./iterations/neb0_image09_iter60_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 23:16:31
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 0.212 0.494- 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 0.586 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.49 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 0.296 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.506 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.341 0.103 0.682- 5 1.49
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.414- 18 0.74
16 0.477 0.678 0.329- 8 1.48
17 0.610 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472295990 0.212032850 0.494339400
0.560097960 0.451553930 0.402190490
0.329348990 0.355289470 0.674583820
0.368085590 0.585708840 0.538468630
0.336220210 0.216200160 0.586410370
0.603070320 0.298887360 0.445022690
0.296358110 0.516313450 0.669481920
0.506377320 0.598992760 0.451292850
0.340500950 0.102741510 0.682174460
0.217886760 0.208879840 0.496038780
0.658588010 0.231812660 0.324921910
0.702135040 0.307334740 0.556180350
0.149979850 0.538306330 0.655675640
0.350971820 0.576850990 0.793795220
0.323509890 0.877655150 0.413522720
0.476822630 0.677615870 0.329046090
0.610362060 0.663909000 0.536202600
0.307474650 0.852433020 0.481710050
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)
0.47229599 0.21203285 0.49433940
0.56009796 0.45155393 0.40219049
0.32934899 0.35528947 0.67458382
0.36808559 0.58570884 0.53846863
0.33622021 0.21620016 0.58641037
0.60307032 0.29888736 0.44502269
0.29635811 0.51631345 0.66948192
0.50637732 0.59899276 0.45129285
0.34050095 0.10274151 0.68217446
0.21788676 0.20887984 0.49603878
0.65858801 0.23181266 0.32492191
0.70213504 0.30733474 0.55618035
0.14997985 0.53830633 0.65567564
0.35097182 0.57685099 0.79379522
0.32350989 0.87765515 0.41352272
0.47682263 0.67761587 0.32904609
0.61036206 0.66390900 0.53620260
0.30747465 0.85243302 0.48171005
position of ions in cartesian coordinates (Angst):
4.72295990 2.12032850 4.94339400
5.60097960 4.51553930 4.02190490
3.29348990 3.55289470 6.74583820
3.68085590 5.85708840 5.38468630
3.36220210 2.16200160 5.86410370
6.03070320 2.98887360 4.45022690
2.96358110 5.16313450 6.69481920
5.06377320 5.98992760 4.51292850
3.40500950 1.02741510 6.82174460
2.17886760 2.08879840 4.96038780
6.58588010 2.31812660 3.24921910
7.02135040 3.07334740 5.56180350
1.49979850 5.38306330 6.55675640
3.50971820 5.76850990 7.93795220
3.23509890 8.77655150 4.13522720
4.76822630 6.77615870 3.29046090
6.10362060 6.63909000 5.36202600
3.07474650 8.52433020 4.81710050
--------------------------------------------------------------------------------------------------------
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 4071 (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) : 0.3746893E+03 (-0.1428143E+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 = 1078.44231787
-Hartree energ DENC = -2869.80714801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08793771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01639286
eigenvalues EBANDS = -266.77502585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.68929256 eV
energy without entropy = 374.67289971 energy(sigma->0) = 374.68382828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721686E+03 (-0.3598025E+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 = 1078.44231787
-Hartree energ DENC = -2869.80714801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08793771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00529469
eigenvalues EBANDS = -638.93249916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.52072109 eV
energy without entropy = 2.51542640 energy(sigma->0) = 2.51895619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9938892E+02 (-0.9905354E+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 = 1078.44231787
-Hartree energ DENC = -2869.80714801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08793771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438063
eigenvalues EBANDS = -738.33050789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86820170 eV
energy without entropy = -96.88258233 energy(sigma->0) = -96.87299524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4376145E+01 (-0.4367217E+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 = 1078.44231787
-Hartree energ DENC = -2869.80714801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08793771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826611
eigenvalues EBANDS = -742.71053843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24434676 eV
energy without entropy = -101.26261287 energy(sigma->0) = -101.25043547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8603499E-01 (-0.8599740E-01)
number of electron 49.9999991 magnetization
augmentation part 2.6989047 magnetization
Broyden mixing:
rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01
rms(prec ) = 0.27728E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -2869.80714801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08793771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794073
eigenvalues EBANDS = -742.79624804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33038175 eV
energy without entropy = -101.34832248 energy(sigma->0) = -101.33636199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8660084E+01 (-0.3089048E+01)
number of electron 49.9999992 magnetization
augmentation part 2.1300579 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -2971.75809308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91953383
PAW double counting = 3154.69391635 -3093.08285088
entropy T*S EENTRO = 0.01652963
eigenvalues EBANDS = -637.53680306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67029815 eV
energy without entropy = -92.68682778 energy(sigma->0) = -92.67580803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8703650E+00 (-0.1720211E+00)
number of electron 49.9999991 magnetization
augmentation part 2.0442796 magnetization
Broyden mixing:
rms(total) = 0.47959E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1129 1.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -2998.16985524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09849685
PAW double counting = 4868.21189619 -4806.72462412
entropy T*S EENTRO = 0.01478070
eigenvalues EBANDS = -612.30809656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79993312 eV
energy without entropy = -91.81471383 energy(sigma->0) = -91.80486002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3782264E+00 (-0.5457248E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0631995 magnetization
Broyden mixing:
rms(total) = 0.16263E+00 rms(broyden)= 0.16261E+00
rms(prec ) = 0.22213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1950 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3013.87851197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40380336
PAW double counting = 5637.14323793 -5575.66743526
entropy T*S EENTRO = 0.01373043
eigenvalues EBANDS = -597.51400027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42170673 eV
energy without entropy = -91.43543716 energy(sigma->0) = -91.42628354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8252660E-01 (-0.1309029E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0654207 magnetization
Broyden mixing:
rms(total) = 0.42464E-01 rms(broyden)= 0.42442E-01
rms(prec ) = 0.86103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.4512 1.0968 1.0968 1.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3029.68129589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40645884
PAW double counting = 5938.05270328 -5876.62939952
entropy T*S EENTRO = 0.01369274
eigenvalues EBANDS = -582.57880863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33918013 eV
energy without entropy = -91.35287286 energy(sigma->0) = -91.34374437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8964157E-02 (-0.4689983E-02)
number of electron 49.9999992 magnetization
augmentation part 2.0545894 magnetization
Broyden mixing:
rms(total) = 0.30624E-01 rms(broyden)= 0.30612E-01
rms(prec ) = 0.53602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
2.4887 2.4887 0.9515 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3039.83874148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80223851
PAW double counting = 5950.24923779 -5888.84114017
entropy T*S EENTRO = 0.01397293
eigenvalues EBANDS = -572.79325262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33021597 eV
energy without entropy = -91.34418891 energy(sigma->0) = -91.33487362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4540564E-02 (-0.1384062E-02)
number of electron 49.9999992 magnetization
augmentation part 2.0622615 magnetization
Broyden mixing:
rms(total) = 0.14841E-01 rms(broyden)= 0.14833E-01
rms(prec ) = 0.30262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
2.8237 1.9715 1.9715 0.9475 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3040.90364321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69733011
PAW double counting = 5866.52627659 -5805.06955445
entropy T*S EENTRO = 0.01391759
eigenvalues EBANDS = -571.67655224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33475654 eV
energy without entropy = -91.34867413 energy(sigma->0) = -91.33939573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2939031E-02 (-0.3098726E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0628325 magnetization
Broyden mixing:
rms(total) = 0.12200E-01 rms(broyden)= 0.12199E-01
rms(prec ) = 0.20163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
3.6770 2.5650 2.0269 0.9713 1.0238 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3043.96746293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79808706
PAW double counting = 5884.71012127 -5823.25035965
entropy T*S EENTRO = 0.01388269
eigenvalues EBANDS = -568.71943307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33769557 eV
energy without entropy = -91.35157826 energy(sigma->0) = -91.34232313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3917933E-02 (-0.2075506E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0594047 magnetization
Broyden mixing:
rms(total) = 0.45187E-02 rms(broyden)= 0.45133E-02
rms(prec ) = 0.87723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8829
4.5955 2.5666 2.1773 1.4694 1.1490 1.1490 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3045.70699154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82167491
PAW double counting = 5889.41443534 -5827.95789933
entropy T*S EENTRO = 0.01393540
eigenvalues EBANDS = -567.00423734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34161350 eV
energy without entropy = -91.35554890 energy(sigma->0) = -91.34625863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3186505E-02 (-0.4831529E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0594571 magnetization
Broyden mixing:
rms(total) = 0.32806E-02 rms(broyden)= 0.32793E-02
rms(prec ) = 0.53686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
5.6812 2.7092 2.3989 1.6484 0.9220 1.0803 1.0803 1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.22348297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82469254
PAW double counting = 5894.04959233 -5832.59299770
entropy T*S EENTRO = 0.01396548
eigenvalues EBANDS = -566.49403876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34480000 eV
energy without entropy = -91.35876549 energy(sigma->0) = -91.34945517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1861433E-02 (-0.1568489E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0591309 magnetization
Broyden mixing:
rms(total) = 0.31462E-02 rms(broyden)= 0.31459E-02
rms(prec ) = 0.43445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
6.3607 2.8052 2.3275 2.1042 1.1806 1.1806 0.9576 0.9576 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.43968322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82815611
PAW double counting = 5894.58233476 -5833.12745564
entropy T*S EENTRO = 0.01395304
eigenvalues EBANDS = -566.28143554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34666144 eV
energy without entropy = -91.36061448 energy(sigma->0) = -91.35131245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1124340E-02 (-0.3078022E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0604390 magnetization
Broyden mixing:
rms(total) = 0.20155E-02 rms(broyden)= 0.20134E-02
rms(prec ) = 0.26950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
6.8823 3.2063 2.5153 2.0175 1.1812 0.9457 0.9457 1.1506 1.1506 1.0667
1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.22164009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81155134
PAW double counting = 5886.28634174 -5824.82816255
entropy T*S EENTRO = 0.01392998
eigenvalues EBANDS = -566.48727525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34778578 eV
energy without entropy = -91.36171575 energy(sigma->0) = -91.35242910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2215734E-03 (-0.3642962E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0602679 magnetization
Broyden mixing:
rms(total) = 0.12530E-02 rms(broyden)= 0.12529E-02
rms(prec ) = 0.16388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0475
7.1652 3.5479 2.6147 2.1677 1.6987 1.2256 1.2256 1.1313 1.1313 0.9343
0.9343 0.7937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.26422788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81407287
PAW double counting = 5888.40781917 -5826.95055391
entropy T*S EENTRO = 0.01394882
eigenvalues EBANDS = -566.44653547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34800735 eV
energy without entropy = -91.36195617 energy(sigma->0) = -91.35265696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2623374E-03 (-0.5676858E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0599779 magnetization
Broyden mixing:
rms(total) = 0.95140E-03 rms(broyden)= 0.95078E-03
rms(prec ) = 0.12207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0318
7.3821 4.1426 2.5435 2.4686 1.8529 1.1364 1.1364 1.0548 1.0548 0.9252
0.9252 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.24967439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81405162
PAW double counting = 5889.06305847 -5827.60597214
entropy T*S EENTRO = 0.01395835
eigenvalues EBANDS = -566.46116066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34826969 eV
energy without entropy = -91.36222804 energy(sigma->0) = -91.35292247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4229110E-04 (-0.5801616E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0599843 magnetization
Broyden mixing:
rms(total) = 0.46603E-03 rms(broyden)= 0.46596E-03
rms(prec ) = 0.59793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0250
7.5970 4.2806 2.6597 2.4206 1.9188 1.1265 1.1265 1.1505 1.1505 1.0514
1.0514 0.9454 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.23461378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81333649
PAW double counting = 5888.81217689 -5827.35506556
entropy T*S EENTRO = 0.01394826
eigenvalues EBANDS = -566.47556335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34831198 eV
energy without entropy = -91.36226024 energy(sigma->0) = -91.35296140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3803638E-04 (-0.1694686E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0599355 magnetization
Broyden mixing:
rms(total) = 0.49891E-03 rms(broyden)= 0.49840E-03
rms(prec ) = 0.63995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0479
7.8331 4.6699 2.7715 2.6355 1.8762 1.8762 0.9654 0.9654 1.1395 1.1395
1.0912 1.0912 0.9242 0.9242 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.24157330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81387288
PAW double counting = 5889.15035008 -5827.69340388
entropy T*S EENTRO = 0.01394012
eigenvalues EBANDS = -566.46900497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34835002 eV
energy without entropy = -91.36229014 energy(sigma->0) = -91.35299672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1870859E-04 (-0.3363615E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0599422 magnetization
Broyden mixing:
rms(total) = 0.38578E-03 rms(broyden)= 0.38575E-03
rms(prec ) = 0.48713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.9476 4.8533 2.9178 2.5571 2.0335 2.0335 1.0109 1.0109 1.1474 1.1474
1.0774 1.0774 0.9377 0.9377 0.8420 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.23982144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81374964
PAW double counting = 5889.49129658 -5828.03439044
entropy T*S EENTRO = 0.01394423
eigenvalues EBANDS = -566.47061636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34836873 eV
energy without entropy = -91.36231296 energy(sigma->0) = -91.35301680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2956642E-05 (-0.2518358E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0599422 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.44231787
-Hartree energ DENC = -3046.24357648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81399212
PAW double counting = 5889.70081351 -5828.24395673
entropy T*S EENTRO = 0.01394839
eigenvalues EBANDS = -566.46706155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34837168 eV
energy without entropy = -91.36232007 energy(sigma->0) = -91.35302115
--------------------------------------------------------------------------------------------------------
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 -79.6845 2 -79.6928 3 -79.7454 4 -79.7269 5 -93.1546
6 -93.1296 7 -93.1808 8 -93.1159 9 -39.6891 10 -39.6643
11 -39.6918 12 -39.6391 13 -39.7324 14 -39.7220 15 -40.4206
16 -39.6595 17 -39.6339 18 -40.4303
E-fermi : -5.7194 XC(G=0): -2.5945 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3191 2.00000
2 -23.7939 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 0.055 0.027 -0.004 -0.069 -0.034 0.004
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-0.021 0.027 0.012 -10.255 0.065 -0.017 12.668 -0.087
0.003 -0.004 -0.036 0.065 -10.341 0.048 -0.087 12.784
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0.026 -0.034 -0.017 12.668 -0.087 0.022 -15.568 0.117
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total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.150 0.071 -0.011 0.061 0.029 -0.004
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0.150 0.140 2.264 -0.028 0.071 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.088 0.407 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 78.47992 1260.47574 -260.51546 -80.90797 -60.13922 -725.89956
Hartree 787.23877 1708.56933 550.42905 -58.82019 -40.57548 -469.71478
E(xc) -204.63149 -204.02748 -204.70380 -0.05529 -0.09312 -0.63170
Local -1446.43047 -3529.20459 -874.89662 138.55444 97.17376 1170.93173
n-local 15.31586 14.32761 14.83234 -0.03678 0.30034 0.67022
augment 7.60850 6.96907 7.89074 0.05712 0.05544 0.79398
Kinetic 752.00848 732.64688 756.42466 1.08768 3.07934 23.62461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8773869 -2.7103984 -3.0060241 -0.1209883 -0.1989381 -0.2254935
in kB -4.6100841 -4.3425389 -4.8161836 -0.1938447 -0.3187341 -0.3612805
external PRESSURE = -4.5896022 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.189E+03 0.590E+02 0.366E+02 -.207E+03 -.676E+02 -.111E+01 0.176E+02 0.857E+01 0.801E-04 0.192E-03 0.124E-03
-.118E+03 -.408E+02 0.166E+03 0.120E+03 0.419E+02 -.185E+03 -.208E+01 -.112E+01 0.184E+02 0.156E-03 0.165E-03 -.193E-03
0.707E+02 0.534E+02 -.189E+03 -.655E+02 -.581E+02 0.207E+03 -.519E+01 0.462E+01 -.182E+02 -.303E-04 0.114E-03 0.368E-03
0.969E+02 -.157E+03 0.205E+02 -.110E+03 0.168E+03 -.289E+02 0.133E+02 -.108E+02 0.852E+01 0.173E-03 -.204E-04 0.119E-03
0.113E+03 0.140E+03 -.265E+02 -.116E+03 -.142E+03 0.265E+02 0.248E+01 0.233E+01 -.143E-01 0.693E-04 0.348E-03 0.256E-03
-.168E+03 0.771E+02 0.408E+02 0.171E+03 -.780E+02 -.407E+02 -.340E+01 0.890E+00 -.527E-01 -.140E-03 0.193E-03 -.318E-04
0.112E+03 -.882E+02 -.130E+03 -.113E+03 0.899E+02 0.132E+03 0.177E+01 -.162E+01 -.224E+01 0.153E-03 -.399E-03 0.775E-04
-.814E+02 -.151E+03 0.592E+02 0.831E+02 0.154E+03 -.597E+02 -.158E+01 -.299E+01 0.418E+00 0.434E-04 -.190E-03 -.336E-04
0.818E+01 0.400E+02 -.329E+02 -.808E+01 -.424E+02 0.350E+02 -.981E-01 0.245E+01 -.207E+01 -.293E-04 -.195E-04 0.392E-04
0.459E+02 0.168E+02 0.247E+02 -.484E+02 -.170E+02 -.266E+02 0.250E+01 0.165E+00 0.192E+01 -.227E-04 0.147E-04 0.287E-04
-.299E+02 0.252E+02 0.396E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.146E+01 0.262E+01 0.259E-04 0.312E-05 -.510E-04
-.459E+02 0.695E+01 -.282E+02 0.480E+02 -.681E+01 0.305E+02 -.209E+01 -.181E+00 -.234E+01 0.189E-04 0.334E-04 0.217E-04
0.515E+02 -.143E+02 -.859E+01 -.546E+02 0.147E+02 0.829E+01 0.314E+01 -.478E+00 0.303E+00 -.111E-04 -.326E-04 0.506E-04
-.502E+01 -.248E+02 -.485E+02 0.618E+01 0.261E+02 0.511E+02 -.118E+01 -.130E+01 -.267E+01 0.990E-05 -.222E-05 0.359E-04
0.537E+01 -.126E+02 0.290E+02 -.423E+01 0.145E+02 -.339E+02 -.110E+01 -.173E+01 0.472E+01 0.412E-04 0.265E-05 0.280E-04
0.484E+00 -.319E+02 0.431E+02 -.113E+01 0.336E+02 -.458E+02 0.646E+00 -.171E+01 0.266E+01 0.317E-04 0.205E-04 -.299E-04
-.399E+02 -.320E+02 -.194E+02 0.421E+02 0.333E+02 0.211E+02 -.219E+01 -.138E+01 -.179E+01 -.128E-04 -.629E-05 -.202E-05
0.161E+02 -.420E+01 -.130E+02 -.173E+02 0.239E+01 0.179E+02 0.112E+01 0.177E+01 -.470E+01 0.477E-04 0.218E-04 0.632E-05
-----------------------------------------------------------------------------------------------
-.379E+01 -.800E+01 -.140E+02 0.391E-13 -.124E-13 -.178E-13 0.377E+01 0.797E+01 0.140E+02 0.603E-03 0.439E-03 0.813E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72296 2.12033 4.94339 0.033499 0.050059 0.007838
5.60098 4.51554 4.02190 -0.029511 0.015317 -0.003065
3.29349 3.55289 6.74584 -0.015400 -0.023655 0.011519
3.68086 5.85709 5.38469 -0.134718 -0.069192 0.113373
3.36220 2.16200 5.86410 -0.018389 -0.006145 0.013304
6.03070 2.98887 4.45023 -0.027577 -0.013520 0.009601
2.96358 5.16313 6.69482 0.051276 0.026046 -0.095646
5.06377 5.98993 4.51293 0.141791 0.022064 -0.097621
3.40501 1.02742 6.82174 -0.000529 0.007501 -0.006740
2.17887 2.08880 4.96039 0.020825 -0.008738 0.011227
6.58588 2.31813 3.24922 0.006809 -0.008759 0.004974
7.02135 3.07335 5.56180 -0.000900 -0.042058 0.001476
1.49980 5.38306 6.55676 -0.005667 -0.009108 0.009933
3.50972 5.76851 7.93795 -0.009683 -0.012158 0.019052
3.23510 8.77655 4.13523 0.036411 0.132426 -0.202048
4.76823 6.77616 3.29046 0.002374 -0.009054 0.013140
6.10362 6.63909 5.36203 0.018950 -0.008274 -0.011258
3.07475 8.52433 4.81710 -0.069561 -0.042752 0.200943
-----------------------------------------------------------------------------------
total drift: -0.013337 -0.023520 -0.010448
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3483716818 eV
energy without entropy= -91.3623200742 energy(sigma->0) = -91.35302115
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.214
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.236 2.974 0.005 4.216
5 0.672 0.954 0.304 1.930
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.304 1.933
8 0.673 0.958 0.307 1.938
9 0.152 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 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 159.389
User time (sec): 158.465
System time (sec): 0.924
Elapsed time (sec): 159.674
Maximum memory used (kb): 894812.
Average memory used (kb): N/A
Minor page faults: 173718
Major page faults: 0
Voluntary context switches: 4201