./iterations/neb0_image07_iter297_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 10:21:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.482 0.202 0.503- 6 1.64 5 1.65
2 0.562 0.450 0.439- 8 1.62 6 1.63
3 0.320 0.361 0.647- 5 1.62 7 1.65
4 0.353 0.595 0.516- 7 1.65 8 1.65
5 0.340 0.212 0.586- 10 1.49 9 1.49 3 1.62 1 1.65
6 0.609 0.295 0.456- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.289 0.523 0.650- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.497 0.598 0.435- 16 1.48 17 1.49 2 1.62 4 1.65
9 0.342 0.116 0.700- 5 1.49
10 0.231 0.180 0.489- 5 1.49
11 0.659 0.248 0.324- 6 1.49
12 0.714 0.287 0.562- 6 1.49
13 0.142 0.543 0.655- 7 1.49
14 0.353 0.580 0.772- 7 1.48
15 0.345 0.894 0.475- 18 0.75
16 0.471 0.637 0.295- 8 1.48
17 0.595 0.691 0.499- 8 1.49
18 0.308 0.860 0.530- 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)
0.482315980 0.202281930 0.502576850
0.562115070 0.450047810 0.438853710
0.320311860 0.361266400 0.646520280
0.352833590 0.594833920 0.515992270
0.339745670 0.211913580 0.585584230
0.609273450 0.294852780 0.456439300
0.289127300 0.523220630 0.649927370
0.496678040 0.598290170 0.435361430
0.341601090 0.116068140 0.699870610
0.231135770 0.179734190 0.488760020
0.658799770 0.248113520 0.324341850
0.713801790 0.287450490 0.562085840
0.141842940 0.542844380 0.654630390
0.352654720 0.579840120 0.771529030
0.344615360 0.893852280 0.474562490
0.470643100 0.636743240 0.294848460
0.594833910 0.690933350 0.498817640
0.307756320 0.860231050 0.530356000
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)
0.48231598 0.20228193 0.50257685
0.56211507 0.45004781 0.43885371
0.32031186 0.36126640 0.64652028
0.35283359 0.59483392 0.51599227
0.33974567 0.21191358 0.58558423
0.60927345 0.29485278 0.45643930
0.28912730 0.52322063 0.64992737
0.49667804 0.59829017 0.43536143
0.34160109 0.11606814 0.69987061
0.23113577 0.17973419 0.48876002
0.65879977 0.24811352 0.32434185
0.71380179 0.28745049 0.56208584
0.14184294 0.54284438 0.65463039
0.35265472 0.57984012 0.77152903
0.34461536 0.89385228 0.47456249
0.47064310 0.63674324 0.29484846
0.59483391 0.69093335 0.49881764
0.30775632 0.86023105 0.53035600
position of ions in cartesian coordinates (Angst):
4.82315980 2.02281930 5.02576850
5.62115070 4.50047810 4.38853710
3.20311860 3.61266400 6.46520280
3.52833590 5.94833920 5.15992270
3.39745670 2.11913580 5.85584230
6.09273450 2.94852780 4.56439300
2.89127300 5.23220630 6.49927370
4.96678040 5.98290170 4.35361430
3.41601090 1.16068140 6.99870610
2.31135770 1.79734190 4.88760020
6.58799770 2.48113520 3.24341850
7.13801790 2.87450490 5.62085840
1.41842940 5.42844380 6.54630390
3.52654720 5.79840120 7.71529030
3.44615360 8.93852280 4.74562490
4.70643100 6.36743240 2.94848460
5.94833910 6.90933350 4.98817640
3.07756320 8.60231050 5.30356000
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4066 (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 : 632
total energy-change (2. order) : 0.3732621E+03 (-0.1432683E+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 = 1113.55781471
-Hartree energ DENC = -2903.00389860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18468519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00421825
eigenvalues EBANDS = -270.20553295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.26210459 eV
energy without entropy = 373.25788634 energy(sigma->0) = 373.26069850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3694146E+03 (-0.3583311E+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 = 1113.55781471
-Hartree energ DENC = -2903.00389860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18468519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00688418
eigenvalues EBANDS = -639.62277145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84753202 eV
energy without entropy = 3.84064784 energy(sigma->0) = 3.84523730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1003599E+03 (-0.1000259E+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 = 1113.55781471
-Hartree energ DENC = -2903.00389860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18468519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01384601
eigenvalues EBANDS = -739.98958582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.51232052 eV
energy without entropy = -96.52616653 energy(sigma->0) = -96.51693586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4738232E+01 (-0.4726010E+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 = 1113.55781471
-Hartree energ DENC = -2903.00389860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18468519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01656389
eigenvalues EBANDS = -744.73053582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25055263 eV
energy without entropy = -101.26711653 energy(sigma->0) = -101.25607393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9302629E-01 (-0.9298560E-01)
number of electron 50.0000079 magnetization
augmentation part 2.7133107 magnetization
Broyden mixing:
rms(total) = 0.22878E+01 rms(broyden)= 0.22869E+01
rms(prec ) = 0.27903E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -2903.00389860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18468519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01631159
eigenvalues EBANDS = -744.82330980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34357892 eV
energy without entropy = -101.35989051 energy(sigma->0) = -101.34901611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8737749E+01 (-0.3106358E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1493909 magnetization
Broyden mixing:
rms(total) = 0.11972E+01 rms(broyden)= 0.11968E+01
rms(prec ) = 0.13300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
1.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3005.70967355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02480435
PAW double counting = 3178.25382279 -3116.66903378
entropy T*S EENTRO = 0.01858692
eigenvalues EBANDS = -638.71730278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60583014 eV
energy without entropy = -92.62441706 energy(sigma->0) = -92.61202578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8858632E+00 (-0.1731722E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0603168 magnetization
Broyden mixing:
rms(total) = 0.47849E+00 rms(broyden)= 0.47843E+00
rms(prec ) = 0.58283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1149 1.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3033.12395936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25488859
PAW double counting = 4938.74665942 -4877.31061025
entropy T*S EENTRO = 0.01579800
eigenvalues EBANDS = -612.49570925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71996694 eV
energy without entropy = -91.73576494 energy(sigma->0) = -91.72523294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3808402E+00 (-0.5256604E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0784380 magnetization
Broyden mixing:
rms(total) = 0.16503E+00 rms(broyden)= 0.16502E+00
rms(prec ) = 0.22537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.2013 1.1134 1.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3048.92911983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55092897
PAW double counting = 5707.03588017 -5645.61764812
entropy T*S EENTRO = 0.01400189
eigenvalues EBANDS = -597.58613576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33912678 eV
energy without entropy = -91.35312868 energy(sigma->0) = -91.34379408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8780250E-01 (-0.1336442E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0808485 magnetization
Broyden mixing:
rms(total) = 0.42673E-01 rms(broyden)= 0.42654E-01
rms(prec ) = 0.87238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
2.4524 1.0968 1.0968 1.7302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3064.98248259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56311092
PAW double counting = 6019.01449943 -5957.65075889
entropy T*S EENTRO = 0.01386829
eigenvalues EBANDS = -582.40252735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25132428 eV
energy without entropy = -91.26519257 energy(sigma->0) = -91.25594704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9558914E-02 (-0.4764522E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0704523 magnetization
Broyden mixing:
rms(total) = 0.30616E-01 rms(broyden)= 0.30605E-01
rms(prec ) = 0.53905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
2.4864 2.4864 0.9583 1.1734 1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3075.39307887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95903386
PAW double counting = 6027.42965302 -5966.07956567
entropy T*S EENTRO = 0.01421435
eigenvalues EBANDS = -572.36498796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24176537 eV
energy without entropy = -91.25597972 energy(sigma->0) = -91.24650348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4986966E-02 (-0.1510259E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0784522 magnetization
Broyden mixing:
rms(total) = 0.16054E-01 rms(broyden)= 0.16044E-01
rms(prec ) = 0.31407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
2.7622 2.2376 1.5687 0.9474 1.1581 1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3076.43702725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84930438
PAW double counting = 5944.58481594 -5883.18276720
entropy T*S EENTRO = 0.01418593
eigenvalues EBANDS = -571.26823003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24675233 eV
energy without entropy = -91.26093826 energy(sigma->0) = -91.25148098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2459555E-02 (-0.2649822E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0783814 magnetization
Broyden mixing:
rms(total) = 0.11964E-01 rms(broyden)= 0.11963E-01
rms(prec ) = 0.20852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
3.9840 2.5543 2.0857 0.9520 1.0483 1.1694 1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3079.34315864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94764007
PAW double counting = 5962.62006692 -5901.21788559
entropy T*S EENTRO = 0.01418828
eigenvalues EBANDS = -568.46302884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24921189 eV
energy without entropy = -91.26340017 energy(sigma->0) = -91.25394132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4309961E-02 (-0.3724756E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0739447 magnetization
Broyden mixing:
rms(total) = 0.65419E-02 rms(broyden)= 0.65347E-02
rms(prec ) = 0.10472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
4.1526 2.5177 2.1749 1.1411 1.1411 1.0380 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.70852655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99347555
PAW double counting = 5972.02483741 -5910.62726834
entropy T*S EENTRO = 0.01425730
eigenvalues EBANDS = -566.14326314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25352185 eV
energy without entropy = -91.26777915 energy(sigma->0) = -91.25827428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2476709E-02 (-0.6720104E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0753421 magnetization
Broyden mixing:
rms(total) = 0.27132E-02 rms(broyden)= 0.27113E-02
rms(prec ) = 0.56144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9740
5.7393 2.7289 2.3197 1.6120 0.9511 1.1051 1.1051 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.72793155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97923131
PAW double counting = 5969.77052397 -5908.36952016
entropy T*S EENTRO = 0.01428636
eigenvalues EBANDS = -566.11555440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25599856 eV
energy without entropy = -91.27028491 energy(sigma->0) = -91.26076067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2648800E-02 (-0.3796135E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0757709 magnetization
Broyden mixing:
rms(total) = 0.22303E-02 rms(broyden)= 0.22294E-02
rms(prec ) = 0.36173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
6.3299 2.8378 2.3039 2.1248 0.9824 0.9824 1.1638 1.1638 1.0552 1.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.97143341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97575457
PAW double counting = 5968.79389401 -5907.39426783
entropy T*S EENTRO = 0.01431222
eigenvalues EBANDS = -565.86987282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25864736 eV
energy without entropy = -91.27295958 energy(sigma->0) = -91.26341810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1078846E-02 (-0.1045628E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0759051 magnetization
Broyden mixing:
rms(total) = 0.11526E-02 rms(broyden)= 0.11521E-02
rms(prec ) = 0.18937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1213
7.1040 3.5787 2.6277 2.1193 1.5780 0.9415 0.9415 1.1380 1.1380 1.0835
1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.93785133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96965038
PAW double counting = 5967.31128422 -5905.91054736
entropy T*S EENTRO = 0.01429759
eigenvalues EBANDS = -565.89952562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25972620 eV
energy without entropy = -91.27402379 energy(sigma->0) = -91.26449207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5408582E-03 (-0.1014769E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0754431 magnetization
Broyden mixing:
rms(total) = 0.13406E-02 rms(broyden)= 0.13398E-02
rms(prec ) = 0.17513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0725
7.2188 3.7251 2.6002 2.2097 1.6817 1.1043 1.1043 1.1511 1.1511 0.9911
0.9911 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.96597830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97208146
PAW double counting = 5969.10424918 -5907.70402282
entropy T*S EENTRO = 0.01429282
eigenvalues EBANDS = -565.87385531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26026706 eV
energy without entropy = -91.27455988 energy(sigma->0) = -91.26503133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1196315E-03 (-0.2913209E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0755888 magnetization
Broyden mixing:
rms(total) = 0.31695E-03 rms(broyden)= 0.31587E-03
rms(prec ) = 0.50016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1100
7.6010 4.1674 2.5729 2.5729 1.8247 1.1502 1.1502 1.1743 1.1743 1.1579
0.9467 0.9689 0.9689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.93257687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97065859
PAW double counting = 5967.43374452 -5906.03359254
entropy T*S EENTRO = 0.01430623
eigenvalues EBANDS = -565.90589254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26038669 eV
energy without entropy = -91.27469292 energy(sigma->0) = -91.26515544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.8112873E-04 (-0.1393148E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0755269 magnetization
Broyden mixing:
rms(total) = 0.37507E-03 rms(broyden)= 0.37483E-03
rms(prec ) = 0.48925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1066
7.7500 4.5414 2.7311 2.5539 1.9332 1.6524 1.0924 1.0924 1.1371 1.1371
0.9460 0.9460 0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.92711076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97068509
PAW double counting = 5967.33253998 -5905.93267050
entropy T*S EENTRO = 0.01430582
eigenvalues EBANDS = -565.91118335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26046782 eV
energy without entropy = -91.27477364 energy(sigma->0) = -91.26523643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2502180E-04 (-0.3222136E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0755229 magnetization
Broyden mixing:
rms(total) = 0.29002E-03 rms(broyden)= 0.28999E-03
rms(prec ) = 0.37262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1100
7.8482 4.8252 2.7401 2.7401 2.0980 1.8064 1.1560 1.1560 1.1528 1.1528
1.0790 1.0790 0.9512 0.9512 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.92672177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97076431
PAW double counting = 5967.46469107 -5906.06484033
entropy T*S EENTRO = 0.01430382
eigenvalues EBANDS = -565.91165585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26049284 eV
energy without entropy = -91.27479666 energy(sigma->0) = -91.26526078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.8836900E-05 (-0.2427855E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0755229 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.55781471
-Hartree energ DENC = -3081.93013043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97090280
PAW double counting = 5967.56247246 -5906.16259115
entropy T*S EENTRO = 0.01430011
eigenvalues EBANDS = -565.90842138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26050168 eV
energy without entropy = -91.27480179 energy(sigma->0) = -91.26526838
--------------------------------------------------------------------------------------------------------
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 -79.5993 2 -79.7195 3 -79.7266 4 -79.6960 5 -93.0890
6 -93.0869 7 -93.2046 8 -93.1128 9 -39.5897 10 -39.5733
11 -39.6357 12 -39.6073 13 -39.7688 14 -39.7048 15 -40.4018
16 -39.6812 17 -39.6080 18 -40.4202
E-fermi : -5.6464 XC(G=0): -2.5836 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.7872 2.00000
3 -23.7603 2.00000
4 -23.2108 2.00000
5 -14.3404 2.00000
6 -13.2985 2.00000
7 -12.8817 2.00000
8 -11.0761 2.00000
9 -10.2917 2.00000
10 -9.5608 2.00000
11 -9.3087 2.00000
12 -9.2170 2.00000
13 -9.1489 2.00000
14 -9.0526 2.00000
15 -8.7045 2.00000
16 -8.6521 2.00000
17 -8.2511 2.00000
18 -7.5559 2.00000
19 -7.3274 2.00000
20 -7.2395 2.00000
21 -7.0743 2.00000
22 -6.7962 2.00000
23 -6.1531 2.00199
24 -6.1030 2.00578
25 -5.8089 1.98628
26 0.1616 0.00000
27 0.3543 0.00000
28 0.5372 0.00000
29 0.6311 0.00000
30 0.8042 0.00000
31 1.3519 0.00000
32 1.3919 0.00000
33 1.5074 0.00000
34 1.5770 0.00000
35 1.8327 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3387 2.00000
2 -23.7877 2.00000
3 -23.7608 2.00000
4 -23.2113 2.00000
5 -14.3406 2.00000
6 -13.2987 2.00000
7 -12.8821 2.00000
8 -11.0768 2.00000
9 -10.2902 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.665 -16.742 -0.048 -0.017 0.005 0.060 0.021 -0.006
-16.742 20.542 0.061 0.021 -0.006 -0.077 -0.027 0.008
-0.048 0.061 -10.235 0.012 -0.036 12.641 -0.016 0.048
-0.017 0.021 0.012 -10.231 0.061 -0.016 12.635 -0.082
0.005 -0.006 -0.036 0.061 -10.326 0.048 -0.082 12.762
0.060 -0.077 12.641 -0.016 0.048 -15.530 0.021 -0.064
0.021 -0.027 -0.016 12.635 -0.082 0.021 -15.523 0.110
-0.006 0.008 0.048 -0.082 12.762 -0.064 0.110 -15.694
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.171 0.055 -0.015 0.069 0.022 -0.007
0.572 0.140 0.156 0.054 -0.016 0.032 0.011 -0.003
0.171 0.156 2.275 -0.025 0.072 0.285 -0.016 0.049
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-0.015 -0.016 0.072 -0.113 2.459 0.049 -0.083 0.411
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-0.007 -0.003 0.049 -0.083 0.411 0.014 -0.023 0.077
------------------------ 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 216.97444 1395.93353 -499.35219 -146.01940 -124.71944 -690.26427
Hartree 897.88830 1808.66117 375.38513 -96.73622 -77.91185 -446.31025
E(xc) -204.70845 -204.03424 -205.10333 -0.12661 -0.15851 -0.62373
Local -1692.44940 -3759.53155 -468.84206 238.77018 196.46360 1112.78498
n-local 14.82799 12.89359 15.34393 0.73481 0.14581 0.47876
augment 7.64028 7.07801 8.18937 0.07572 0.17552 0.74328
Kinetic 749.39325 730.16727 763.76086 2.80857 6.21360 23.41650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9005315 -1.2991699 -3.0852155 -0.4929466 0.2087338 0.2252665
in kB -4.6471658 -2.0815006 -4.9430623 -0.7897878 0.3344286 0.3609169
external PRESSURE = -3.8905762 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
-----------------------------------------------------------------------------------------------
-.493E+02 0.198E+03 0.475E+02 0.512E+02 -.217E+03 -.543E+02 -.214E+01 0.195E+02 0.690E+01 0.144E-03 -.354E-03 -.115E-03
-.147E+03 -.433E+02 0.975E+02 0.151E+03 0.439E+02 -.100E+03 -.378E+01 -.877E+00 0.287E+01 0.205E-03 0.517E-04 -.142E-03
0.985E+02 0.411E+02 -.160E+03 -.964E+02 -.420E+02 0.172E+03 -.228E+01 0.151E+01 -.117E+02 -.237E-03 -.154E-03 0.208E-03
0.116E+03 -.160E+03 0.489E+02 -.131E+03 0.173E+03 -.596E+02 0.151E+02 -.126E+02 0.108E+02 -.954E-05 0.387E-03 0.106E-03
0.108E+03 0.144E+03 -.364E+02 -.111E+03 -.147E+03 0.366E+02 0.267E+01 0.178E+01 -.484E+00 -.770E-04 -.267E-03 0.322E-04
-.174E+03 0.740E+02 0.482E+02 0.177E+03 -.752E+02 -.484E+02 -.279E+01 0.117E+01 0.256E+00 0.869E-04 -.186E-03 -.679E-04
0.112E+03 -.857E+02 -.132E+03 -.113E+03 0.876E+02 0.135E+03 0.141E+01 -.224E+01 -.283E+01 -.261E-04 0.280E-03 0.950E-04
-.717E+02 -.150E+03 0.919E+02 0.737E+02 0.152E+03 -.936E+02 -.201E+01 -.188E+01 0.172E+01 -.140E-03 0.314E-03 -.495E-04
0.827E+01 0.354E+02 -.391E+02 -.819E+01 -.374E+02 0.414E+02 -.332E-01 0.203E+01 -.243E+01 -.207E-04 -.563E-04 0.160E-04
0.429E+02 0.216E+02 0.259E+02 -.452E+02 -.223E+02 -.279E+02 0.229E+01 0.697E+00 0.206E+01 -.151E-05 -.243E-04 0.892E-05
-.287E+02 0.202E+02 0.437E+02 0.298E+02 -.213E+02 -.465E+02 -.106E+01 0.984E+00 0.285E+01 0.151E-04 -.338E-04 -.477E-04
-.459E+02 0.982E+01 -.269E+02 0.482E+02 -.996E+01 0.291E+02 -.222E+01 0.166E+00 -.226E+01 0.103E-04 -.778E-05 0.204E-04
0.505E+02 -.135E+02 -.131E+02 -.537E+02 0.139E+02 0.130E+02 0.317E+01 -.404E+00 -.136E+00 -.244E-06 0.345E-05 0.623E-04
-.716E+01 -.239E+02 -.496E+02 0.859E+01 0.251E+02 0.523E+02 -.136E+01 -.122E+01 -.263E+01 -.119E-04 0.489E-04 0.499E-04
-.222E+01 -.126E+02 0.212E+02 0.474E+01 0.150E+02 -.251E+02 -.250E+01 -.227E+01 0.380E+01 0.295E-04 -.934E-05 0.342E-04
0.119E+01 -.227E+02 0.506E+02 -.185E+01 0.236E+02 -.537E+02 0.553E+00 -.831E+00 0.308E+01 0.168E-04 0.562E-04 -.388E-04
-.370E+02 -.368E+02 -.104E+02 0.390E+02 0.388E+02 0.117E+02 -.211E+01 -.194E+01 -.132E+01 -.419E-04 0.460E-04 -.311E-04
0.206E+02 -.173E+01 -.149E+02 -.232E+02 -.583E+00 0.187E+02 0.251E+01 0.232E+01 -.378E+01 0.578E-04 0.167E-04 0.112E-04
-----------------------------------------------------------------------------------------------
-.547E+01 -.588E+01 -.671E+01 -.568E-13 -.517E-13 0.320E-13 0.545E+01 0.588E+01 0.672E+01 -.570E-06 0.111E-03 0.152E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82316 2.02282 5.02577 -0.225812 -0.130646 0.123546
5.62115 4.50048 4.38854 0.280242 -0.245118 -0.072060
3.20312 3.61266 6.46520 -0.184633 0.592408 0.282690
3.52834 5.94834 5.15992 -0.073325 0.046814 0.086710
3.39746 2.11914 5.85584 0.149625 -0.402256 -0.218460
6.09273 2.94853 4.56439 0.066891 0.030248 -0.035579
2.89127 5.23221 6.49927 0.085443 -0.372546 -0.040275
4.96678 5.98290 4.35361 -0.014903 0.182084 0.059755
3.41601 1.16068 6.99871 0.049503 0.048085 -0.093958
2.31136 1.79734 4.88760 -0.028234 0.027365 0.049584
6.58800 2.48114 3.24342 0.004396 -0.098360 0.030383
7.13802 2.87450 5.62086 0.057048 0.019434 -0.022739
1.41843 5.42844 6.54630 0.018546 0.069421 -0.159023
3.52655 5.79840 7.71529 0.069520 0.004267 0.054912
3.44615 8.93852 4.74562 0.025856 0.115347 -0.058984
4.70643 6.36743 2.94848 -0.102738 0.059864 -0.080503
5.94834 6.90933 4.98818 -0.153730 0.051787 0.068584
3.07756 8.60231 5.30356 -0.023695 0.001803 0.025416
-----------------------------------------------------------------------------------
total drift: -0.019252 -0.007099 0.007217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2605016794 eV
energy without entropy= -91.2748017932 energy(sigma->0) = -91.26526838
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.230 3.001 0.004 4.234
3 1.232 2.987 0.004 4.223
4 1.238 2.967 0.005 4.211
5 0.672 0.956 0.311 1.938
6 0.671 0.960 0.315 1.947
7 0.671 0.952 0.302 1.926
8 0.672 0.963 0.315 1.949
9 0.152 0.001 0.000 0.152
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 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.77 1.26 26.18
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.096
User time (sec): 152.312
System time (sec): 0.784
Elapsed time (sec): 153.227
Maximum memory used (kb): 890760.
Average memory used (kb): N/A
Minor page faults: 164817
Major page faults: 0
Voluntary context switches: 2230