./iterations/neb0_image03_iter197_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 05:41:03
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 0.458 0.264 0.493- 5 1.64 6 1.64
2 0.531 0.494 0.371- 6 1.64 8 1.66
3 0.307 0.350 0.700- 7 1.64 5 1.64
4 0.322 0.612 0.624- 18 0.97 7 1.66
5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.431- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.260 0.504 0.734- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.561 0.657 0.363- 15 1.49 16 1.49 17 1.49 2 1.66
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.491- 5 1.49
11 0.641 0.270 0.319- 6 1.49
12 0.684 0.376 0.539- 6 1.50
13 0.111 0.513 0.732- 7 1.49
14 0.318 0.536 0.866- 7 1.48
15 0.434 0.726 0.326- 8 1.49
16 0.663 0.682 0.256- 8 1.49
17 0.610 0.708 0.494- 8 1.49
18 0.259 0.649 0.560- 4 0.97
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)
0.458232790 0.263762420 0.492636920
0.530737040 0.493931830 0.370610290
0.306719860 0.350456910 0.699875840
0.321574780 0.611910410 0.624314880
0.324056960 0.236876570 0.582492840
0.582765790 0.350515090 0.430911990
0.259976870 0.503659340 0.734134990
0.561033370 0.656715310 0.362708960
0.339428870 0.105336670 0.649011300
0.206371530 0.239597920 0.491422490
0.640631560 0.269868060 0.319407360
0.683700230 0.375579370 0.538892390
0.111028290 0.513320320 0.732360180
0.317725910 0.536462500 0.866462980
0.434469560 0.725505530 0.325573700
0.662622650 0.681860540 0.256152230
0.610470120 0.708263500 0.493989000
0.258540050 0.648895770 0.560099430
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)
0.45823279 0.26376242 0.49263692
0.53073704 0.49393183 0.37061029
0.30671986 0.35045691 0.69987584
0.32157478 0.61191041 0.62431488
0.32405696 0.23687657 0.58249284
0.58276579 0.35051509 0.43091199
0.25997687 0.50365934 0.73413499
0.56103337 0.65671531 0.36270896
0.33942887 0.10533667 0.64901130
0.20637153 0.23959792 0.49142249
0.64063156 0.26986806 0.31940736
0.68370023 0.37557937 0.53889239
0.11102829 0.51332032 0.73236018
0.31772591 0.53646250 0.86646298
0.43446956 0.72550553 0.32557370
0.66262265 0.68186054 0.25615223
0.61047012 0.70826350 0.49398900
0.25854005 0.64889577 0.56009943
position of ions in cartesian coordinates (Angst):
4.58232790 2.63762420 4.92636920
5.30737040 4.93931830 3.70610290
3.06719860 3.50456910 6.99875840
3.21574780 6.11910410 6.24314880
3.24056960 2.36876570 5.82492840
5.82765790 3.50515090 4.30911990
2.59976870 5.03659340 7.34134990
5.61033370 6.56715310 3.62708960
3.39428870 1.05336670 6.49011300
2.06371530 2.39597920 4.91422490
6.40631560 2.69868060 3.19407360
6.83700230 3.75579370 5.38892390
1.11028290 5.13320320 7.32360180
3.17725910 5.36462500 8.66462980
4.34469560 7.25505530 3.25573700
6.62622650 6.81860540 2.56152230
6.10470120 7.08263500 4.93989000
2.58540050 6.48895770 5.60099430
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636768E+03 (-0.1432235E+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 = 866.77648926
-Hartree energ DENC = -2661.81151717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78396438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00061333
eigenvalues EBANDS = -273.79761221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.67675558 eV
energy without entropy = 363.67614225 energy(sigma->0) = 363.67655114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3637439E+03 (-0.3537438E+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 = 866.77648926
-Hartree energ DENC = -2661.81151717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78396438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00189402
eigenvalues EBANDS = -637.54276113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.06711264 eV
energy without entropy = -0.06900667 energy(sigma->0) = -0.06774398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9597273E+02 (-0.9566210E+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 = 866.77648926
-Hartree energ DENC = -2661.81151717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78396438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02277862
eigenvalues EBANDS = -733.53637575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03984266 eV
energy without entropy = -96.06262129 energy(sigma->0) = -96.04743554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4221023E+01 (-0.4209323E+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 = 866.77648926
-Hartree energ DENC = -2661.81151717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78396438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02640520
eigenvalues EBANDS = -737.76102522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26086556 eV
energy without entropy = -100.28727076 energy(sigma->0) = -100.26966729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8399499E-01 (-0.8395848E-01)
number of electron 50.0000078 magnetization
augmentation part 2.6704039 magnetization
Broyden mixing:
rms(total) = 0.22201E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2661.81151717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78396438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02608981
eigenvalues EBANDS = -737.84470482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34486055 eV
energy without entropy = -100.37095036 energy(sigma->0) = -100.35355715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8622054E+01 (-0.3099716E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1084963 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2765.23625209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53576366
PAW double counting = 3102.03108224 -3040.44129265
entropy T*S EENTRO = 0.02847704
eigenvalues EBANDS = -631.05222548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72280682 eV
energy without entropy = -91.75128386 energy(sigma->0) = -91.73229917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8374718E+00 (-0.1834507E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0212759 magnetization
Broyden mixing:
rms(total) = 0.48357E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.59238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.1399 1.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2791.95559100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63930536
PAW double counting = 4722.94893120 -4661.46809740
entropy T*S EENTRO = 0.02798273
eigenvalues EBANDS = -605.48950636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88533502 eV
energy without entropy = -90.91331775 energy(sigma->0) = -90.89466260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3956673E+00 (-0.5647553E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0439541 magnetization
Broyden mixing:
rms(total) = 0.16893E+00 rms(broyden)= 0.16892E+00
rms(prec ) = 0.23377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
2.1809 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2807.33011038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88563840
PAW double counting = 5434.73620443 -5373.25791223
entropy T*S EENTRO = 0.02546896
eigenvalues EBANDS = -590.96059733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48966770 eV
energy without entropy = -90.51513667 energy(sigma->0) = -90.49815736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9596276E-01 (-0.1287289E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0473924 magnetization
Broyden mixing:
rms(total) = 0.44318E-01 rms(broyden)= 0.44297E-01
rms(prec ) = 0.91154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.3725 1.1135 1.1135 1.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2823.47215227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90881660
PAW double counting = 5729.61158444 -5668.18730551
entropy T*S EENTRO = 0.02337415
eigenvalues EBANDS = -575.68966280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39370494 eV
energy without entropy = -90.41707909 energy(sigma->0) = -90.40149632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7925485E-02 (-0.4964327E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0376355 magnetization
Broyden mixing:
rms(total) = 0.34804E-01 rms(broyden)= 0.34789E-01
rms(prec ) = 0.61936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.0736 2.0736 0.9395 1.1370 1.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2831.55859607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25635639
PAW double counting = 5768.62737498 -5707.21717245
entropy T*S EENTRO = 0.02183738
eigenvalues EBANDS = -567.92722014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38577945 eV
energy without entropy = -90.40761684 energy(sigma->0) = -90.39305858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4039099E-02 (-0.1174093E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0428318 magnetization
Broyden mixing:
rms(total) = 0.13298E-01 rms(broyden)= 0.13288E-01
rms(prec ) = 0.36934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.6008 2.1260 1.0495 1.0495 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2832.76039623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20151669
PAW double counting = 5713.87297804 -5652.42716972
entropy T*S EENTRO = 0.02228362
eigenvalues EBANDS = -566.71067140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38981855 eV
energy without entropy = -90.41210217 energy(sigma->0) = -90.39724642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2243404E-02 (-0.5538902E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0420959 magnetization
Broyden mixing:
rms(total) = 0.12732E-01 rms(broyden)= 0.12729E-01
rms(prec ) = 0.25501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.7059 2.7059 0.9365 1.1741 1.1741 1.0639 1.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2836.25681213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32180297
PAW double counting = 5722.45870259 -5661.00894289
entropy T*S EENTRO = 0.02142383
eigenvalues EBANDS = -563.33987678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39206196 eV
energy without entropy = -90.41348579 energy(sigma->0) = -90.39920323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.3961209E-02 (-0.3437386E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0411722 magnetization
Broyden mixing:
rms(total) = 0.85575E-02 rms(broyden)= 0.85512E-02
rms(prec ) = 0.15785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
3.1023 2.4512 1.7783 0.9320 1.1194 1.1194 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2837.69573646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32367625
PAW double counting = 5706.26096316 -5644.80227833
entropy T*S EENTRO = 0.01997164
eigenvalues EBANDS = -561.91425987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39602317 eV
energy without entropy = -90.41599481 energy(sigma->0) = -90.40268038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3432435E-02 (-0.1291223E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0403070 magnetization
Broyden mixing:
rms(total) = 0.66028E-02 rms(broyden)= 0.66006E-02
rms(prec ) = 0.10649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
4.0685 2.5197 2.2010 1.1604 1.1604 0.9853 0.9310 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2838.78970797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35293797
PAW double counting = 5715.18854334 -5653.72752116
entropy T*S EENTRO = 0.01927387
eigenvalues EBANDS = -560.85462210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39945560 eV
energy without entropy = -90.41872947 energy(sigma->0) = -90.40588022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1837209E-02 (-0.3094595E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0405376 magnetization
Broyden mixing:
rms(total) = 0.31520E-02 rms(broyden)= 0.31511E-02
rms(prec ) = 0.60975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
5.5151 2.7750 2.3807 1.3480 0.9302 1.1301 1.1693 1.1693 1.0450 1.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2839.18739623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35410386
PAW double counting = 5710.89369657 -5649.43213377
entropy T*S EENTRO = 0.01909142
eigenvalues EBANDS = -560.46029510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40129281 eV
energy without entropy = -90.42038423 energy(sigma->0) = -90.40765662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2250896E-02 (-0.5451992E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0408513 magnetization
Broyden mixing:
rms(total) = 0.30969E-02 rms(broyden)= 0.30945E-02
rms(prec ) = 0.44764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
5.7366 2.7654 2.3795 1.0524 1.0524 1.3428 1.1572 1.1572 1.1148 0.9397
0.7543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2839.28417403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34619160
PAW double counting = 5710.51354694 -5649.05223314
entropy T*S EENTRO = 0.01902194
eigenvalues EBANDS = -560.35753746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40354370 eV
energy without entropy = -90.42256565 energy(sigma->0) = -90.40988435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3319869E-03 (-0.4951226E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0409152 magnetization
Broyden mixing:
rms(total) = 0.20676E-02 rms(broyden)= 0.20674E-02
rms(prec ) = 0.31958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7392
5.9613 2.7932 2.4463 1.1260 1.1260 1.2287 1.2287 1.1369 1.1369 0.9551
0.8658 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2839.29163425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34535856
PAW double counting = 5710.36515633 -5648.90378443
entropy T*S EENTRO = 0.01882712
eigenvalues EBANDS = -560.34943947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40387569 eV
energy without entropy = -90.42270281 energy(sigma->0) = -90.41015140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.5687092E-03 (-0.2136305E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0406476 magnetization
Broyden mixing:
rms(total) = 0.16506E-02 rms(broyden)= 0.16480E-02
rms(prec ) = 0.24254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8528
6.7458 3.3491 2.5293 2.1989 1.0891 1.0891 1.1542 1.1542 1.0391 1.0391
0.9169 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2839.30344260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34444985
PAW double counting = 5711.54071800 -5650.07975992
entropy T*S EENTRO = 0.01852906
eigenvalues EBANDS = -560.33657924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40444440 eV
energy without entropy = -90.42297346 energy(sigma->0) = -90.41062075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3145352E-03 (-0.5231197E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0407889 magnetization
Broyden mixing:
rms(total) = 0.90180E-03 rms(broyden)= 0.90166E-03
rms(prec ) = 0.12961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8863
7.3744 3.8512 2.5955 2.2147 1.0585 1.0585 1.3472 0.9659 0.9659 1.1207
1.1207 0.9412 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2839.25721252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34053510
PAW double counting = 5710.77898349 -5649.31794267
entropy T*S EENTRO = 0.01850052
eigenvalues EBANDS = -560.37926330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40475894 eV
energy without entropy = -90.42325945 energy(sigma->0) = -90.41092577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8739309E-04 (-0.1392981E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0407732 magnetization
Broyden mixing:
rms(total) = 0.40270E-03 rms(broyden)= 0.40240E-03
rms(prec ) = 0.69753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
7.7707 4.4754 2.7284 2.4763 1.9765 1.0660 1.0660 1.2700 1.1573 1.1573
0.9407 0.9407 0.9036 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2839.25953553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34083737
PAW double counting = 5711.09837583 -5649.63731945
entropy T*S EENTRO = 0.01847436
eigenvalues EBANDS = -560.37731936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40484633 eV
energy without entropy = -90.42332069 energy(sigma->0) = -90.41100445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.9385181E-04 (-0.3600508E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0408121 magnetization
Broyden mixing:
rms(total) = 0.87918E-03 rms(broyden)= 0.87863E-03
rms(prec ) = 0.11358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9672
8.0476 4.7788 2.8159 2.5485 2.0527 1.0534 1.0534 1.3610 0.9776 0.9776
1.1283 1.1283 0.9236 0.9236 0.8521 0.8521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2839.23797840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34020449
PAW double counting = 5710.80175946 -5649.34049303
entropy T*S EENTRO = 0.01845152
eigenvalues EBANDS = -560.39852468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40494018 eV
energy without entropy = -90.42339170 energy(sigma->0) = -90.41109069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8208631E-05 (-0.3219521E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0408121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.77648926
-Hartree energ DENC = -2839.23706379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34025172
PAW double counting = 5710.82358316 -5649.36234913
entropy T*S EENTRO = 0.01837809
eigenvalues EBANDS = -560.39938890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40494839 eV
energy without entropy = -90.42332648 energy(sigma->0) = -90.41107442
--------------------------------------------------------------------------------------------------------
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 -79.6421 2 -79.5613 3 -79.6268 4 -79.6632 5 -93.0677
6 -93.0606 7 -92.9727 8 -92.6842 9 -39.6218 10 -39.6068
11 -39.5421 12 -39.5626 13 -39.6325 14 -39.5910 15 -39.6951
16 -39.6001 17 -39.5998 18 -43.9917
E-fermi : -5.7377 XC(G=0): -2.6597 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2127 2.00000
2 -23.9402 2.00000
3 -23.6060 2.00000
4 -23.2879 2.00000
5 -14.0597 2.00000
6 -13.2929 2.00000
7 -12.4922 2.00000
8 -11.5161 2.00000
9 -10.4433 2.00000
10 -9.8929 2.00000
11 -9.3960 2.00000
12 -9.1634 2.00000
13 -8.9974 2.00000
14 -8.7377 2.00000
15 -8.2144 2.00000
16 -8.0529 2.00000
17 -7.8291 2.00000
18 -7.5768 2.00000
19 -7.2305 2.00000
20 -6.8396 2.00000
21 -6.6695 2.00000
22 -6.3950 2.00003
23 -6.3376 2.00019
24 -6.1084 2.02495
25 -5.8944 1.97133
26 -0.1021 0.00000
27 0.1886 0.00000
28 0.6010 0.00000
29 0.6492 0.00000
30 0.7110 0.00000
31 1.1265 0.00000
32 1.4674 0.00000
33 1.5336 0.00000
34 1.6538 0.00000
35 1.6681 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2131 2.00000
2 -23.9408 2.00000
3 -23.6064 2.00000
4 -23.2884 2.00000
5 -14.0599 2.00000
6 -13.2933 2.00000
7 -12.4926 2.00000
8 -11.5166 2.00000
9 -10.4421 2.00000
10 -9.8942 2.00000
11 -9.3978 2.00000
12 -9.1631 2.00000
13 -8.9967 2.00000
14 -8.7386 2.00000
15 -8.2150 2.00000
16 -8.0532 2.00000
17 -7.8298 2.00000
18 -7.5768 2.00000
19 -7.2322 2.00000
20 -6.8411 2.00000
21 -6.6701 2.00000
22 -6.3968 2.00003
23 -6.3390 2.00018
24 -6.1042 2.02644
25 -5.8998 1.98519
26 0.0241 0.00000
27 0.2690 0.00000
28 0.5214 0.00000
29 0.6184 0.00000
30 0.7390 0.00000
31 0.9598 0.00000
32 1.2619 0.00000
33 1.4606 0.00000
34 1.6732 0.00000
35 1.7601 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2132 2.00000
2 -23.9409 2.00000
3 -23.6064 2.00000
4 -23.2883 2.00000
5 -14.0596 2.00000
6 -13.2932 2.00000
7 -12.4935 2.00000
8 -11.5167 2.00000
9 -10.4407 2.00000
10 -9.8943 2.00000
11 -9.3990 2.00000
12 -9.1652 2.00000
13 -8.9958 2.00000
14 -8.7354 2.00000
15 -8.2151 2.00000
16 -8.0569 2.00000
17 -7.8314 2.00000
18 -7.5790 2.00000
19 -7.2299 2.00000
20 -6.8429 2.00000
21 -6.6684 2.00000
22 -6.3965 2.00003
23 -6.3329 2.00021
24 -6.1112 2.02397
25 -5.8921 1.96492
26 -0.0724 0.00000
27 0.2584 0.00000
28 0.5131 0.00000
29 0.6632 0.00000
30 0.9147 0.00000
31 1.0427 0.00000
32 1.1150 0.00000
33 1.5706 0.00000
34 1.6071 0.00000
35 1.6868 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2132 2.00000
2 -23.9408 2.00000
3 -23.6064 2.00000
4 -23.2883 2.00000
5 -14.0600 2.00000
6 -13.2930 2.00000
7 -12.4928 2.00000
8 -11.5166 2.00000
9 -10.4433 2.00000
10 -9.8934 2.00000
11 -9.3968 2.00000
12 -9.1647 2.00000
13 -8.9960 2.00000
14 -8.7396 2.00000
15 -8.2128 2.00000
16 -8.0546 2.00000
17 -7.8294 2.00000
18 -7.5781 2.00000
19 -7.2329 2.00000
20 -6.8395 2.00000
21 -6.6689 2.00000
22 -6.3958 2.00003
23 -6.3386 2.00018
24 -6.1096 2.02452
25 -5.8950 1.97304
26 -0.0684 0.00000
27 0.2126 0.00000
28 0.5357 0.00000
29 0.6887 0.00000
30 0.7847 0.00000
31 1.0839 0.00000
32 1.2823 0.00000
33 1.5026 0.00000
34 1.5188 0.00000
35 1.7532 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2132 2.00000
2 -23.9408 2.00000
3 -23.6064 2.00000
4 -23.2884 2.00000
5 -14.0596 2.00000
6 -13.2931 2.00000
7 -12.4935 2.00000
8 -11.5169 2.00000
9 -10.4392 2.00000
10 -9.8951 2.00000
11 -9.4004 2.00000
12 -9.1643 2.00000
13 -8.9946 2.00000
14 -8.7360 2.00000
15 -8.2152 2.00000
16 -8.0567 2.00000
17 -7.8316 2.00000
18 -7.5783 2.00000
19 -7.2307 2.00000
20 -6.8436 2.00000
21 -6.6681 2.00000
22 -6.3971 2.00003
23 -6.3340 2.00021
24 -6.1062 2.02573
25 -5.8966 1.97729
26 0.0437 0.00000
27 0.3034 0.00000
28 0.5315 0.00000
29 0.6591 0.00000
30 0.8175 0.00000
31 1.0118 0.00000
32 1.1863 0.00000
33 1.3470 0.00000
34 1.4484 0.00000
35 1.6800 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2132 2.00000
2 -23.9407 2.00000
3 -23.6065 2.00000
4 -23.2884 2.00000
5 -14.0597 2.00000
6 -13.2929 2.00000
7 -12.4937 2.00000
8 -11.5166 2.00000
9 -10.4403 2.00000
10 -9.8943 2.00000
11 -9.3994 2.00000
12 -9.1661 2.00000
13 -8.9937 2.00000
14 -8.7369 2.00000
15 -8.2129 2.00000
16 -8.0581 2.00000
17 -7.8310 2.00000
18 -7.5795 2.00000
19 -7.2315 2.00000
20 -6.8421 2.00000
21 -6.6672 2.00000
22 -6.3966 2.00003
23 -6.3333 2.00021
24 -6.1116 2.02382
25 -5.8919 1.96432
26 -0.0672 0.00000
27 0.2614 0.00000
28 0.6037 0.00000
29 0.6863 0.00000
30 0.8442 0.00000
31 1.0457 0.00000
32 1.2678 0.00000
33 1.3698 0.00000
34 1.5458 0.00000
35 1.6529 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2131 2.00000
2 -23.9408 2.00000
3 -23.6064 2.00000
4 -23.2884 2.00000
5 -14.0600 2.00000
6 -13.2930 2.00000
7 -12.4929 2.00000
8 -11.5166 2.00000
9 -10.4419 2.00000
10 -9.8941 2.00000
11 -9.3981 2.00000
12 -9.1640 2.00000
13 -8.9949 2.00000
14 -8.7400 2.00000
15 -8.2130 2.00000
16 -8.0544 2.00000
17 -7.8295 2.00000
18 -7.5773 2.00000
19 -7.2338 2.00000
20 -6.8402 2.00000
21 -6.6689 2.00000
22 -6.3968 2.00003
23 -6.3395 2.00018
24 -6.1045 2.02634
25 -5.8997 1.98508
26 0.0230 0.00000
27 0.2755 0.00000
28 0.5847 0.00000
29 0.6502 0.00000
30 0.8031 0.00000
31 1.0418 0.00000
32 1.2376 0.00000
33 1.3682 0.00000
34 1.4803 0.00000
35 1.7099 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2127 2.00000
2 -23.9404 2.00000
3 -23.6060 2.00000
4 -23.2879 2.00000
5 -14.0596 2.00000
6 -13.2927 2.00000
7 -12.4935 2.00000
8 -11.5163 2.00000
9 -10.4386 2.00000
10 -9.8948 2.00000
11 -9.4004 2.00000
12 -9.1650 2.00000
13 -8.9924 2.00000
14 -8.7369 2.00000
15 -8.2126 2.00000
16 -8.0574 2.00000
17 -7.8309 2.00000
18 -7.5782 2.00000
19 -7.2319 2.00000
20 -6.8422 2.00000
21 -6.6664 2.00000
22 -6.3968 2.00003
23 -6.3339 2.00021
24 -6.1060 2.02578
25 -5.8959 1.97545
26 0.0364 0.00000
27 0.2993 0.00000
28 0.5596 0.00000
29 0.6970 0.00000
30 0.9122 0.00000
31 1.0885 0.00000
32 1.2079 0.00000
33 1.3559 0.00000
34 1.4010 0.00000
35 1.6706 0.00000
--------------------------------------------------------------------------------------------------------
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
13.675 -16.756 -0.030 -0.014 0.005 0.037 0.018 -0.006
-16.756 20.560 0.038 0.018 -0.006 -0.047 -0.022 0.008
-0.030 0.038 -10.238 0.027 -0.049 12.645 -0.035 0.066
-0.014 0.018 0.027 -10.249 0.068 -0.035 12.659 -0.091
0.005 -0.006 -0.049 0.068 -10.324 0.066 -0.091 12.759
0.037 -0.047 12.645 -0.035 0.066 -15.536 0.048 -0.089
0.018 -0.022 -0.035 12.659 -0.091 0.048 -15.554 0.122
-0.006 0.008 0.066 -0.091 12.759 -0.089 0.122 -15.689
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.101 0.048 -0.018 0.041 0.019 -0.007
0.582 0.140 0.095 0.045 -0.016 0.018 0.009 -0.003
0.101 0.095 2.279 -0.054 0.098 0.284 -0.036 0.067
0.048 0.045 -0.054 2.309 -0.137 -0.036 0.299 -0.093
-0.018 -0.016 0.098 -0.137 2.453 0.067 -0.093 0.400
0.041 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.019 0.009 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.093 0.400 0.019 -0.026 0.074
------------------------ 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 -88.92788 904.49757 51.20472 39.35234 -147.16658 -605.74992
Hartree 670.61966 1357.64533 810.97994 20.50357 -72.28151 -453.52351
E(xc) -204.17281 -203.54854 -204.23208 0.03943 -0.24411 -0.22444
Local -1164.33868 -2821.16861 -1446.31040 -61.13863 207.00024 1055.46987
n-local 15.66547 16.63591 17.05212 -0.53663 -0.30257 0.67181
augment 7.54220 6.79504 7.41353 0.21804 0.67581 -0.18749
Kinetic 752.91308 728.47472 753.03926 1.38079 12.36094 3.45600
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1658965 -3.1355351 -3.3198516 -0.1810956 0.0422161 -0.0876744
in kB -5.0723276 -5.0236833 -5.3189910 -0.2901473 0.0676376 -0.1404699
external PRESSURE = -5.1383339 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
-----------------------------------------------------------------------------------------------
-.400E+02 0.156E+03 0.535E+02 0.421E+02 -.168E+03 -.593E+02 -.197E+01 0.121E+02 0.564E+01 -.880E-03 0.118E-02 0.186E-02
-.144E+02 -.416E+02 0.129E+03 -.172E+01 0.384E+02 -.140E+03 0.162E+02 0.326E+01 0.105E+02 -.638E-04 0.129E-02 0.115E-02
0.476E+02 0.839E+02 -.158E+03 -.413E+02 -.919E+02 0.175E+03 -.628E+01 0.781E+01 -.165E+02 -.435E-03 0.105E-02 0.310E-02
-.127E+02 -.165E+03 -.120E+02 0.501E+02 0.171E+03 0.177E+02 -.375E+02 -.598E+01 -.582E+01 -.444E-03 0.109E-02 0.214E-02
0.977E+02 0.145E+03 0.541E+01 -.100E+03 -.148E+03 -.592E+01 0.246E+01 0.268E+01 0.474E+00 -.198E-02 0.187E-02 0.384E-02
-.156E+03 0.642E+02 0.325E+02 0.160E+03 -.649E+02 -.327E+02 -.384E+01 0.645E+00 0.223E+00 0.148E-02 -.693E-03 0.873E-03
0.980E+02 -.542E+02 -.135E+03 -.100E+03 0.559E+02 0.137E+03 0.199E+01 -.154E+01 -.202E+01 0.328E-03 -.967E-03 0.123E-03
-.502E+02 -.141E+03 0.463E+02 0.510E+02 0.144E+03 -.464E+02 -.896E+00 -.359E+01 0.211E+00 -.256E-03 0.241E-02 0.262E-03
0.388E+01 0.458E+02 -.206E+02 -.354E+01 -.487E+02 0.220E+02 -.346E+00 0.286E+01 -.145E+01 -.244E-03 -.969E-04 0.420E-03
0.440E+02 0.157E+02 0.275E+02 -.466E+02 -.156E+02 -.294E+02 0.248E+01 -.460E-01 0.194E+01 -.239E-03 0.180E-03 0.265E-03
-.293E+02 0.284E+02 0.355E+02 0.305E+02 -.301E+02 -.377E+02 -.121E+01 0.170E+01 0.236E+01 0.770E-04 0.124E-04 -.694E-04
-.446E+02 0.124E+01 -.267E+02 0.466E+02 -.752E+00 0.289E+02 -.208E+01 -.505E+00 -.223E+01 0.171E-03 0.145E-03 0.339E-03
0.495E+02 -.789E+01 -.128E+02 -.526E+02 0.805E+01 0.128E+02 0.311E+01 -.198E+00 0.126E-01 0.148E-03 0.558E-04 0.144E-03
-.663E+01 -.147E+02 -.473E+02 0.791E+01 0.155E+02 0.502E+02 -.127E+01 -.718E+00 -.289E+01 -.136E-03 -.961E-05 -.122E-03
0.240E+02 -.301E+02 0.205E+02 -.267E+02 0.315E+02 -.213E+02 0.264E+01 -.145E+01 0.795E+00 -.207E-03 0.664E-04 0.443E-04
-.293E+02 -.183E+02 0.301E+02 0.314E+02 0.188E+02 -.323E+02 -.209E+01 -.518E+00 0.221E+01 -.505E-04 0.529E-04 -.134E-03
-.239E+02 -.279E+02 -.240E+02 0.249E+02 0.290E+02 0.266E+02 -.989E+00 -.107E+01 -.274E+01 -.174E-03 0.329E-04 0.232E-03
0.665E+02 -.529E+02 0.602E+02 -.716E+02 0.561E+02 -.657E+02 0.515E+01 -.328E+01 0.551E+01 0.275E-03 -.206E-03 0.750E-03
-----------------------------------------------------------------------------------------------
0.245E+02 -.122E+02 0.375E+01 0.284E-13 0.142E-13 0.000E+00 -.245E+02 0.122E+02 -.377E+01 -.263E-02 0.746E-02 0.152E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58233 2.63762 4.92637 0.079999 0.055351 -0.062533
5.30737 4.93932 3.70610 0.059913 0.077670 0.010521
3.06720 3.50457 6.99876 0.013867 -0.155588 -0.052312
3.21575 6.11910 6.24315 -0.131553 0.063586 -0.064968
3.24057 2.36877 5.82493 0.062877 0.055497 -0.030780
5.82766 3.50515 4.30912 0.051014 -0.061016 0.016970
2.59977 5.03659 7.34135 -0.034777 0.181630 0.024671
5.61033 6.56715 3.62709 -0.017767 -0.192256 0.056825
3.39429 1.05337 6.49011 -0.008788 -0.040980 0.034750
2.06372 2.39598 4.91422 -0.047428 0.008516 -0.010196
6.40632 2.69868 3.19407 -0.035883 0.059479 0.078180
6.83700 3.75579 5.38892 -0.084838 -0.012629 -0.075606
1.11028 5.13320 7.32360 -0.011899 -0.035536 0.008610
3.17726 5.36462 8.66463 0.017365 0.015273 0.041271
4.34470 7.25506 3.25574 -0.063781 0.022715 0.006914
6.62623 6.81861 2.56152 0.013840 0.027551 0.023932
6.10470 7.08264 4.93989 0.017067 -0.017116 -0.064592
2.58540 6.48896 5.60099 0.120773 -0.052147 0.058342
-----------------------------------------------------------------------------------
total drift: 0.006583 -0.021701 -0.000861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4049483899 eV
energy without entropy= -90.4233264798 energy(sigma->0) = -90.41107442
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.235 2.969 0.005 4.209
3 1.237 2.976 0.005 4.217
4 1.245 2.941 0.010 4.197
5 0.671 0.959 0.310 1.939
6 0.668 0.953 0.309 1.930
7 0.675 0.964 0.301 1.940
8 0.687 0.974 0.199 1.860
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.687
User time (sec): 159.935
System time (sec): 0.752
Elapsed time (sec): 161.017
Maximum memory used (kb): 895060.
Average memory used (kb): N/A
Minor page faults: 86670
Major page faults: 0
Voluntary context switches: 4069