./iterations/neb0_image06_iter223_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 06:54:15
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 0.475 0.228 0.487- 6 1.64 5 1.64
2 0.575 0.478 0.477- 6 1.63 8 1.63
3 0.296 0.352 0.652- 7 1.64 5 1.65
4 0.330 0.577 0.504- 7 1.66 8 1.72
5 0.331 0.217 0.565- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.320 0.460- 12 1.48 11 1.48 2 1.63 1 1.64
7 0.285 0.516 0.652- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.489 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.72
9 0.335 0.106 0.663- 5 1.48
10 0.225 0.195 0.463- 5 1.49
11 0.652 0.298 0.320- 6 1.48
12 0.713 0.293 0.561- 6 1.48
13 0.146 0.546 0.697- 7 1.49
14 0.383 0.576 0.745- 7 1.48
15 0.389 0.811 0.527- 18 0.77
16 0.470 0.651 0.306- 8 1.48
17 0.589 0.715 0.500- 8 1.52
18 0.322 0.781 0.505- 15 0.77
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)
0.475106060 0.228347940 0.487148480
0.575031110 0.478062180 0.476947430
0.295795350 0.352254720 0.651682470
0.329772610 0.576754520 0.503735560
0.330776450 0.216777800 0.564946570
0.608129200 0.319785040 0.460101380
0.284629740 0.516177900 0.651899780
0.488720140 0.613138210 0.447724910
0.334744660 0.105730030 0.662991480
0.225313880 0.195077630 0.462526010
0.652252120 0.297889370 0.320216170
0.712788540 0.292512490 0.561313120
0.145590710 0.546098180 0.697134660
0.382620570 0.576246860 0.744903590
0.388830080 0.811091680 0.526831010
0.469641350 0.650820160 0.306034580
0.588628440 0.714598290 0.499640460
0.321714950 0.781154940 0.505280460
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)
0.47510606 0.22834794 0.48714848
0.57503111 0.47806218 0.47694743
0.29579535 0.35225472 0.65168247
0.32977261 0.57675452 0.50373556
0.33077645 0.21677780 0.56494657
0.60812920 0.31978504 0.46010138
0.28462974 0.51617790 0.65189978
0.48872014 0.61313821 0.44772491
0.33474466 0.10573003 0.66299148
0.22531388 0.19507763 0.46252601
0.65225212 0.29788937 0.32021617
0.71278854 0.29251249 0.56131312
0.14559071 0.54609818 0.69713466
0.38262057 0.57624686 0.74490359
0.38883008 0.81109168 0.52683101
0.46964135 0.65082016 0.30603458
0.58862844 0.71459829 0.49964046
0.32171495 0.78115494 0.50528046
position of ions in cartesian coordinates (Angst):
4.75106060 2.28347940 4.87148480
5.75031110 4.78062180 4.76947430
2.95795350 3.52254720 6.51682470
3.29772610 5.76754520 5.03735560
3.30776450 2.16777800 5.64946570
6.08129200 3.19785040 4.60101380
2.84629740 5.16177900 6.51899780
4.88720140 6.13138210 4.47724910
3.34744660 1.05730030 6.62991480
2.25313880 1.95077630 4.62526010
6.52252120 2.97889370 3.20216170
7.12788540 2.92512490 5.61313120
1.45590710 5.46098180 6.97134660
3.82620570 5.76246860 7.44903590
3.88830080 8.11091680 5.26831010
4.69641350 6.50820160 3.06034580
5.88628440 7.14598290 4.99640460
3.21714950 7.81154940 5.05280460
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3706249E+03 (-0.1435038E+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 = 1148.28765844
-Hartree energ DENC = -2939.98589008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42477655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00688784
eigenvalues EBANDS = -270.81959566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.62487941 eV
energy without entropy = 370.63176725 energy(sigma->0) = 370.62717535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3669960E+03 (-0.3549638E+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 = 1148.28765844
-Hartree energ DENC = -2939.98589008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42477655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146940
eigenvalues EBANDS = -637.82396454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.62886776 eV
energy without entropy = 3.62739836 energy(sigma->0) = 3.62837796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9915828E+02 (-0.9881049E+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 = 1148.28765844
-Hartree energ DENC = -2939.98589008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42477655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01859466
eigenvalues EBANDS = -736.99937447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52941691 eV
energy without entropy = -95.54801157 energy(sigma->0) = -95.53561513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4775935E+01 (-0.4761431E+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 = 1148.28765844
-Hartree energ DENC = -2939.98589008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42477655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02614731
eigenvalues EBANDS = -741.78286210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30535189 eV
energy without entropy = -100.33149920 energy(sigma->0) = -100.31406766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9907670E-01 (-0.9902801E-01)
number of electron 49.9999897 magnetization
augmentation part 2.6882507 magnetization
Broyden mixing:
rms(total) = 0.22544E+01 rms(broyden)= 0.22535E+01
rms(prec ) = 0.27566E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -2939.98589008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42477655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02575375
eigenvalues EBANDS = -741.88154524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40442859 eV
energy without entropy = -100.43018234 energy(sigma->0) = -100.41301317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8567852E+01 (-0.3033703E+01)
number of electron 49.9999912 magnetization
augmentation part 2.1213551 magnetization
Broyden mixing:
rms(total) = 0.11808E+01 rms(broyden)= 0.11805E+01
rms(prec ) = 0.13126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3041.32117183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14209286
PAW double counting = 3134.79943253 -3073.16108408
entropy T*S EENTRO = 0.01854826
eigenvalues EBANDS = -637.23720354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.83657616 eV
energy without entropy = -91.85512442 energy(sigma->0) = -91.84275891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8342043E+00 (-0.1759542E+00)
number of electron 49.9999913 magnetization
augmentation part 2.0314888 magnetization
Broyden mixing:
rms(total) = 0.48104E+00 rms(broyden)= 0.48097E+00
rms(prec ) = 0.58624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.1226 1.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3067.98373561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26206522
PAW double counting = 4822.47049193 -4760.95059819
entropy T*S EENTRO = 0.01635676
eigenvalues EBANDS = -611.73976159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00237184 eV
energy without entropy = -91.01872860 energy(sigma->0) = -91.00782410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3774538E+00 (-0.5637811E-01)
number of electron 49.9999913 magnetization
augmentation part 2.0542682 magnetization
Broyden mixing:
rms(total) = 0.16608E+00 rms(broyden)= 0.16606E+00
rms(prec ) = 0.22719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1828 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3083.42514854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49987882
PAW double counting = 5555.32777917 -5493.80558125
entropy T*S EENTRO = 0.01481237
eigenvalues EBANDS = -597.15946827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62491806 eV
energy without entropy = -90.63973043 energy(sigma->0) = -90.62985551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8872316E-01 (-0.1289349E-01)
number of electron 49.9999913 magnetization
augmentation part 2.0549271 magnetization
Broyden mixing:
rms(total) = 0.42845E-01 rms(broyden)= 0.42822E-01
rms(prec ) = 0.87294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
2.3818 1.0885 1.0885 1.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3099.79722521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50860544
PAW double counting = 5853.22839619 -5791.76278515
entropy T*S EENTRO = 0.01453808
eigenvalues EBANDS = -581.65053390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53619490 eV
energy without entropy = -90.55073298 energy(sigma->0) = -90.54104093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1012455E-01 (-0.3583129E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0464117 magnetization
Broyden mixing:
rms(total) = 0.28538E-01 rms(broyden)= 0.28528E-01
rms(prec ) = 0.54622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
2.5060 2.5060 0.9579 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3108.69920393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85734464
PAW double counting = 5872.06102115 -5810.60636970
entropy T*S EENTRO = 0.01475562
eigenvalues EBANDS = -573.07642777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52607035 eV
energy without entropy = -90.54082597 energy(sigma->0) = -90.53098889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4127035E-02 (-0.9761015E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0523607 magnetization
Broyden mixing:
rms(total) = 0.15218E-01 rms(broyden)= 0.15210E-01
rms(prec ) = 0.31089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
2.6976 1.9229 1.5826 0.9862 1.1691 1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3111.50970615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82673198
PAW double counting = 5791.94952114 -5730.45284742
entropy T*S EENTRO = 0.01486223
eigenvalues EBANDS = -570.28156880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53019739 eV
energy without entropy = -90.54505962 energy(sigma->0) = -90.53515147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2485305E-02 (-0.2821840E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0497666 magnetization
Broyden mixing:
rms(total) = 0.82210E-02 rms(broyden)= 0.82181E-02
rms(prec ) = 0.19882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
3.3537 2.4600 1.9891 1.1178 1.1178 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3114.20356246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93121724
PAW double counting = 5818.39463405 -5756.90215877
entropy T*S EENTRO = 0.01479623
eigenvalues EBANDS = -567.69041863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53268269 eV
energy without entropy = -90.54747893 energy(sigma->0) = -90.53761477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3907738E-02 (-0.1690967E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0510193 magnetization
Broyden mixing:
rms(total) = 0.69235E-02 rms(broyden)= 0.69219E-02
rms(prec ) = 0.11913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
3.5588 2.3983 2.3983 0.9392 1.1249 1.1249 1.1337 1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3115.81196397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92283368
PAW double counting = 5801.33753064 -5739.83223816
entropy T*S EENTRO = 0.01479907
eigenvalues EBANDS = -566.09036134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53659043 eV
energy without entropy = -90.55138950 energy(sigma->0) = -90.54152346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3414006E-02 (-0.1043777E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0501056 magnetization
Broyden mixing:
rms(total) = 0.38956E-02 rms(broyden)= 0.38919E-02
rms(prec ) = 0.69191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
5.2466 2.6722 2.2188 1.3706 0.9196 1.0993 1.0993 1.0557 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3116.67402563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94013436
PAW double counting = 5810.23905644 -5748.73805566
entropy T*S EENTRO = 0.01487418
eigenvalues EBANDS = -565.24479777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54000444 eV
energy without entropy = -90.55487862 energy(sigma->0) = -90.54496250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1823708E-02 (-0.2927264E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0495228 magnetization
Broyden mixing:
rms(total) = 0.36899E-02 rms(broyden)= 0.36890E-02
rms(prec ) = 0.54015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9138
5.9475 2.7480 2.3300 1.8605 0.9588 0.9588 1.1067 1.1067 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3116.95696704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94149940
PAW double counting = 5813.03044083 -5751.53053145
entropy T*S EENTRO = 0.01485115
eigenvalues EBANDS = -564.96393069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54182815 eV
energy without entropy = -90.55667930 energy(sigma->0) = -90.54677853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.1595451E-02 (-0.3696508E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0497796 magnetization
Broyden mixing:
rms(total) = 0.17995E-02 rms(broyden)= 0.17971E-02
rms(prec ) = 0.27691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0187
6.8267 3.2453 2.5852 1.9865 1.2965 1.1374 1.1374 0.9571 0.9061 1.0637
1.0637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3116.98969121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93624849
PAW double counting = 5811.60117121 -5750.10078272
entropy T*S EENTRO = 0.01481641
eigenvalues EBANDS = -564.92799540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54342360 eV
energy without entropy = -90.55824000 energy(sigma->0) = -90.54836240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.7181871E-03 (-0.1071353E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0502247 magnetization
Broyden mixing:
rms(total) = 0.13014E-02 rms(broyden)= 0.13007E-02
rms(prec ) = 0.16763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.1716 3.5223 2.5673 2.1046 1.5618 1.1311 1.1311 0.9238 0.9930 0.9930
1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3116.89533480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93035612
PAW double counting = 5810.35957186 -5748.85838597
entropy T*S EENTRO = 0.01481957
eigenvalues EBANDS = -565.01797821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54414178 eV
energy without entropy = -90.55896135 energy(sigma->0) = -90.54908164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2208798E-03 (-0.2036263E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0502052 magnetization
Broyden mixing:
rms(total) = 0.84555E-03 rms(broyden)= 0.84548E-03
rms(prec ) = 0.10950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1081
7.5375 4.2984 2.6696 2.5668 1.8243 1.0646 1.0646 1.1571 1.1571 1.1021
1.1021 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3116.87052389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92916043
PAW double counting = 5810.08185508 -5748.58058547
entropy T*S EENTRO = 0.01481706
eigenvalues EBANDS = -565.04189550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54436266 eV
energy without entropy = -90.55917973 energy(sigma->0) = -90.54930169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1346349E-03 (-0.2368957E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0500299 magnetization
Broyden mixing:
rms(total) = 0.21048E-03 rms(broyden)= 0.20985E-03
rms(prec ) = 0.31176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1052
7.6651 4.5224 2.5656 2.5656 1.9166 1.9166 1.0553 1.0553 1.1455 1.1455
1.0388 1.0388 0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3116.86647680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92937855
PAW double counting = 5810.60656027 -5749.10550766
entropy T*S EENTRO = 0.01482365
eigenvalues EBANDS = -565.04608495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54449730 eV
energy without entropy = -90.55932095 energy(sigma->0) = -90.54943852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2771989E-04 (-0.6054673E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0500288 magnetization
Broyden mixing:
rms(total) = 0.36923E-03 rms(broyden)= 0.36908E-03
rms(prec ) = 0.45541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0960
7.8548 4.7710 2.6833 2.6833 2.3345 1.7766 1.0716 1.0716 1.1532 1.1532
1.0817 1.0817 0.9199 0.9199 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3116.87377422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92979698
PAW double counting = 5810.91830712 -5749.41732582
entropy T*S EENTRO = 0.01482367
eigenvalues EBANDS = -565.03916239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54452502 eV
energy without entropy = -90.55934869 energy(sigma->0) = -90.54946624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.9274449E-05 (-0.1377870E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0500288 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.28765844
-Hartree energ DENC = -3116.87520849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92989410
PAW double counting = 5810.72805965 -5749.22708097
entropy T*S EENTRO = 0.01482203
eigenvalues EBANDS = -565.03783026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54453429 eV
energy without entropy = -90.55935632 energy(sigma->0) = -90.54947497
--------------------------------------------------------------------------------------------------------
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 -79.7338 2 -79.7176 3 -79.6538 4 -79.5117 5 -93.1188
6 -93.0743 7 -93.1213 8 -93.3348 9 -39.6499 10 -39.6281
11 -39.6684 12 -39.6664 13 -39.8091 14 -39.6214 15 -40.6203
16 -39.7634 17 -39.6436 18 -40.7514
E-fermi : -5.6863 XC(G=0): -2.5621 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3062 2.00000
2 -23.7845 2.00000
3 -23.6814 2.00000
4 -23.1286 2.00000
5 -14.2290 2.00000
6 -13.1896 2.00000
7 -12.8235 2.00000
8 -11.0606 2.00000
9 -10.6384 2.00000
10 -9.7892 2.00000
11 -9.5800 2.00000
12 -9.2904 2.00000
13 -9.1888 2.00000
14 -8.8566 2.00000
15 -8.6862 2.00000
16 -8.3816 2.00000
17 -8.1679 2.00000
18 -7.5373 2.00000
19 -7.4026 2.00000
20 -7.1715 2.00000
21 -6.9828 2.00000
22 -6.4588 2.00000
23 -6.1942 2.00194
24 -6.1302 2.00740
25 -5.8432 1.97173
26 0.0860 0.00000
27 0.2262 0.00000
28 0.4513 0.00000
29 0.5719 0.00000
30 0.7763 0.00000
31 1.2026 0.00000
32 1.3701 0.00000
33 1.4816 0.00000
34 1.5788 0.00000
35 1.6259 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3066 2.00000
2 -23.7849 2.00000
3 -23.6819 2.00000
4 -23.1292 2.00000
5 -14.2292 2.00000
6 -13.1899 2.00000
7 -12.8239 2.00000
8 -11.0613 2.00000
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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
13.687 -16.771 -0.038 -0.025 0.004 0.047 0.031 -0.005
-16.771 20.579 0.048 0.031 -0.005 -0.061 -0.039 0.006
-0.038 0.048 -10.261 0.010 -0.047 12.676 -0.013 0.062
-0.025 0.031 0.010 -10.250 0.052 -0.013 12.662 -0.069
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.064 -0.070 0.424 0.018 -0.019 0.080
------------------------ 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 412.26181 1298.61835 -562.59465 -55.59490 -85.37165 -585.81829
Hartree 1052.47215 1732.02536 332.37213 -44.96789 -59.91155 -390.03827
E(xc) -204.32872 -203.88489 -205.06161 -0.04790 0.04146 -0.44892
Local -2037.21749 -3589.77592 -364.27180 100.26112 145.32986 960.80077
n-local 15.54411 14.21804 15.18744 1.46169 -1.49331 0.32351
augment 7.21912 6.98058 8.00822 -0.16691 0.15235 0.49666
Kinetic 740.62900 735.53503 766.14731 -3.27284 1.87660 15.94956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8869573 1.2496023 -2.6799011 -2.3276280 0.6237550 1.2650091
in kB -9.4319496 2.0020845 -4.2936767 -3.7292729 0.9993660 2.0267690
external PRESSURE = -3.9078473 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.190E+03 0.774E+02 0.486E+02 -.205E+03 -.875E+02 -.168E+01 0.153E+02 0.101E+02 0.106E-03 -.561E-03 -.149E-03
-.184E+03 -.651E+02 0.190E+02 0.196E+03 0.704E+02 -.910E+01 -.116E+02 -.532E+01 -.100E+02 -.159E-03 0.589E-03 0.573E-04
0.119E+03 0.692E+02 -.173E+03 -.124E+03 -.751E+02 0.189E+03 0.498E+01 0.589E+01 -.168E+02 -.307E-03 0.985E-04 0.890E-03
0.149E+03 -.118E+03 0.943E+02 -.166E+03 0.122E+03 -.113E+03 0.177E+02 -.478E+01 0.188E+02 0.117E-02 0.197E-03 0.738E-03
0.101E+03 0.153E+03 -.863E+01 -.103E+03 -.156E+03 0.874E+01 0.243E+01 0.287E+01 -.323E-02 0.104E-03 0.514E-03 0.468E-03
-.171E+03 0.805E+02 0.549E+02 0.174E+03 -.804E+02 -.557E+02 -.274E+01 -.178E+00 0.706E+00 -.302E-03 0.507E-05 0.848E-04
0.986E+02 -.909E+02 -.140E+03 -.976E+02 0.928E+02 0.143E+03 -.695E+00 -.206E+01 -.319E+01 -.594E-04 -.119E-02 0.119E-02
-.534E+02 -.156E+03 0.827E+02 0.579E+02 0.157E+03 -.868E+02 -.516E+01 -.131E+01 0.425E+01 0.996E-03 0.133E-03 -.181E-03
0.757E+01 0.406E+02 -.320E+02 -.743E+01 -.430E+02 0.342E+02 -.670E-01 0.240E+01 -.215E+01 -.441E-05 -.141E-04 0.289E-04
0.409E+02 0.216E+02 0.306E+02 -.432E+02 -.221E+02 -.328E+02 0.226E+01 0.467E+00 0.219E+01 0.235E-04 -.197E-04 0.317E-04
-.278E+02 0.144E+02 0.473E+02 0.288E+02 -.150E+02 -.503E+02 -.943E+00 0.440E+00 0.303E+01 0.608E-05 -.269E-04 -.342E-04
-.451E+02 0.162E+02 -.256E+02 0.474E+02 -.169E+02 0.279E+02 -.228E+01 0.539E+00 -.221E+01 -.139E-04 0.840E-05 0.150E-04
0.460E+02 -.166E+02 -.246E+02 -.489E+02 0.174E+02 0.252E+02 0.294E+01 -.577E+00 -.104E+01 0.407E-04 -.581E-04 0.113E-03
-.166E+02 -.254E+02 -.490E+02 0.189E+02 0.266E+02 0.513E+02 -.212E+01 -.132E+01 -.199E+01 -.182E-04 -.168E-04 0.577E-04
-.130E+02 -.347E+02 -.875E+01 0.168E+02 0.372E+02 0.101E+02 -.418E+01 -.199E+01 -.146E+01 0.311E-04 0.791E-04 0.116E-04
-.143E+01 -.228E+02 0.513E+02 0.886E+00 0.235E+02 -.545E+02 0.393E+00 -.881E+00 0.309E+01 0.728E-04 0.587E-04 -.650E-05
-.351E+02 -.388E+02 -.720E+01 0.364E+02 0.407E+02 0.848E+01 -.212E+01 -.193E+01 -.910E+00 -.108E-03 -.963E-05 -.376E-04
0.310E+02 -.268E+02 0.760E+01 -.350E+02 0.255E+02 -.882E+01 0.439E+01 0.193E+01 0.133E+01 0.126E-03 0.211E-03 0.479E-04
-----------------------------------------------------------------------------------------------
-.148E+01 -.950E+01 -.368E+01 -.355E-13 0.320E-13 -.924E-13 0.147E+01 0.950E+01 0.367E+01 0.171E-02 -.299E-05 0.333E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75106 2.28348 4.87148 -0.113339 -0.138395 0.086849
5.75031 4.78062 4.76947 0.052031 0.026516 -0.126869
2.95795 3.52255 6.51682 0.068057 -0.053196 -0.042484
3.29773 5.76755 5.03736 0.897721 -0.124541 -0.116348
3.30776 2.16778 5.64947 -0.105418 0.101956 0.112578
6.08129 3.19785 4.60101 0.117896 -0.081219 -0.092889
2.84630 5.16178 6.51900 0.287385 -0.138205 -0.116154
4.88720 6.13138 4.47725 -0.618234 -0.133574 0.171034
3.34745 1.05730 6.62991 0.077983 -0.096970 0.004398
2.25314 1.95078 4.62526 -0.004320 -0.002525 -0.050460
6.52252 2.97889 3.20216 0.068509 -0.172219 -0.042176
7.12789 2.92512 5.61313 0.079615 -0.215137 0.013973
1.45591 5.46098 6.97135 0.054808 0.177955 -0.372204
3.82621 5.76247 7.44904 0.102506 -0.063796 0.367935
3.88830 8.11092 5.26831 -0.421994 0.495486 -0.090579
4.69641 6.50820 3.06035 -0.147186 -0.192070 -0.191748
5.88628 7.14598 4.99640 -0.776088 -0.021739 0.374976
3.21715 7.81155 5.05280 0.380067 0.631673 0.110169
-----------------------------------------------------------------------------------
total drift: -0.012470 -0.007091 -0.006923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5445342931 eV
energy without entropy= -90.5593563195 energy(sigma->0) = -90.54947497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.218
2 1.236 2.991 0.005 4.232
3 1.236 2.974 0.005 4.214
4 1.245 2.929 0.006 4.180
5 0.672 0.955 0.306 1.933
6 0.674 0.969 0.319 1.962
7 0.673 0.956 0.299 1.929
8 0.670 0.926 0.281 1.877
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.149
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.68 1.23 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 153.846
User time (sec): 152.547
System time (sec): 1.300
Elapsed time (sec): 154.086
Maximum memory used (kb): 887276.
Average memory used (kb): N/A
Minor page faults: 135383
Major page faults: 0
Voluntary context switches: 3502