 0.415E+01 0.104E+02 0.275E-03 0.607E-05 0.235E-03
0.162E+02 0.716E+02 -.163E+03 -.572E+01 -.771E+02 0.180E+03 -.104E+02 0.535E+01 -.168E+02 0.266E-03 -.428E-03 0.941E-03
0.105E+03 -.146E+03 0.529E+02 -.136E+03 0.144E+03 -.741E+02 0.306E+02 0.221E+01 0.211E+02 -.166E-03 0.595E-03 0.127E-03
0.931E+02 0.145E+03 -.131E+01 -.958E+02 -.147E+03 0.102E+01 0.283E+01 0.252E+01 0.340E+00 -.461E-03 0.226E-03 0.120E-02
-.155E+03 0.623E+02 0.314E+02 0.159E+03 -.631E+02 -.315E+02 -.392E+01 0.778E+00 0.369E-01 0.515E-03 0.122E-03 0.222E-04
0.859E+02 -.493E+02 -.140E+03 -.877E+02 0.510E+02 0.142E+03 0.171E+01 -.169E+01 -.219E+01 0.366E-03 -.689E-03 -.596E-04
-.491E+02 -.141E+03 0.457E+02 0.495E+02 0.144E+03 -.459E+02 -.450E+00 -.321E+01 0.118E+00 0.287E-04 0.212E-03 0.185E-03
0.282E+01 0.452E+02 -.221E+02 -.247E+01 -.479E+02 0.235E+02 -.365E+00 0.276E+01 -.151E+01 -.492E-04 -.118E-03 0.115E-03
0.438E+02 0.168E+02 0.264E+02 -.464E+02 -.168E+02 -.282E+02 0.252E+01 -.324E-01 0.189E+01 -.109E-03 -.530E-04 0.769E-04
-.294E+02 0.284E+02 0.351E+02 0.306E+02 -.301E+02 -.375E+02 -.126E+01 0.171E+01 0.237E+01 0.695E-04 -.117E-03 -.402E-04
-.438E+02 -.893E-01 -.269E+02 0.459E+02 0.647E+00 0.291E+02 -.209E+01 -.602E+00 -.223E+01 0.998E-04 -.227E-04 0.939E-04
0.487E+02 -.528E+00 -.180E+02 -.518E+02 0.182E+00 0.184E+02 0.316E+01 0.322E+00 -.336E+00 -.814E-04 -.480E-04 0.188E-04
-.930E+01 -.195E+02 -.447E+02 0.107E+02 0.205E+02 0.472E+02 -.139E+01 -.104E+01 -.261E+01 0.497E-04 0.175E-04 0.437E-04
0.234E+02 -.294E+02 0.218E+02 -.261E+02 0.308E+02 -.228E+02 0.265E+01 -.140E+01 0.979E+00 -.220E-04 0.149E-03 0.200E-04
-.311E+02 -.186E+02 0.275E+02 0.334E+02 0.191E+02 -.296E+02 -.234E+01 -.581E+00 0.200E+01 0.457E-04 0.106E-03 -.290E-04
-.204E+02 -.283E+02 -.251E+02 0.212E+02 0.294E+02 0.279E+02 -.800E+00 -.111E+01 -.273E+01 -.180E-04 0.105E-03 0.826E-04
-.613E+02 -.708E+02 0.573E+01 0.677E+02 0.754E+02 -.660E+01 -.651E+01 -.480E+01 0.959E+00 -.271E-05 0.831E-04 0.541E-04
-----------------------------------------------------------------------------------------------
-.294E+02 -.182E+02 -.181E+02 0.000E+00 -.568E-13 -.888E-14 0.294E+02 0.182E+02 0.180E+02 0.118E-02 -.411E-03 0.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59138 2.62234 4.91034 -0.057552 -0.018300 0.050832
5.29646 4.91384 3.66741 0.061643 -0.079068 0.029673
3.13104 3.56463 7.00331 0.045619 -0.138924 -0.180803
2.61292 6.08580 6.04128 0.214600 0.276682 -0.098341
3.26671 2.38960 5.85495 0.103295 0.146532 0.049991
5.83185 3.48524 4.28449 0.064349 0.047609 -0.030607
2.45282 5.03690 7.30568 -0.062380 -0.004362 0.144019
5.60210 6.53137 3.57227 -0.070976 -0.064523 -0.023202
3.43765 1.08759 6.56071 -0.018673 0.071693 -0.044263
2.06818 2.40210 4.96731 0.008249 -0.029331 0.037679
6.42225 2.68445 3.17731 -0.031726 0.010718 0.052230
6.83353 3.77958 5.35580 -0.053788 -0.043892 -0.022164
0.98367 4.87831 7.46458 0.023015 -0.023295 0.012349
3.11951 5.54415 8.54126 -0.025444 0.014120 -0.072296
4.35521 7.19998 3.11411 -0.023814 0.040194 -0.031357
6.71581 6.80533 2.62171 0.018088 0.007439 -0.022345
5.97343 7.06818 4.91750 0.000094 0.003837 0.058692
3.40637 6.64579 5.95059 -0.194601 -0.217128 0.089914
-----------------------------------------------------------------------------------
total drift: 0.019795 -0.013753 -0.013218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3975262516 eV
energy without entropy= -90.4199520759 energy(sigma->0) = -90.40500153
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.235 2.970 0.005 4.210
3 1.238 2.967 0.005 4.210
4 1.244 2.945 0.010 4.199
5 0.670 0.950 0.303 1.923
6 0.669 0.955 0.308 1.933
7 0.675 0.961 0.300 1.935
8 0.687 0.981 0.204 1.872
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.349
User time (sec): 159.549
System time (sec): 0.800
Elapsed time (sec): 160.962
Maximum memory used (kb): 892152.
Average memory used (kb): N/A
Minor page faults: 169123
Major page faults: 0
Voluntary context switches: 4546