./iterations/neb0_image09_iter74_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:55:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.213 0.495- 5 1.64 6 1.65
2 0.560 0.452 0.402- 6 1.64 8 1.64
3 0.329 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.585 0.538- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.878 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472224860 0.213157060 0.494923140
0.559706090 0.451519240 0.401964040
0.328684130 0.355128910 0.675051880
0.368096470 0.584897000 0.538488390
0.336201360 0.216268950 0.586400840
0.603159580 0.299287760 0.444932520
0.296825120 0.516090050 0.669157720
0.506983320 0.599320860 0.450807120
0.339930110 0.102343980 0.681279400
0.218480870 0.209146850 0.495806720
0.658955730 0.232318010 0.324862980
0.701733810 0.306073860 0.556576540
0.150341690 0.538119660 0.655652710
0.351300110 0.576393470 0.793934060
0.323473230 0.878111170 0.413794500
0.475763440 0.678509530 0.329714700
0.611075100 0.663645920 0.535944910
0.307151160 0.852185650 0.481765800
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)
0.47222486 0.21315706 0.49492314
0.55970609 0.45151924 0.40196404
0.32868413 0.35512891 0.67505188
0.36809647 0.58489700 0.53848839
0.33620136 0.21626895 0.58640084
0.60315958 0.29928776 0.44493252
0.29682512 0.51609005 0.66915772
0.50698332 0.59932086 0.45080712
0.33993011 0.10234398 0.68127940
0.21848087 0.20914685 0.49580672
0.65895573 0.23231801 0.32486298
0.70173381 0.30607386 0.55657654
0.15034169 0.53811966 0.65565271
0.35130011 0.57639347 0.79393406
0.32347323 0.87811117 0.41379450
0.47576344 0.67850953 0.32971470
0.61107510 0.66364592 0.53594491
0.30715116 0.85218565 0.48176580
position of ions in cartesian coordinates (Angst):
4.72224860 2.13157060 4.94923140
5.59706090 4.51519240 4.01964040
3.28684130 3.55128910 6.75051880
3.68096470 5.84897000 5.38488390
3.36201360 2.16268950 5.86400840
6.03159580 2.99287760 4.44932520
2.96825120 5.16090050 6.69157720
5.06983320 5.99320860 4.50807120
3.39930110 1.02343980 6.81279400
2.18480870 2.09146850 4.95806720
6.58955730 2.32318010 3.24862980
7.01733810 3.06073860 5.56576540
1.50341690 5.38119660 6.55652710
3.51300110 5.76393470 7.93934060
3.23473230 8.78111170 4.13794500
4.75763440 6.78509530 3.29714700
6.11075100 6.63645920 5.35944910
3.07151160 8.52185650 4.81765800
--------------------------------------------------------------------------------------------------------
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 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) : 0.3749603E+03 (-0.1428310E+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 = 1081.58310598
-Hartree energ DENC = -2872.52496534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10830768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01756905
eigenvalues EBANDS = -266.94858204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.96025332 eV
energy without entropy = 374.94268427 energy(sigma->0) = 374.95439697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723854E+03 (-0.3600152E+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 = 1081.58310598
-Hartree energ DENC = -2872.52496534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10830768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00543093
eigenvalues EBANDS = -639.32183719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.57486005 eV
energy without entropy = 2.56942912 energy(sigma->0) = 2.57304974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9945729E+02 (-0.9911973E+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 = 1081.58310598
-Hartree energ DENC = -2872.52496534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10830768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01459268
eigenvalues EBANDS = -738.78828978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.88243079 eV
energy without entropy = -96.89702347 energy(sigma->0) = -96.88729502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4380638E+01 (-0.4371644E+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 = 1081.58310598
-Hartree energ DENC = -2872.52496534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10830768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01879171
eigenvalues EBANDS = -743.17312644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26306842 eV
energy without entropy = -101.28186013 energy(sigma->0) = -101.26933233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8564004E-01 (-0.8560379E-01)
number of electron 49.9999977 magnetization
augmentation part 2.7002497 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22722E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -2872.52496534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10830768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01844429
eigenvalues EBANDS = -743.25841906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34870846 eV
energy without entropy = -101.36715275 energy(sigma->0) = -101.35485656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8675353E+01 (-0.3089526E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1320473 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -2974.62640653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94456948
PAW double counting = 3159.95979175 -3098.35325076
entropy T*S EENTRO = 0.01742801
eigenvalues EBANDS = -637.83374508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67335595 eV
energy without entropy = -92.69078396 energy(sigma->0) = -92.67916529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8727198E+00 (-0.1727126E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0456809 magnetization
Broyden mixing:
rms(total) = 0.47996E+00 rms(broyden)= 0.47989E+00
rms(prec ) = 0.58411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1134 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3001.23389789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13351279
PAW double counting = 4883.17070117 -4821.69176024
entropy T*S EENTRO = 0.01557990
eigenvalues EBANDS = -612.41302903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80063611 eV
energy without entropy = -91.81621602 energy(sigma->0) = -91.80582942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3784548E+00 (-0.5441971E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0647055 magnetization
Broyden mixing:
rms(total) = 0.16287E+00 rms(broyden)= 0.16285E+00
rms(prec ) = 0.22237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1958 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3016.94980639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43762525
PAW double counting = 5655.37466763 -5593.90774388
entropy T*S EENTRO = 0.01438502
eigenvalues EBANDS = -597.60956614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42218133 eV
energy without entropy = -91.43656635 energy(sigma->0) = -91.42697633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8269769E-01 (-0.1315658E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0669105 magnetization
Broyden mixing:
rms(total) = 0.42453E-01 rms(broyden)= 0.42431E-01
rms(prec ) = 0.86092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5896
2.4496 1.0971 1.0971 1.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3032.77791106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44145680
PAW double counting = 5958.86821929 -5897.45408494
entropy T*S EENTRO = 0.01437403
eigenvalues EBANDS = -582.64979493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33948364 eV
energy without entropy = -91.35385767 energy(sigma->0) = -91.34427498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8900994E-02 (-0.4673519E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0561229 magnetization
Broyden mixing:
rms(total) = 0.30571E-01 rms(broyden)= 0.30559E-01
rms(prec ) = 0.53541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
2.4860 2.4860 0.9540 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3042.92317019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83595781
PAW double counting = 5971.06477583 -5909.66556088
entropy T*S EENTRO = 0.01474131
eigenvalues EBANDS = -572.87558370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33058264 eV
energy without entropy = -91.34532395 energy(sigma->0) = -91.33549641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4581089E-02 (-0.1376454E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0638226 magnetization
Broyden mixing:
rms(total) = 0.14812E-01 rms(broyden)= 0.14803E-01
rms(prec ) = 0.30307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
2.7999 1.9363 1.9363 0.9502 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3043.98828053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73219483
PAW double counting = 5888.13880361 -5826.69059397
entropy T*S EENTRO = 0.01466035
eigenvalues EBANDS = -571.76020520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33516373 eV
energy without entropy = -91.34982408 energy(sigma->0) = -91.34005051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2862537E-02 (-0.2989316E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0642086 magnetization
Broyden mixing:
rms(total) = 0.11830E-01 rms(broyden)= 0.11829E-01
rms(prec ) = 0.20015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7852
3.6413 2.5475 2.0219 0.9930 0.9930 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3047.02853507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83237400
PAW double counting = 5905.63191127 -5844.18146115
entropy T*S EENTRO = 0.01461805
eigenvalues EBANDS = -568.82519055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33802627 eV
energy without entropy = -91.35264432 energy(sigma->0) = -91.34289895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3847854E-02 (-0.1885701E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0610934 magnetization
Broyden mixing:
rms(total) = 0.44124E-02 rms(broyden)= 0.44077E-02
rms(prec ) = 0.88332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8682
4.4356 2.5460 2.2000 1.4703 0.9670 1.0202 1.1534 1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3048.77781472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85566752
PAW double counting = 5909.74429309 -5848.29635600
entropy T*S EENTRO = 0.01466921
eigenvalues EBANDS = -567.10059040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34187412 eV
energy without entropy = -91.35654333 energy(sigma->0) = -91.34676386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3412179E-02 (-0.5588016E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0611442 magnetization
Broyden mixing:
rms(total) = 0.31613E-02 rms(broyden)= 0.31597E-02
rms(prec ) = 0.52769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
5.5814 2.6698 2.3870 1.5859 0.9223 1.0864 1.0864 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.31720230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85825277
PAW double counting = 5914.48979140 -5853.04174997
entropy T*S EENTRO = 0.01469748
eigenvalues EBANDS = -566.56733285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34528630 eV
energy without entropy = -91.35998378 energy(sigma->0) = -91.35018546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1549657E-02 (-0.1531243E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0605966 magnetization
Broyden mixing:
rms(total) = 0.34273E-02 rms(broyden)= 0.34269E-02
rms(prec ) = 0.47277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
6.0767 2.7213 2.2216 2.0000 1.2344 1.2344 0.9591 0.9591 1.1466 1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.54765192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86369579
PAW double counting = 5915.82196846 -5854.37602912
entropy T*S EENTRO = 0.01468012
eigenvalues EBANDS = -566.34175647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34683596 eV
energy without entropy = -91.36151608 energy(sigma->0) = -91.35172933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1258909E-02 (-0.3387424E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0618219 magnetization
Broyden mixing:
rms(total) = 0.20080E-02 rms(broyden)= 0.20057E-02
rms(prec ) = 0.27595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
6.8593 3.1963 2.5106 1.9985 1.1406 0.9641 0.9641 1.1486 1.1486 1.0590
1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.34627987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84724634
PAW double counting = 5907.27811743 -5845.82895410
entropy T*S EENTRO = 0.01464417
eigenvalues EBANDS = -566.53112602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34809487 eV
energy without entropy = -91.36273903 energy(sigma->0) = -91.35297626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2623334E-03 (-0.4263416E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0617419 magnetization
Broyden mixing:
rms(total) = 0.13203E-02 rms(broyden)= 0.13201E-02
rms(prec ) = 0.17321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9579
7.0148 3.2884 2.5278 2.1184 1.1273 1.1273 1.3595 1.1415 1.1415 0.9362
0.9362 0.7760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.37760252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84883312
PAW double counting = 5909.29002237 -5847.84166630
entropy T*S EENTRO = 0.01466312
eigenvalues EBANDS = -566.50086418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34835720 eV
energy without entropy = -91.36302032 energy(sigma->0) = -91.35324491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2191387E-03 (-0.4450085E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0617217 magnetization
Broyden mixing:
rms(total) = 0.11449E-02 rms(broyden)= 0.11443E-02
rms(prec ) = 0.14469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0124
7.3160 4.0307 2.5456 2.4196 1.8120 1.1252 1.1252 1.0510 1.0510 0.9077
0.9077 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.34586386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84737803
PAW double counting = 5909.19061910 -5847.74207784
entropy T*S EENTRO = 0.01467249
eigenvalues EBANDS = -566.53156144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34857634 eV
energy without entropy = -91.36324883 energy(sigma->0) = -91.35346717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1169197E-03 (-0.1140717E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0615774 magnetization
Broyden mixing:
rms(total) = 0.54368E-03 rms(broyden)= 0.54355E-03
rms(prec ) = 0.69883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0106
7.6109 4.2895 2.7066 2.3801 1.9224 1.0270 1.0270 1.1504 1.1504 1.0574
1.0574 0.9393 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.34870693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84807853
PAW double counting = 5909.89893364 -5848.45076526
entropy T*S EENTRO = 0.01466806
eigenvalues EBANDS = -566.52915847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34869326 eV
energy without entropy = -91.36336131 energy(sigma->0) = -91.35358261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3905361E-04 (-0.1513401E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0613770 magnetization
Broyden mixing:
rms(total) = 0.33096E-03 rms(broyden)= 0.33019E-03
rms(prec ) = 0.44391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0343
7.7361 4.5736 2.6870 2.6870 1.8716 1.8716 0.9853 0.9853 1.1467 1.1467
1.0682 1.0682 0.9122 0.9122 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.36375574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84918113
PAW double counting = 5910.38294420 -5848.93501961
entropy T*S EENTRO = 0.01466223
eigenvalues EBANDS = -566.51500170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34873231 eV
energy without entropy = -91.36339454 energy(sigma->0) = -91.35361972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.2512916E-04 (-0.3590285E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0614157 magnetization
Broyden mixing:
rms(total) = 0.16933E-03 rms(broyden)= 0.16929E-03
rms(prec ) = 0.21182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0447
7.9472 4.9657 2.9753 2.6928 2.1555 1.8723 0.9956 0.9956 1.1667 1.1667
1.0913 1.0913 0.9186 0.9186 0.8809 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.34881128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84827696
PAW double counting = 5910.39904229 -5848.95097505
entropy T*S EENTRO = 0.01466505
eigenvalues EBANDS = -566.52921260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34875744 eV
energy without entropy = -91.36342249 energy(sigma->0) = -91.35364579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3668292E-05 (-0.1378731E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0614157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.58310598
-Hartree energ DENC = -3049.35364139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84859941
PAW double counting = 5910.49890593 -5849.05087907
entropy T*S EENTRO = 0.01466631
eigenvalues EBANDS = -566.52466949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34876111 eV
energy without entropy = -91.36342742 energy(sigma->0) = -91.35364988
--------------------------------------------------------------------------------------------------------
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 -79.6826 2 -79.7268 3 -79.7160 4 -79.7118 5 -93.1301
6 -93.1375 7 -93.1271 8 -93.1584 9 -39.6927 10 -39.6587
11 -39.7012 12 -39.6441 13 -39.6706 14 -39.6645 15 -40.4222
16 -39.7261 17 -39.6881 18 -40.4315
E-fermi : -5.7274 XC(G=0): -2.5941 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3232 2.00000
2 -23.7986 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.760 20.566 0.054 0.026 -0.004 -0.068 -0.033 0.005
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-0.020 0.026 0.013 -10.254 0.066 -0.017 12.667 -0.088
0.003 -0.004 -0.036 0.066 -10.341 0.049 -0.088 12.783
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0.026 -0.033 -0.017 12.667 -0.088 0.023 -15.566 0.118
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total augmentation occupancy for first ion, spin component: 1
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0.147 0.137 2.265 -0.028 0.072 0.279 -0.018 0.050
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-0.005 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 79.41024 1259.54690 -257.37614 -79.25201 -64.17770 -727.05539
Hartree 789.27896 1706.94921 553.12543 -58.30864 -41.88403 -470.86749
E(xc) -204.66705 -204.07708 -204.74789 -0.04908 -0.08910 -0.63526
Local -1449.55689 -3526.56226 -880.70607 136.57023 102.25389 1173.28006
n-local 15.20438 14.47605 14.88677 -0.08410 0.06633 0.74338
augment 7.62853 6.96886 7.89414 0.05072 0.08274 0.78328
Kinetic 752.30289 732.77269 756.57457 0.92761 3.46095 23.54257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8658835 -2.3925839 -2.8161337 -0.1452811 -0.2869309 -0.2088554
in kB -4.5916536 -3.8333436 -4.5119455 -0.2327660 -0.4597142 -0.3346234
external PRESSURE = -4.3123142 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
-----------------------------------------------------------------------------------------------
-.362E+02 0.189E+03 0.585E+02 0.375E+02 -.206E+03 -.669E+02 -.119E+01 0.172E+02 0.833E+01 0.744E-04 -.586E-04 0.129E-03
-.118E+03 -.410E+02 0.167E+03 0.119E+03 0.420E+02 -.186E+03 -.161E+01 -.892E+00 0.183E+02 0.187E-03 0.166E-03 -.154E-03
0.719E+02 0.542E+02 -.190E+03 -.671E+02 -.591E+02 0.208E+03 -.481E+01 0.470E+01 -.184E+02 -.167E-03 -.878E-04 0.260E-03
0.958E+02 -.157E+03 0.216E+02 -.109E+03 0.168E+03 -.306E+02 0.131E+02 -.106E+02 0.888E+01 0.785E-04 0.174E-03 0.246E-04
0.114E+03 0.140E+03 -.267E+02 -.116E+03 -.143E+03 0.266E+02 0.245E+01 0.240E+01 0.175E+00 0.650E-04 -.413E-05 0.486E-04
-.169E+03 0.776E+02 0.413E+02 0.172E+03 -.785E+02 -.411E+02 -.335E+01 0.865E+00 -.111E+00 -.733E-04 -.607E-04 0.265E-04
0.111E+03 -.889E+02 -.131E+03 -.113E+03 0.905E+02 0.133E+03 0.164E+01 -.157E+01 -.194E+01 0.530E-04 -.109E-04 0.703E-04
-.811E+02 -.152E+03 0.586E+02 0.828E+02 0.155E+03 -.592E+02 -.181E+01 -.301E+01 0.642E+00 -.471E-04 0.409E-04 0.225E-04
0.833E+01 0.402E+02 -.327E+02 -.823E+01 -.427E+02 0.348E+02 -.832E-01 0.247E+01 -.206E+01 -.234E-04 -.316E-04 0.184E-04
0.460E+02 0.169E+02 0.249E+02 -.485E+02 -.170E+02 -.268E+02 0.251E+01 0.162E+00 0.194E+01 -.132E-04 -.692E-05 0.191E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.421E+02 -.121E+01 0.145E+01 0.261E+01 0.137E-04 -.168E-04 -.315E-04
-.459E+02 0.726E+01 -.283E+02 0.480E+02 -.712E+01 0.306E+02 -.208E+01 -.135E+00 -.235E+01 0.208E-04 0.829E-05 0.288E-04
0.515E+02 -.144E+02 -.865E+01 -.547E+02 0.149E+02 0.836E+01 0.313E+01 -.474E+00 0.295E+00 -.274E-04 -.830E-05 0.492E-04
-.505E+01 -.248E+02 -.485E+02 0.619E+01 0.261E+02 0.511E+02 -.116E+01 -.128E+01 -.266E+01 0.316E-05 0.233E-04 0.456E-04
0.528E+01 -.127E+02 0.289E+02 -.414E+01 0.146E+02 -.337E+02 -.111E+01 -.177E+01 0.468E+01 0.300E-04 -.323E-05 0.492E-04
0.809E+00 -.321E+02 0.430E+02 -.148E+01 0.338E+02 -.457E+02 0.698E+00 -.174E+01 0.266E+01 0.176E-04 0.391E-04 -.273E-04
-.399E+02 -.319E+02 -.194E+02 0.421E+02 0.332E+02 0.212E+02 -.220E+01 -.137E+01 -.180E+01 -.906E-05 0.144E-04 0.443E-05
0.161E+02 -.403E+01 -.129E+02 -.173E+02 0.219E+01 0.178E+02 0.114E+01 0.181E+01 -.467E+01 0.457E-04 0.265E-04 -.112E-04
-----------------------------------------------------------------------------------------------
-.410E+01 -.824E+01 -.145E+02 -.355E-14 -.400E-13 -.355E-14 0.408E+01 0.821E+01 0.145E+02 0.229E-03 0.204E-03 0.571E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72225 2.13157 4.94923 0.110411 0.004951 -0.065554
5.59706 4.51519 4.01964 0.016682 0.104099 -0.041623
3.28684 3.55129 6.75052 0.017849 -0.144368 -0.003068
3.68096 5.84897 5.38488 0.146861 0.052891 -0.132491
3.36201 2.16269 5.86401 -0.059362 0.066319 0.069322
6.03160 2.99288 4.44933 -0.032933 -0.101598 0.042723
2.96825 5.16090 6.69158 -0.077053 0.042130 0.097909
5.06983 5.99321 4.50807 -0.107706 -0.067874 0.096909
3.39930 1.02344 6.81279 0.011925 -0.017666 0.028020
2.18481 2.09147 4.95807 -0.034432 -0.010995 -0.027321
6.58956 2.32318 3.24863 -0.007491 -0.011208 0.007103
7.01734 3.06074 5.56577 0.017852 0.003001 -0.009641
1.50342 5.38120 6.55653 0.001893 0.002293 0.009177
3.51300 5.76393 7.93934 -0.013674 -0.015620 -0.016018
3.23473 8.78111 4.13795 0.029016 0.121260 -0.166903
4.75763 6.78510 3.29715 0.024478 0.003673 -0.037965
6.11075 6.63646 5.35945 0.017665 0.001192 -0.017408
3.07151 8.52186 4.81766 -0.061981 -0.032479 0.166829
-----------------------------------------------------------------------------------
total drift: -0.019050 -0.025564 -0.009591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3487611100 eV
energy without entropy= -91.3634274237 energy(sigma->0) = -91.35364988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.236 2.976 0.005 4.216
3 1.237 2.972 0.005 4.213
4 1.236 2.974 0.005 4.215
5 0.673 0.957 0.306 1.936
6 0.672 0.957 0.307 1.936
7 0.673 0.959 0.309 1.941
8 0.673 0.955 0.304 1.931
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
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): 158.065
User time (sec): 157.217
System time (sec): 0.848
Elapsed time (sec): 158.679
Maximum memory used (kb): 888876.
Average memory used (kb): N/A
Minor page faults: 177094
Major page faults: 0
Voluntary context switches: 5245