./iterations/neb0_image07_iter284_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 09:45:43
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 0.481 0.203 0.503- 6 1.64 5 1.64
2 0.570 0.450 0.434- 6 1.64 8 1.64
3 0.318 0.358 0.654- 5 1.64 7 1.64
4 0.351 0.586 0.511- 7 1.64 8 1.65
5 0.340 0.210 0.587- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.611 0.292 0.455- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.289 0.519 0.648- 14 1.48 13 1.48 3 1.64 4 1.64
8 0.496 0.596 0.433- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.341 0.112 0.698- 5 1.48
10 0.232 0.183 0.488- 5 1.48
11 0.662 0.243 0.325- 6 1.48
12 0.713 0.284 0.562- 6 1.48
13 0.142 0.541 0.652- 7 1.48
14 0.356 0.584 0.763- 7 1.48
15 0.340 0.911 0.485- 18 0.75
16 0.471 0.637 0.292- 8 1.49
17 0.588 0.691 0.500- 8 1.49
18 0.308 0.873 0.542- 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)
0.481364930 0.202903710 0.502832400
0.569815990 0.449511100 0.433931330
0.317719980 0.357759200 0.653902770
0.351121240 0.585681220 0.510821880
0.340024860 0.210036290 0.586515200
0.610719670 0.292432540 0.455358480
0.288855960 0.519396550 0.647711440
0.496161440 0.595904450 0.432867410
0.341080190 0.112372780 0.697755480
0.232299000 0.182770700 0.488255520
0.661584090 0.243049120 0.325117150
0.713297150 0.283556560 0.562278360
0.142203570 0.541002130 0.652182190
0.356369910 0.584280010 0.762505810
0.339937270 0.911109120 0.485239520
0.470800310 0.636773770 0.292211680
0.588473390 0.691460810 0.499938200
0.308256810 0.872517830 0.541632890
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)
0.48136493 0.20290371 0.50283240
0.56981599 0.44951110 0.43393133
0.31771998 0.35775920 0.65390277
0.35112124 0.58568122 0.51082188
0.34002486 0.21003629 0.58651520
0.61071967 0.29243254 0.45535848
0.28885596 0.51939655 0.64771144
0.49616144 0.59590445 0.43286741
0.34108019 0.11237278 0.69775548
0.23229900 0.18277070 0.48825552
0.66158409 0.24304912 0.32511715
0.71329715 0.28355656 0.56227836
0.14220357 0.54100213 0.65218219
0.35636991 0.58428001 0.76250581
0.33993727 0.91110912 0.48523952
0.47080031 0.63677377 0.29221168
0.58847339 0.69146081 0.49993820
0.30825681 0.87251783 0.54163289
position of ions in cartesian coordinates (Angst):
4.81364930 2.02903710 5.02832400
5.69815990 4.49511100 4.33931330
3.17719980 3.57759200 6.53902770
3.51121240 5.85681220 5.10821880
3.40024860 2.10036290 5.86515200
6.10719670 2.92432540 4.55358480
2.88855960 5.19396550 6.47711440
4.96161440 5.95904450 4.32867410
3.41080190 1.12372780 6.97755480
2.32299000 1.82770700 4.88255520
6.61584090 2.43049120 3.25117150
7.13297150 2.83556560 5.62278360
1.42203570 5.41002130 6.52182190
3.56369910 5.84280010 7.62505810
3.39937270 9.11109120 4.85239520
4.70800310 6.36773770 2.92211680
5.88473390 6.91460810 4.99938200
3.08256810 8.72517830 5.41632890
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3756451E+03 (-0.1428764E+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 = 1093.73650023
-Hartree energ DENC = -2884.18059401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13966310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00997576
eigenvalues EBANDS = -266.78525698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.64510609 eV
energy without entropy = 375.63513033 energy(sigma->0) = 375.64178084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3706323E+03 (-0.3592557E+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 = 1093.73650023
-Hartree energ DENC = -2884.18059401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13966310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00477508
eigenvalues EBANDS = -637.41231969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.01284270 eV
energy without entropy = 5.00806762 energy(sigma->0) = 5.01125101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1013850E+03 (-0.1010704E+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 = 1093.73650023
-Hartree energ DENC = -2884.18059401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13966310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01358516
eigenvalues EBANDS = -738.80610872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37213624 eV
energy without entropy = -96.38572140 energy(sigma->0) = -96.37666463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4857108E+01 (-0.4845745E+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 = 1093.73650023
-Hartree energ DENC = -2884.18059401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13966310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01574107
eigenvalues EBANDS = -743.66537235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22924397 eV
energy without entropy = -101.24498504 energy(sigma->0) = -101.23449099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9699645E-01 (-0.9695777E-01)
number of electron 50.0000041 magnetization
augmentation part 2.7064066 magnetization
Broyden mixing:
rms(total) = 0.22778E+01 rms(broyden)= 0.22769E+01
rms(prec ) = 0.27806E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -2884.18059401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13966310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01553085
eigenvalues EBANDS = -743.76215857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32624041 eV
energy without entropy = -101.34177126 energy(sigma->0) = -101.33141736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8694593E+01 (-0.3100745E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1406025 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -2986.40152381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97665429
PAW double counting = 3166.67444905 -3105.07906873
entropy T*S EENTRO = 0.01732621
eigenvalues EBANDS = -638.19113564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63164721 eV
energy without entropy = -92.64897342 energy(sigma->0) = -92.63742261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8790097E+00 (-0.1708541E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0537901 magnetization
Broyden mixing:
rms(total) = 0.47946E+00 rms(broyden)= 0.47939E+00
rms(prec ) = 0.58358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.1141 1.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3013.25805728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18138754
PAW double counting = 4900.44529201 -4838.98908689
entropy T*S EENTRO = 0.01508269
eigenvalues EBANDS = -612.51890698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75263748 eV
energy without entropy = -91.76772017 energy(sigma->0) = -91.75766504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3798444E+00 (-0.5449896E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0725531 magnetization
Broyden mixing:
rms(total) = 0.16149E+00 rms(broyden)= 0.16148E+00
rms(prec ) = 0.22127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1910 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3029.08700447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49199986
PAW double counting = 5679.23115813 -5617.79154400
entropy T*S EENTRO = 0.01359613
eigenvalues EBANDS = -597.60265020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37279312 eV
energy without entropy = -91.38638925 energy(sigma->0) = -91.37732516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8387376E-01 (-0.1274764E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0741944 magnetization
Broyden mixing:
rms(total) = 0.42298E-01 rms(broyden)= 0.42279E-01
rms(prec ) = 0.86312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
2.4533 1.0951 1.0951 1.6933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3044.91285624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49068652
PAW double counting = 5976.28636686 -5914.90285723
entropy T*S EENTRO = 0.01349176
eigenvalues EBANDS = -582.63540246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28891936 eV
energy without entropy = -91.30241113 energy(sigma->0) = -91.29341662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9755352E-02 (-0.4375087E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0643499 magnetization
Broyden mixing:
rms(total) = 0.29642E-01 rms(broyden)= 0.29631E-01
rms(prec ) = 0.53052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
2.5071 2.5071 0.9568 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3055.05547196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88416270
PAW double counting = 5990.06324653 -5928.69239914
entropy T*S EENTRO = 0.01377938
eigenvalues EBANDS = -572.86413295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27916401 eV
energy without entropy = -91.29294339 energy(sigma->0) = -91.28375714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4956075E-02 (-0.1298308E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0715891 magnetization
Broyden mixing:
rms(total) = 0.15544E-01 rms(broyden)= 0.15536E-01
rms(prec ) = 0.30529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
2.8682 2.0316 2.0316 0.9443 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3056.39874931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78345731
PAW double counting = 5902.94600772 -5841.52672283
entropy T*S EENTRO = 0.01378066
eigenvalues EBANDS = -571.47354506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28412008 eV
energy without entropy = -91.29790074 energy(sigma->0) = -91.28871364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3123418E-02 (-0.2985033E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0714694 magnetization
Broyden mixing:
rms(total) = 0.10727E-01 rms(broyden)= 0.10727E-01
rms(prec ) = 0.18742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
3.9278 2.5391 2.1592 1.1684 1.1684 0.9380 1.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3059.57106348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89333009
PAW double counting = 5928.79251304 -5867.37161692
entropy T*S EENTRO = 0.01375692
eigenvalues EBANDS = -568.41581458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28724350 eV
energy without entropy = -91.30100042 energy(sigma->0) = -91.29182914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.3982679E-02 (-0.2351259E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0680323 magnetization
Broyden mixing:
rms(total) = 0.54230E-02 rms(broyden)= 0.54178E-02
rms(prec ) = 0.92724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
4.2428 2.3871 2.3247 1.3481 0.9527 1.1127 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3061.40656308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91872373
PAW double counting = 5931.52950078 -5870.11173632
entropy T*S EENTRO = 0.01381584
eigenvalues EBANDS = -566.60661856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29122618 eV
energy without entropy = -91.30504202 energy(sigma->0) = -91.29583146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3484871E-02 (-0.9704119E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0699891 magnetization
Broyden mixing:
rms(total) = 0.32839E-02 rms(broyden)= 0.32813E-02
rms(prec ) = 0.54548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
5.8171 2.7098 2.3908 1.8448 1.1244 1.1244 0.9162 0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3061.51419100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90051559
PAW double counting = 5929.43290721 -5868.01175535
entropy T*S EENTRO = 0.01386462
eigenvalues EBANDS = -566.48770355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29471105 eV
energy without entropy = -91.30857567 energy(sigma->0) = -91.29933259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1416483E-02 (-0.2104205E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0693897 magnetization
Broyden mixing:
rms(total) = 0.22662E-02 rms(broyden)= 0.22655E-02
rms(prec ) = 0.35913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
6.1141 2.7632 2.1246 2.1246 1.1450 1.1450 0.9437 0.9437 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3061.78077938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90687391
PAW double counting = 5932.81750805 -5871.39927322
entropy T*S EENTRO = 0.01386792
eigenvalues EBANDS = -566.22597625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29612754 eV
energy without entropy = -91.30999546 energy(sigma->0) = -91.30075018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7430592E-03 (-0.1339955E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0693525 magnetization
Broyden mixing:
rms(total) = 0.10241E-02 rms(broyden)= 0.10225E-02
rms(prec ) = 0.20011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0210
6.8912 3.2670 2.5185 2.0450 1.2626 1.1627 1.1627 0.9435 0.9435 1.0170
1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3061.70300207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90023620
PAW double counting = 5929.94438306 -5868.52471956
entropy T*S EENTRO = 0.01383752
eigenvalues EBANDS = -566.29925717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29687060 eV
energy without entropy = -91.31070812 energy(sigma->0) = -91.30148310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.6852865E-03 (-0.6898877E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0691833 magnetization
Broyden mixing:
rms(total) = 0.12559E-02 rms(broyden)= 0.12557E-02
rms(prec ) = 0.16609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0019
7.1625 3.5498 2.5819 1.9328 1.9328 1.1493 1.1493 0.9262 0.9262 0.9489
0.9489 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3061.73364713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90196345
PAW double counting = 5931.32473757 -5869.90544523
entropy T*S EENTRO = 0.01383632
eigenvalues EBANDS = -566.27065229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29755588 eV
energy without entropy = -91.31139220 energy(sigma->0) = -91.30216799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1572045E-03 (-0.9163310E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0691595 magnetization
Broyden mixing:
rms(total) = 0.81044E-03 rms(broyden)= 0.81041E-03
rms(prec ) = 0.10807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1288
7.5717 4.4210 2.6330 2.6330 1.9073 1.0723 1.0723 1.1665 1.1665 1.1709
0.9492 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3061.71664174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90127177
PAW double counting = 5930.21473509 -5868.79527572
entropy T*S EENTRO = 0.01384234
eigenvalues EBANDS = -566.28729626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29771309 eV
energy without entropy = -91.31155542 energy(sigma->0) = -91.30232720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1490719E-03 (-0.4493899E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0691433 magnetization
Broyden mixing:
rms(total) = 0.61124E-03 rms(broyden)= 0.61029E-03
rms(prec ) = 0.78653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
7.5736 4.4951 2.6123 2.6123 1.8874 1.0701 1.0701 1.1610 1.1610 1.2873
0.9338 0.9609 0.9609 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3061.68449512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89977867
PAW double counting = 5928.83441730 -5867.41492504
entropy T*S EENTRO = 0.01385612
eigenvalues EBANDS = -566.31814552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29786216 eV
energy without entropy = -91.31171828 energy(sigma->0) = -91.30248086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8666890E-05 (-0.3531422E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0691433 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.73650023
-Hartree energ DENC = -3061.68902944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89999957
PAW double counting = 5929.13603402 -5867.71658631
entropy T*S EENTRO = 0.01384959
eigenvalues EBANDS = -566.31378969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29787083 eV
energy without entropy = -91.31172042 energy(sigma->0) = -91.30248736
--------------------------------------------------------------------------------------------------------
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 -79.6775 2 -79.6915 3 -79.7205 4 -79.7182 5 -93.1028
6 -93.1201 7 -93.1463 8 -93.1620 9 -39.6809 10 -39.6037
11 -39.6767 12 -39.6094 13 -39.7503 14 -39.6591 15 -40.4529
16 -39.6796 17 -39.6542 18 -40.4575
E-fermi : -5.6527 XC(G=0): -2.5784 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3114 2.00000
2 -23.8039 2.00000
3 -23.7470 2.00000
4 -23.2304 2.00000
5 -14.3207 2.00000
6 -13.2258 2.00000
7 -12.9536 2.00000
8 -11.0968 2.00000
9 -10.2863 2.00000
10 -9.5680 2.00000
11 -9.2645 2.00000
12 -9.2117 2.00000
13 -9.2052 2.00000
14 -9.0651 2.00000
15 -8.7269 2.00000
16 -8.6360 2.00000
17 -8.2187 2.00000
18 -7.6062 2.00000
19 -7.3919 2.00000
20 -7.2578 2.00000
21 -7.0929 2.00000
22 -6.8261 2.00000
23 -6.1430 2.00286
24 -6.1364 2.00331
25 -5.8159 1.98812
26 0.1737 0.00000
27 0.3599 0.00000
28 0.5556 0.00000
29 0.5939 0.00000
30 0.8283 0.00000
31 1.3154 0.00000
32 1.3873 0.00000
33 1.5275 0.00000
34 1.5720 0.00000
35 1.8245 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3119 2.00000
2 -23.8044 2.00000
3 -23.7474 2.00000
4 -23.2308 2.00000
5 -14.3208 2.00000
6 -13.2261 2.00000
7 -12.9541 2.00000
8 -11.0974 2.00000
9 -10.2848 2.00000
10 -9.5694 2.00000
11 -9.2644 2.00000
12 -9.2129 2.00000
13 -9.2067 2.00000
14 -9.0659 2.00000
15 -8.7261 2.00000
16 -8.6367 2.00000
17 -8.2188 2.00000
18 -7.6073 2.00000
19 -7.3927 2.00000
20 -7.2589 2.00000
21 -7.0940 2.00000
22 -6.8273 2.00000
23 -6.1426 2.00289
24 -6.1350 2.00341
25 -5.8218 2.00163
26 0.3070 0.00000
27 0.3350 0.00000
28 0.5545 0.00000
29 0.7434 0.00000
30 0.8234 0.00000
31 0.9159 0.00000
32 1.4225 0.00000
33 1.4785 0.00000
34 1.5536 0.00000
35 1.7968 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3118 2.00000
2 -23.8044 2.00000
3 -23.7474 2.00000
4 -23.2309 2.00000
5 -14.3202 2.00000
6 -13.2262 2.00000
7 -12.9560 2.00000
8 -11.0952 2.00000
9 -10.2355 2.00000
10 -9.6282 2.00000
11 -9.4632 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3117 2.00000
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band No. band energies occupation
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band No. band energies occupation
1 -24.3114 2.00000
2 -23.8040 2.00000
3 -23.7471 2.00000
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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
13.678 -16.759 -0.045 -0.017 0.005 0.057 0.022 -0.006
-16.759 20.564 0.057 0.022 -0.007 -0.072 -0.028 0.008
-0.045 0.057 -10.249 0.012 -0.035 12.661 -0.016 0.047
-0.017 0.022 0.012 -10.248 0.063 -0.016 12.659 -0.085
0.005 -0.007 -0.035 0.063 -10.342 0.047 -0.085 12.785
0.057 -0.072 12.661 -0.016 0.047 -15.559 0.022 -0.064
0.022 -0.028 -0.016 12.659 -0.085 0.022 -15.556 0.114
-0.006 0.008 0.047 -0.085 12.785 -0.064 0.114 -15.725
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.160 0.059 -0.019 0.065 0.024 -0.008
0.573 0.140 0.147 0.056 -0.017 0.030 0.011 -0.004
0.160 0.147 2.267 -0.026 0.071 0.283 -0.017 0.049
0.059 0.056 -0.026 2.286 -0.115 -0.017 0.285 -0.085
-0.019 -0.017 0.071 -0.115 2.466 0.049 -0.085 0.412
0.065 0.030 0.283 -0.017 0.049 0.039 -0.005 0.014
0.024 0.011 -0.017 0.285 -0.085 -0.005 0.041 -0.024
-0.008 -0.004 0.049 -0.085 0.412 0.014 -0.024 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 228.90131 1340.83001 -475.99686 -134.44902 -139.20907 -686.24490
Hartree 906.18007 1766.80570 388.72184 -89.78010 -85.01863 -443.53403
E(xc) -204.64685 -203.98218 -205.01289 -0.11414 -0.17384 -0.61393
Local -1712.60719 -3663.89496 -504.61090 220.79545 216.96506 1106.10725
n-local 15.02232 13.06997 15.52165 0.71925 0.02110 0.41387
augment 7.59567 7.03548 8.11436 0.07332 0.21931 0.76748
Kinetic 749.27050 729.98568 763.05097 2.63048 7.49956 23.45451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7511167 -2.6172424 -2.6787636 -0.1247612 0.3034816 0.3502334
in kB -4.4077768 -4.1932864 -4.2918544 -0.1998895 0.4862314 0.5611360
external PRESSURE = -4.2976392 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.190E+03 0.481E+02 0.506E+02 -.209E+03 -.551E+02 -.206E+01 0.185E+02 0.706E+01 -.478E-03 -.111E-02 0.267E-03
-.152E+03 -.477E+02 0.984E+02 0.159E+03 0.499E+02 -.103E+03 -.673E+01 -.222E+01 0.422E+01 0.579E-04 0.209E-03 -.204E-03
0.952E+02 0.424E+02 -.170E+03 -.941E+02 -.451E+02 0.184E+03 -.108E+01 0.289E+01 -.148E+02 0.201E-03 -.278E-03 0.165E-02
0.119E+03 -.153E+03 0.593E+02 -.134E+03 0.163E+03 -.710E+02 0.157E+02 -.106E+02 0.115E+02 -.941E-03 0.524E-03 0.297E-03
0.105E+03 0.140E+03 -.355E+02 -.108E+03 -.143E+03 0.355E+02 0.264E+01 0.252E+01 -.118E+00 -.748E-03 0.148E-02 0.139E-02
-.168E+03 0.759E+02 0.461E+02 0.172E+03 -.771E+02 -.463E+02 -.344E+01 0.132E+01 0.201E+00 0.745E-03 -.127E-02 0.107E-04
0.110E+03 -.892E+02 -.128E+03 -.111E+03 0.914E+02 0.130E+03 0.115E+01 -.236E+01 -.253E+01 0.121E-03 -.182E-02 0.699E-03
-.676E+02 -.148E+03 0.894E+02 0.694E+02 0.151E+03 -.908E+02 -.164E+01 -.295E+01 0.136E+01 -.504E-03 0.171E-02 -.233E-03
0.822E+01 0.360E+02 -.387E+02 -.814E+01 -.382E+02 0.411E+02 -.105E-01 0.213E+01 -.244E+01 -.757E-04 -.822E-04 0.185E-03
0.432E+02 0.208E+02 0.268E+02 -.456E+02 -.214E+02 -.290E+02 0.230E+01 0.592E+00 0.213E+01 -.156E-03 -.754E-05 -.141E-04
-.287E+02 0.212E+02 0.429E+02 0.298E+02 -.223E+02 -.458E+02 -.111E+01 0.104E+01 0.283E+01 0.178E-03 -.201E-03 -.330E-03
-.454E+02 0.103E+02 -.275E+02 0.477E+02 -.105E+02 0.298E+02 -.220E+01 0.197E+00 -.231E+01 0.237E-03 -.529E-04 0.245E-03
0.505E+02 -.143E+02 -.127E+02 -.537E+02 0.148E+02 0.127E+02 0.318E+01 -.455E+00 -.125E+00 -.119E-03 -.723E-04 0.164E-03
-.837E+01 -.263E+02 -.484E+02 0.987E+01 0.277E+02 0.510E+02 -.146E+01 -.142E+01 -.248E+01 0.320E-04 0.475E-04 0.212E-03
-.512E+00 -.867E+01 0.204E+02 0.258E+01 0.112E+02 -.241E+02 -.211E+01 -.255E+01 0.377E+01 0.146E-03 0.271E-04 -.462E-04
0.135E+01 -.233E+02 0.497E+02 -.195E+01 0.241E+02 -.527E+02 0.531E+00 -.878E+00 0.303E+01 -.135E-04 0.229E-03 -.299E-03
-.352E+02 -.376E+02 -.114E+02 0.371E+02 0.396E+02 0.129E+02 -.199E+01 -.203E+01 -.141E+01 0.380E-04 0.320E-03 0.570E-04
0.184E+02 0.384E+01 -.159E+02 -.205E+02 -.638E+01 0.195E+02 0.212E+01 0.259E+01 -.375E+01 0.539E-04 -.545E-04 0.157E-03
-----------------------------------------------------------------------------------------------
-.377E+01 -.627E+01 -.627E+01 -.817E-13 -.355E-13 -.178E-13 0.376E+01 0.627E+01 0.623E+01 -.122E-02 -.398E-03 0.421E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81365 2.02904 5.02832 0.044213 0.019940 -0.011051
5.69816 4.49511 4.33931 0.007079 0.035409 -0.018178
3.17720 3.57759 6.53903 0.012555 0.185842 0.072214
3.51121 5.85681 5.10822 0.053584 0.048028 -0.185898
3.40025 2.10036 5.86515 -0.055868 0.032491 -0.105423
6.10720 2.92433 4.55358 -0.012614 0.156543 0.032819
2.88856 5.19397 6.47711 0.046574 -0.142427 0.081079
4.96161 5.95904 4.32867 0.080532 -0.179565 -0.050191
3.41080 1.12373 6.97755 0.066973 -0.074767 0.030079
2.32299 1.82771 4.88256 -0.132181 -0.035887 -0.003104
6.61584 2.43049 3.25117 -0.034242 -0.145715 -0.016629
7.13297 2.83557 5.62278 0.099571 0.023571 0.026681
1.42204 5.41002 6.52182 -0.044631 0.058593 -0.118500
3.56370 5.84280 7.62506 0.036392 -0.030959 0.181586
3.39937 9.11109 4.85240 -0.035706 -0.028941 0.044830
4.70800 6.36774 2.92212 -0.074097 -0.011069 0.029707
5.88473 6.91461 4.99938 -0.099081 0.043556 0.087992
3.08257 8.72518 5.41633 0.040947 0.045358 -0.078012
-----------------------------------------------------------------------------------
total drift: -0.010515 0.004469 -0.029182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2978708254 eV
energy without entropy= -91.3117204197 energy(sigma->0) = -91.30248736
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.230 2.989 0.004 4.223
3 1.233 2.981 0.004 4.219
4 1.238 2.968 0.005 4.211
5 0.673 0.958 0.310 1.941
6 0.671 0.956 0.311 1.938
7 0.673 0.960 0.308 1.940
8 0.671 0.953 0.306 1.929
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.75 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 149.397
User time (sec): 148.577
System time (sec): 0.820
Elapsed time (sec): 149.548
Maximum memory used (kb): 880976.
Average memory used (kb): N/A
Minor page faults: 168818
Major page faults: 0
Voluntary context switches: 2356