./iterations/neb0_image05_iter297_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 10:21:46
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 0.467 0.285 0.494- 6 1.64 5 1.64
2 0.616 0.505 0.528- 6 1.64 8 1.65
3 0.242 0.366 0.618- 5 1.64 7 1.64
4 0.190 0.615 0.514- 18 0.96 7 1.65
5 0.325 0.237 0.560- 10 1.47 9 1.50 3 1.64 1 1.64
6 0.617 0.350 0.476- 12 1.49 11 1.50 1 1.64 2 1.64
7 0.228 0.527 0.648- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.579 0.654 0.468- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.349 0.137 0.670- 5 1.50
10 0.244 0.180 0.451- 5 1.47
11 0.649 0.348 0.329- 6 1.50
12 0.715 0.272 0.556- 6 1.49
13 0.118 0.557 0.745- 7 1.50
14 0.361 0.566 0.701- 7 1.48
15 0.551 0.746 0.582- 8 1.49
16 0.459 0.646 0.379- 8 1.50
17 0.695 0.703 0.385- 8 1.50
18 0.206 0.578 0.426- 4 0.96
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)
0.467221560 0.284604410 0.494240820
0.616411790 0.505435160 0.528490620
0.242289160 0.366378300 0.618177960
0.189958870 0.614534460 0.514014930
0.324615140 0.237256630 0.560438170
0.616727730 0.349728380 0.475793630
0.227807270 0.527057740 0.648317410
0.578669240 0.654075700 0.467699210
0.348701140 0.137300480 0.669849250
0.244362240 0.180275630 0.450641380
0.649360960 0.347896330 0.329093620
0.715493420 0.272277330 0.556464510
0.117571870 0.556716560 0.745007420
0.360720420 0.565547070 0.700514390
0.550775140 0.745770220 0.581806450
0.458593950 0.646442170 0.378952450
0.694560070 0.702811580 0.385326850
0.206246100 0.578410040 0.426229190
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)
0.46722156 0.28460441 0.49424082
0.61641179 0.50543516 0.52849062
0.24228916 0.36637830 0.61817796
0.18995887 0.61453446 0.51401493
0.32461514 0.23725663 0.56043817
0.61672773 0.34972838 0.47579363
0.22780727 0.52705774 0.64831741
0.57866924 0.65407570 0.46769921
0.34870114 0.13730048 0.66984925
0.24436224 0.18027563 0.45064138
0.64936096 0.34789633 0.32909362
0.71549342 0.27227733 0.55646451
0.11757187 0.55671656 0.74500742
0.36072042 0.56554707 0.70051439
0.55077514 0.74577022 0.58180645
0.45859395 0.64644217 0.37895245
0.69456007 0.70281158 0.38532685
0.20624610 0.57841004 0.42622919
position of ions in cartesian coordinates (Angst):
4.67221560 2.84604410 4.94240820
6.16411790 5.05435160 5.28490620
2.42289160 3.66378300 6.18177960
1.89958870 6.14534460 5.14014930
3.24615140 2.37256630 5.60438170
6.16727730 3.49728380 4.75793630
2.27807270 5.27057740 6.48317410
5.78669240 6.54075700 4.67699210
3.48701140 1.37300480 6.69849250
2.44362240 1.80275630 4.50641380
6.49360960 3.47896330 3.29093620
7.15493420 2.72277330 5.56464510
1.17571870 5.56716560 7.45007420
3.60720420 5.65547070 7.00514390
5.50775140 7.45770220 5.81806450
4.58593950 6.46442170 3.78952450
6.94560070 7.02811580 3.85326850
2.06246100 5.78410040 4.26229190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (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) : 0.3682894E+03 (-0.1431232E+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 = 908.10288846
-Hartree energ DENC = -2702.20002423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90684911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02371513
eigenvalues EBANDS = -270.22141111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.28940510 eV
energy without entropy = 368.31312023 energy(sigma->0) = 368.29731014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3634449E+03 (-0.3496411E+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 = 908.10288846
-Hartree energ DENC = -2702.20002423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90684911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00318745
eigenvalues EBANDS = -633.69318493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.84453385 eV
energy without entropy = 4.84134640 energy(sigma->0) = 4.84347137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1001097E+03 (-0.9976392E+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 = 908.10288846
-Hartree energ DENC = -2702.20002423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90684911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02392838
eigenvalues EBANDS = -733.82365334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26519362 eV
energy without entropy = -95.28912200 energy(sigma->0) = -95.27316975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4864485E+01 (-0.4852314E+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 = 908.10288846
-Hartree energ DENC = -2702.20002423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90684911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02662061
eigenvalues EBANDS = -738.69083067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12967872 eV
energy without entropy = -100.15629933 energy(sigma->0) = -100.13855226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9700648E-01 (-0.9696537E-01)
number of electron 49.9999889 magnetization
augmentation part 2.6783661 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2702.20002423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90684911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02632161
eigenvalues EBANDS = -738.78753816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22668521 eV
energy without entropy = -100.25300682 energy(sigma->0) = -100.23545908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8664452E+01 (-0.3118281E+01)
number of electron 49.9999907 magnetization
augmentation part 2.1138649 magnetization
Broyden mixing:
rms(total) = 0.11737E+01 rms(broyden)= 0.11733E+01
rms(prec ) = 0.13076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2805.34666766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67053141
PAW double counting = 3105.02754197 -3043.44706981
entropy T*S EENTRO = 0.02507076
eigenvalues EBANDS = -632.22967941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56223309 eV
energy without entropy = -91.58730385 energy(sigma->0) = -91.57059001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8167330E+00 (-0.1792078E+00)
number of electron 49.9999909 magnetization
augmentation part 2.0294672 magnetization
Broyden mixing:
rms(total) = 0.48358E+00 rms(broyden)= 0.48349E+00
rms(prec ) = 0.59142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
1.1221 1.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2831.17774244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73193206
PAW double counting = 4725.50206055 -4664.03222099
entropy T*S EENTRO = 0.02494677
eigenvalues EBANDS = -607.53251567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74550006 eV
energy without entropy = -90.77044683 energy(sigma->0) = -90.75381565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3799138E+00 (-0.5175605E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0483797 magnetization
Broyden mixing:
rms(total) = 0.17835E+00 rms(broyden)= 0.17832E+00
rms(prec ) = 0.24158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
2.1555 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2846.40238273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96765793
PAW double counting = 5429.36479588 -5367.90460936
entropy T*S EENTRO = 0.02573503
eigenvalues EBANDS = -593.15482270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36558629 eV
energy without entropy = -90.39132132 energy(sigma->0) = -90.37416463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8675418E-01 (-0.1366740E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0567674 magnetization
Broyden mixing:
rms(total) = 0.56527E-01 rms(broyden)= 0.56412E-01
rms(prec ) = 0.10638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.2712 1.1201 1.1201 0.7844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2861.05699706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92305668
PAW double counting = 5744.96351518 -5683.55334724
entropy T*S EENTRO = 0.02562522
eigenvalues EBANDS = -579.31872455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27883211 eV
energy without entropy = -90.30445733 energy(sigma->0) = -90.28737385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1189775E-01 (-0.2518154E-02)
number of electron 49.9999908 magnetization
augmentation part 2.0499645 magnetization
Broyden mixing:
rms(total) = 0.32997E-01 rms(broyden)= 0.32946E-01
rms(prec ) = 0.68994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.2403 1.8256 1.0648 1.0648 0.6801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2866.47748890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18150829
PAW double counting = 5782.83747771 -5721.44535954
entropy T*S EENTRO = 0.02488906
eigenvalues EBANDS = -574.12600064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26693436 eV
energy without entropy = -90.29182343 energy(sigma->0) = -90.27523072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7843943E-03 (-0.1688886E-02)
number of electron 49.9999908 magnetization
augmentation part 2.0436416 magnetization
Broyden mixing:
rms(total) = 0.21773E-01 rms(broyden)= 0.21766E-01
rms(prec ) = 0.44475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
2.4246 2.4246 1.1319 1.1319 0.9047 0.6758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2872.00706461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35573324
PAW double counting = 5763.04346773 -5701.64178682
entropy T*S EENTRO = 0.02469877
eigenvalues EBANDS = -568.78080672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26771876 eV
energy without entropy = -90.29241753 energy(sigma->0) = -90.27595168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3253206E-02 (-0.5163947E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0479230 magnetization
Broyden mixing:
rms(total) = 0.11309E-01 rms(broyden)= 0.11302E-01
rms(prec ) = 0.26638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
2.5259 2.5259 1.1811 1.1811 1.0214 0.7703 0.7010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2874.02823154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36425597
PAW double counting = 5720.24435004 -5658.81315055
entropy T*S EENTRO = 0.02469008
eigenvalues EBANDS = -566.80092561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27097196 eV
energy without entropy = -90.29566204 energy(sigma->0) = -90.27920199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2692368E-02 (-0.1558158E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0488920 magnetization
Broyden mixing:
rms(total) = 0.10761E-01 rms(broyden)= 0.10756E-01
rms(prec ) = 0.20476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
3.0185 2.4563 1.4926 1.1390 1.1390 0.9947 0.7381 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2875.59079098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39996995
PAW double counting = 5715.83419173 -5654.39745930
entropy T*S EENTRO = 0.02476873
eigenvalues EBANDS = -565.28238412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27366433 eV
energy without entropy = -90.29843306 energy(sigma->0) = -90.28192057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 734
total energy-change (2. order) :-0.3556745E-02 (-0.1758769E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0467927 magnetization
Broyden mixing:
rms(total) = 0.50047E-02 rms(broyden)= 0.49950E-02
rms(prec ) = 0.11219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
4.0364 2.5350 2.1189 1.1237 1.1237 0.8981 0.8981 0.7629 0.7629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2877.36311996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43935129
PAW double counting = 5721.63078086 -5660.19579673
entropy T*S EENTRO = 0.02471947
eigenvalues EBANDS = -563.55119566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27722107 eV
energy without entropy = -90.30194054 energy(sigma->0) = -90.28546090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2812920E-02 (-0.5701652E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0464597 magnetization
Broyden mixing:
rms(total) = 0.41663E-02 rms(broyden)= 0.41642E-02
rms(prec ) = 0.72461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
4.6904 2.4763 2.4763 1.0407 1.0407 1.1642 1.1642 1.0129 0.7246 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2878.04267048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44004640
PAW double counting = 5721.77061074 -5660.33382276
entropy T*S EENTRO = 0.02474748
eigenvalues EBANDS = -562.87698503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28003399 eV
energy without entropy = -90.30478148 energy(sigma->0) = -90.28828316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2804818E-02 (-0.5796202E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0473565 magnetization
Broyden mixing:
rms(total) = 0.23833E-02 rms(broyden)= 0.23806E-02
rms(prec ) = 0.40867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
6.1348 2.7854 2.2232 1.9396 1.0262 1.0262 1.0956 1.0956 0.9368 0.7230
0.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2878.24483315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43467310
PAW double counting = 5722.44070426 -5661.00438920
entropy T*S EENTRO = 0.02472323
eigenvalues EBANDS = -562.67175669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28283881 eV
energy without entropy = -90.30756204 energy(sigma->0) = -90.29107989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9420398E-03 (-0.1156039E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0474607 magnetization
Broyden mixing:
rms(total) = 0.20190E-02 rms(broyden)= 0.20180E-02
rms(prec ) = 0.30046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
6.3550 2.9251 2.4469 1.8858 1.2363 1.2363 1.0840 1.0840 1.0573 0.9358
0.7235 0.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2878.17809809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42519343
PAW double counting = 5720.32471864 -5658.88812485
entropy T*S EENTRO = 0.02473609
eigenvalues EBANDS = -562.73024573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28378085 eV
energy without entropy = -90.30851694 energy(sigma->0) = -90.29202622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.6297157E-03 (-0.1227840E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0474272 magnetization
Broyden mixing:
rms(total) = 0.81529E-03 rms(broyden)= 0.81377E-03
rms(prec ) = 0.13023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
7.0817 3.5231 2.5446 1.9549 1.6328 1.0753 1.0753 1.1625 1.1625 0.9070
0.9070 0.7238 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2878.20242851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42472581
PAW double counting = 5722.91194955 -5661.47501380
entropy T*S EENTRO = 0.02473767
eigenvalues EBANDS = -562.70642095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28441057 eV
energy without entropy = -90.30914824 energy(sigma->0) = -90.29265646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2266835E-03 (-0.3333879E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0472441 magnetization
Broyden mixing:
rms(total) = 0.80273E-03 rms(broyden)= 0.80246E-03
rms(prec ) = 0.10555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
7.4207 3.8140 2.4862 2.4862 1.5764 1.0942 1.0942 1.1296 1.1296 1.0075
1.0075 0.8942 0.7229 0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2878.21152626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42541673
PAW double counting = 5723.41827070 -5661.98182279
entropy T*S EENTRO = 0.02473508
eigenvalues EBANDS = -562.69775037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28463725 eV
energy without entropy = -90.30937233 energy(sigma->0) = -90.29288228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.7985255E-04 (-0.7802170E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0471806 magnetization
Broyden mixing:
rms(total) = 0.40876E-03 rms(broyden)= 0.40865E-03
rms(prec ) = 0.56983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.7519 4.3465 2.5114 2.5114 1.6602 1.6602 1.1248 1.1248 1.1835 1.1835
0.7235 0.7235 0.9813 0.9813 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2878.19649678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42463400
PAW double counting = 5722.67858562 -5661.24200281
entropy T*S EENTRO = 0.02473341
eigenvalues EBANDS = -562.71221021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28471710 eV
energy without entropy = -90.30945052 energy(sigma->0) = -90.29296157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.4663269E-04 (-0.1563846E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0472040 magnetization
Broyden mixing:
rms(total) = 0.43215E-03 rms(broyden)= 0.43167E-03
rms(prec ) = 0.55374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9729
7.8813 4.6827 2.6864 2.6864 2.2056 1.1813 1.1813 1.4448 1.1217 1.1217
1.0716 1.0716 0.7237 0.7237 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2878.19202805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42478646
PAW double counting = 5722.23909557 -5660.80246361
entropy T*S EENTRO = 0.02473212
eigenvalues EBANDS = -562.71692589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28476374 eV
energy without entropy = -90.30949586 energy(sigma->0) = -90.29300778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8042882E-05 (-0.2201325E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0472040 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.10288846
-Hartree energ DENC = -2878.19521395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42502163
PAW double counting = 5722.21859376 -5660.78196337
entropy T*S EENTRO = 0.02473392
eigenvalues EBANDS = -562.71398342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28477178 eV
energy without entropy = -90.30950570 energy(sigma->0) = -90.29301642
--------------------------------------------------------------------------------------------------------
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 -79.6842 2 -79.6150 3 -79.7282 4 -79.6169 5 -93.1542
6 -93.1281 7 -93.0011 8 -92.7122 9 -39.6711 10 -39.6441
11 -39.5685 12 -39.6662 13 -39.6280 14 -39.5572 15 -39.7072
16 -39.6991 17 -39.5642 18 -44.0744
E-fermi : -5.7484 XC(G=0): -2.6391 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2583 2.00000
2 -24.0030 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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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
13.683 -16.766 -0.009 -0.024 -0.004 0.011 0.030 0.005
-16.766 20.573 0.011 0.030 0.005 -0.014 -0.038 -0.006
-0.009 0.011 -10.243 0.014 -0.054 12.652 -0.018 0.072
-0.024 0.030 0.014 -10.231 0.043 -0.018 12.636 -0.058
-0.004 0.005 -0.054 0.043 -10.362 0.072 -0.058 12.810
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0.030 -0.038 -0.018 12.636 -0.058 0.025 -15.525 0.077
0.005 -0.006 0.072 -0.058 12.810 -0.097 0.077 -15.759
total augmentation occupancy for first ion, spin component: 1
3.024 0.582 0.032 0.080 0.011 0.013 0.032 0.005
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0.005 0.002 0.075 -0.057 0.441 0.022 -0.016 0.086
------------------------ 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 760.92077 884.35604 -737.17589 -59.62529 -36.63917 -296.45693
Hartree 1437.45872 1341.38984 99.34400 -25.84694 -36.02551 -205.22189
E(xc) -204.25961 -203.59999 -204.28723 -0.05964 0.07342 -0.26316
Local -2787.66968 -2783.74661 59.75188 80.71544 79.07241 492.23427
n-local 16.04658 15.73471 17.06267 -1.19237 -0.28339 0.53416
augment 8.02189 6.87934 6.96108 0.36143 -0.38467 0.37831
Kinetic 758.62850 729.01783 747.75804 6.23784 -5.31941 9.29821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3197669 -2.4357922 -3.0523858 0.5904851 0.4936735 0.5029561
in kB -5.3188553 -3.9025711 -4.8904634 0.9460618 0.7909525 0.8058249
external PRESSURE = -4.7039633 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.132E+03 0.773E+02 0.325E+02 -.135E+03 -.871E+02 0.164E+01 0.342E+01 0.983E+01 -.265E-03 -.508E-03 -.557E-03
-.124E+03 -.645E+02 -.745E+02 0.131E+03 0.658E+02 0.967E+02 -.745E+01 -.147E+01 -.222E+02 -.316E-03 -.200E-04 -.494E-03
0.130E+03 0.789E+02 -.961E+02 -.143E+03 -.846E+02 0.101E+03 0.128E+02 0.564E+01 -.529E+01 0.537E-04 -.199E-03 0.394E-03
0.109E+03 -.169E+03 0.677E+02 -.124E+03 0.201E+03 -.570E+02 0.149E+02 -.325E+02 -.106E+02 -.192E-03 0.453E-03 0.780E-03
0.577E+02 0.168E+03 -.143E+02 -.593E+02 -.171E+03 0.134E+02 0.184E+01 0.316E+01 0.903E+00 0.869E-03 0.196E-03 -.236E-03
-.139E+03 0.862E+02 0.605E+02 0.142E+03 -.871E+02 -.619E+02 -.291E+01 0.836E+00 0.132E+01 -.997E-03 -.147E-02 -.320E-03
0.376E+02 -.743E+02 -.143E+03 -.360E+02 0.762E+02 0.144E+03 -.159E+01 -.187E+01 -.183E+01 0.307E-04 -.460E-05 -.225E-04
-.189E+02 -.146E+03 0.539E+02 0.184E+02 0.149E+03 -.553E+02 0.736E+00 -.232E+01 0.126E+01 -.470E-03 0.102E-02 -.467E-03
-.803E+00 0.392E+02 -.342E+02 0.127E+01 -.411E+02 0.363E+02 -.492E+00 0.209E+01 -.225E+01 0.532E-04 -.452E-04 0.610E-04
0.288E+02 0.316E+02 0.332E+02 -.308E+02 -.331E+02 -.357E+02 0.177E+01 0.125E+01 0.243E+01 0.135E-03 0.628E-06 -.238E-04
-.212E+02 0.103E+02 0.491E+02 0.218E+02 -.104E+02 -.519E+02 -.668E+00 0.460E-01 0.301E+01 -.695E-04 -.681E-04 -.109E-03
-.371E+02 0.293E+02 -.186E+02 0.391E+02 -.309E+02 0.202E+02 -.210E+01 0.164E+01 -.171E+01 -.430E-04 -.304E-04 0.441E-04
0.320E+02 -.138E+02 -.400E+02 -.342E+02 0.143E+02 0.420E+02 0.234E+01 -.660E+00 -.201E+01 0.310E-06 -.465E-05 0.558E-04
-.235E+02 -.229E+02 -.382E+02 0.265E+02 0.239E+02 0.395E+02 -.289E+01 -.789E+00 -.112E+01 0.189E-04 0.148E-04 0.102E-03
-.238E+01 -.357E+02 -.250E+02 0.182E+01 0.376E+02 0.273E+02 0.602E+00 -.192E+01 -.241E+01 -.110E-03 0.880E-04 0.201E-04
0.165E+02 -.185E+02 0.360E+02 -.190E+02 0.183E+02 -.378E+02 0.244E+01 0.109E+00 0.181E+01 -.276E-04 0.625E-04 -.569E-04
-.282E+02 -.245E+02 0.262E+02 0.304E+02 0.255E+02 -.277E+02 -.235E+01 -.971E+00 0.167E+01 -.758E-04 0.271E-04 -.873E-04
0.782E+00 0.156E+02 0.988E+02 0.677E+00 -.187E+02 -.107E+03 -.132E+01 0.300E+01 0.786E+01 -.225E-04 0.882E-04 0.230E-03
-----------------------------------------------------------------------------------------------
-.172E+02 0.213E+02 0.193E+02 -.115E-12 0.711E-13 -.711E-13 0.172E+02 -.213E+02 -.193E+02 -.143E-02 -.405E-03 -.687E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67222 2.84604 4.94241 0.061172 -0.075686 0.068144
6.16412 5.05435 5.28491 0.044623 -0.191581 0.069314
2.42289 3.66378 6.18178 -0.289910 -0.098274 0.111373
1.89959 6.14534 5.14015 -0.209893 0.082763 0.159679
3.24615 2.37257 5.60438 0.246526 -0.006439 -0.028988
6.16728 3.49728 4.75794 -0.075659 -0.087234 -0.131319
2.27807 5.27058 6.48317 -0.026021 0.004071 0.076926
5.78669 6.54076 4.67699 0.180968 0.238120 -0.171252
3.48701 1.37300 6.69849 -0.023145 0.227416 -0.114275
2.44362 1.80276 4.50641 -0.137559 -0.161371 -0.123442
6.49361 3.47896 3.29094 -0.039508 -0.043519 0.210930
7.15493 2.72277 5.56465 -0.079269 0.083087 -0.036564
1.17572 5.56717 7.45007 0.157745 -0.170776 -0.057716
3.60720 5.65547 7.00514 0.150869 0.254621 0.153174
5.50775 7.45770 5.81806 0.042720 -0.002151 -0.051790
4.58594 6.46442 3.78952 -0.006948 -0.017302 0.009165
6.94560 7.02812 3.85327 -0.139851 0.033516 0.124185
2.06246 5.78410 4.26229 0.143139 -0.069262 -0.267543
-----------------------------------------------------------------------------------
total drift: -0.000992 0.029289 0.002771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2847717794 eV
energy without entropy= -90.3095057000 energy(sigma->0) = -90.29301642
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.984 0.004 4.219
2 1.238 2.966 0.006 4.210
3 1.233 2.982 0.005 4.220
4 1.243 2.957 0.010 4.210
5 0.670 0.954 0.311 1.934
6 0.670 0.952 0.306 1.927
7 0.675 0.961 0.306 1.942
8 0.689 0.977 0.202 1.868
9 0.150 0.001 0.000 0.151
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.297
User time (sec): 156.409
System time (sec): 0.888
Elapsed time (sec): 157.502
Maximum memory used (kb): 887896.
Average memory used (kb): N/A
Minor page faults: 152874
Major page faults: 0
Voluntary context switches: 2533