./iterations/neb0_image03_iter119_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 02:01:50
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 0.466 0.241 0.486- 5 1.64 6 1.64
2 0.526 0.483 0.384- 6 1.64 8 1.65
3 0.321 0.361 0.681- 7 1.64 5 1.64
4 0.322 0.609 0.591- 18 0.97 7 1.66
5 0.329 0.236 0.576- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.339 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.269 0.513 0.716- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.540 0.647 0.379- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.331 0.109 0.655- 5 1.49
10 0.210 0.240 0.485- 5 1.49
11 0.650 0.270 0.318- 6 1.48
12 0.683 0.361 0.546- 6 1.49
13 0.121 0.515 0.723- 7 1.49
14 0.331 0.553 0.844- 7 1.49
15 0.407 0.712 0.352- 8 1.50
16 0.632 0.682 0.266- 8 1.50
17 0.595 0.701 0.507- 8 1.49
18 0.290 0.700 0.588- 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)
0.465930270 0.240954670 0.486459460
0.526425480 0.482834040 0.384258680
0.321217360 0.361213500 0.681060630
0.321590290 0.608927850 0.590622770
0.328637700 0.235540680 0.575866240
0.587045590 0.339059830 0.434019590
0.269471830 0.512528110 0.715573680
0.539502720 0.647393180 0.379053940
0.330926780 0.109234670 0.654851580
0.210384120 0.239518620 0.484933530
0.649554710 0.270220870 0.318334020
0.683358190 0.361483690 0.545749100
0.121017150 0.515368220 0.723103240
0.331429850 0.553299110 0.844306090
0.406779040 0.711521780 0.351590930
0.631822510 0.681665050 0.266091870
0.594805190 0.701274520 0.506878310
0.290187340 0.700479600 0.588304260
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)
0.46593027 0.24095467 0.48645946
0.52642548 0.48283404 0.38425868
0.32121736 0.36121350 0.68106063
0.32159029 0.60892785 0.59062277
0.32863770 0.23554068 0.57586624
0.58704559 0.33905983 0.43401959
0.26947183 0.51252811 0.71557368
0.53950272 0.64739318 0.37905394
0.33092678 0.10923467 0.65485158
0.21038412 0.23951862 0.48493353
0.64955471 0.27022087 0.31833402
0.68335819 0.36148369 0.54574910
0.12101715 0.51536822 0.72310324
0.33142985 0.55329911 0.84430609
0.40677904 0.71152178 0.35159093
0.63182251 0.68166505 0.26609187
0.59480519 0.70127452 0.50687831
0.29018734 0.70047960 0.58830426
position of ions in cartesian coordinates (Angst):
4.65930270 2.40954670 4.86459460
5.26425480 4.82834040 3.84258680
3.21217360 3.61213500 6.81060630
3.21590290 6.08927850 5.90622770
3.28637700 2.35540680 5.75866240
5.87045590 3.39059830 4.34019590
2.69471830 5.12528110 7.15573680
5.39502720 6.47393180 3.79053940
3.30926780 1.09234670 6.54851580
2.10384120 2.39518620 4.84933530
6.49554710 2.70220870 3.18334020
6.83358190 3.61483690 5.45749100
1.21017150 5.15368220 7.23103240
3.31429850 5.53299110 8.44306090
4.06779040 7.11521780 3.51590930
6.31822510 6.81665050 2.66091870
5.94805190 7.01274520 5.06878310
2.90187340 7.00479600 5.88304260
--------------------------------------------------------------------------------------------------------
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 4062 (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) : 0.3664439E+03 (-0.1431826E+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 = 951.57171229
-Hartree energ DENC = -2745.86791294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92023345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00357758
eigenvalues EBANDS = -271.90850375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.44392462 eV
energy without entropy = 366.44034704 energy(sigma->0) = 366.44273209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3637511E+03 (-0.3525460E+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 = 951.57171229
-Hartree energ DENC = -2745.86791294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92023345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144963
eigenvalues EBANDS = -635.65752405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.69277637 eV
energy without entropy = 2.69132674 energy(sigma->0) = 2.69229316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9839410E+02 (-0.9808461E+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 = 951.57171229
-Hartree energ DENC = -2745.86791294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92023345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02540784
eigenvalues EBANDS = -734.07558019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70132155 eV
energy without entropy = -95.72672939 energy(sigma->0) = -95.70979083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4472919E+01 (-0.4463345E+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 = 951.57171229
-Hartree energ DENC = -2745.86791294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92023345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03160139
eigenvalues EBANDS = -738.55469313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17424095 eV
energy without entropy = -100.20584234 energy(sigma->0) = -100.18477474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8961436E-01 (-0.8957916E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6717573 magnetization
Broyden mixing:
rms(total) = 0.22202E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2745.86791294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92023345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03107928
eigenvalues EBANDS = -738.64378538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26385531 eV
energy without entropy = -100.29493459 energy(sigma->0) = -100.27421507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8582532E+01 (-0.3067243E+01)
number of electron 50.0000110 magnetization
augmentation part 2.1112218 magnetization
Broyden mixing:
rms(total) = 0.11607E+01 rms(broyden)= 0.11603E+01
rms(prec ) = 0.12973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
1.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2849.02759811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62376991
PAW double counting = 3102.11116231 -3040.52093259
entropy T*S EENTRO = 0.02623946
eigenvalues EBANDS = -632.10082777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68132330 eV
energy without entropy = -91.70756276 energy(sigma->0) = -91.69006979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8399547E+00 (-0.1822267E+00)
number of electron 50.0000110 magnetization
augmentation part 2.0250127 magnetization
Broyden mixing:
rms(total) = 0.48208E+00 rms(broyden)= 0.48201E+00
rms(prec ) = 0.59177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.1391 1.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2875.93707234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72863442
PAW double counting = 4717.10430598 -4655.62869124
entropy T*S EENTRO = 0.02645979
eigenvalues EBANDS = -606.34186869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84136858 eV
energy without entropy = -90.86782837 energy(sigma->0) = -90.85018851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4013430E+00 (-0.5621747E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0478266 magnetization
Broyden mixing:
rms(total) = 0.16727E+00 rms(broyden)= 0.16725E+00
rms(prec ) = 0.23396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.1791 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2891.54304175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98213829
PAW double counting = 5432.80784589 -5371.33812635
entropy T*S EENTRO = 0.02611044
eigenvalues EBANDS = -591.58181556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44002555 eV
energy without entropy = -90.46613598 energy(sigma->0) = -90.44872903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9527352E-01 (-0.1283954E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0516094 magnetization
Broyden mixing:
rms(total) = 0.46137E-01 rms(broyden)= 0.46108E-01
rms(prec ) = 0.94472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.2953 1.1563 1.1563 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2907.35345428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97384524
PAW double counting = 5730.85683653 -5669.44076785
entropy T*S EENTRO = 0.02497780
eigenvalues EBANDS = -576.61305295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34475203 eV
energy without entropy = -90.36972983 energy(sigma->0) = -90.35307796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8616124E-02 (-0.3784022E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0435808 magnetization
Broyden mixing:
rms(total) = 0.33792E-01 rms(broyden)= 0.33776E-01
rms(prec ) = 0.66239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
2.1932 1.7284 0.8875 1.0804 1.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2914.01817239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26255449
PAW double counting = 5761.97888179 -5700.57577464
entropy T*S EENTRO = 0.02549653
eigenvalues EBANDS = -570.21598518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33613591 eV
energy without entropy = -90.36163244 energy(sigma->0) = -90.34463475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.2454548E-02 (-0.8210846E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0448393 magnetization
Broyden mixing:
rms(total) = 0.16452E-01 rms(broyden)= 0.16435E-01
rms(prec ) = 0.42554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.5299 2.3896 1.0780 1.0780 0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2917.07237298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30601972
PAW double counting = 5728.33571855 -5666.90544408
entropy T*S EENTRO = 0.02628821
eigenvalues EBANDS = -567.23566336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33859045 eV
energy without entropy = -90.36487866 energy(sigma->0) = -90.34735319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1839923E-02 (-0.3530910E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0446301 magnetization
Broyden mixing:
rms(total) = 0.11664E-01 rms(broyden)= 0.11662E-01
rms(prec ) = 0.26157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.7975 2.6412 1.1786 1.1786 1.0264 0.9495 0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2920.67036397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40819485
PAW double counting = 5720.98088127 -5659.53801823
entropy T*S EENTRO = 0.02613630
eigenvalues EBANDS = -563.75412408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34043038 eV
energy without entropy = -90.36656667 energy(sigma->0) = -90.34914248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4635992E-02 (-0.3358618E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0453133 magnetization
Broyden mixing:
rms(total) = 0.85892E-02 rms(broyden)= 0.85814E-02
rms(prec ) = 0.15794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
3.5188 2.5771 2.2617 1.1253 1.1253 0.9262 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2922.51524438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41769650
PAW double counting = 5704.84013620 -5643.38526632
entropy T*S EENTRO = 0.02600361
eigenvalues EBANDS = -561.93525546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34506637 eV
energy without entropy = -90.37106998 energy(sigma->0) = -90.35373424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4489509E-02 (-0.1017583E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0436010 magnetization
Broyden mixing:
rms(total) = 0.46106E-02 rms(broyden)= 0.46088E-02
rms(prec ) = 0.81303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
4.5260 2.5799 2.2964 1.1089 1.1089 1.1293 0.9364 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2923.89291414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44985213
PAW double counting = 5710.22813729 -5648.77549394
entropy T*S EENTRO = 0.02603333
eigenvalues EBANDS = -560.59203403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34955588 eV
energy without entropy = -90.37558920 energy(sigma->0) = -90.35823365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1895507E-02 (-0.3425498E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0440261 magnetization
Broyden mixing:
rms(total) = 0.23165E-02 rms(broyden)= 0.23142E-02
rms(prec ) = 0.48671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7764
5.3153 2.6669 2.3193 1.2229 1.2229 0.9381 1.1015 1.1015 0.9376 0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2924.05062988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44116919
PAW double counting = 5705.18520856 -5643.73070325
entropy T*S EENTRO = 0.02607139
eigenvalues EBANDS = -560.42943089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35145139 eV
energy without entropy = -90.37752278 energy(sigma->0) = -90.36014185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1672834E-02 (-0.1330300E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0443268 magnetization
Broyden mixing:
rms(total) = 0.13442E-02 rms(broyden)= 0.13438E-02
rms(prec ) = 0.28234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
5.9620 2.8342 2.5163 1.9083 0.9402 0.9402 1.1481 1.1481 1.1393 1.1393
0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2924.07561078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43362995
PAW double counting = 5704.67494980 -5643.22031520
entropy T*S EENTRO = 0.02606483
eigenvalues EBANDS = -560.39870631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35312422 eV
energy without entropy = -90.37918905 energy(sigma->0) = -90.36181249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1105310E-02 (-0.1116375E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0442572 magnetization
Broyden mixing:
rms(total) = 0.66162E-03 rms(broyden)= 0.66148E-03
rms(prec ) = 0.12129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0013
7.0248 3.5775 2.4334 2.4334 0.9388 0.9388 1.2485 1.2485 1.1390 1.1390
0.9202 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2924.13847496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43203545
PAW double counting = 5706.37987841 -5644.92578773
entropy T*S EENTRO = 0.02607920
eigenvalues EBANDS = -560.33482338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35422953 eV
energy without entropy = -90.38030873 energy(sigma->0) = -90.36292260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2989707E-03 (-0.2924091E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0442563 magnetization
Broyden mixing:
rms(total) = 0.46967E-03 rms(broyden)= 0.46947E-03
rms(prec ) = 0.72151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.1867 3.7498 2.4302 2.3483 1.3824 1.3824 1.3958 0.9377 0.9377 1.1217
1.1217 0.9364 0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2924.10380465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42938726
PAW double counting = 5706.29619970 -5644.84175980
entropy T*S EENTRO = 0.02607182
eigenvalues EBANDS = -560.36748631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35452850 eV
energy without entropy = -90.38060032 energy(sigma->0) = -90.36321911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1196083E-03 (-0.9480082E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0442707 magnetization
Broyden mixing:
rms(total) = 0.26940E-03 rms(broyden)= 0.26925E-03
rms(prec ) = 0.41869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0436
7.6290 4.3162 2.6012 2.2556 2.2556 0.9392 0.9392 1.1433 1.1433 1.2240
1.2240 0.9460 0.9972 0.9972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2924.09027770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42970440
PAW double counting = 5706.64578850 -5645.19119042
entropy T*S EENTRO = 0.02606613
eigenvalues EBANDS = -560.38160250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35464811 eV
energy without entropy = -90.38071424 energy(sigma->0) = -90.36333682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4941359E-04 (-0.7803920E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0442633 magnetization
Broyden mixing:
rms(total) = 0.28934E-03 rms(broyden)= 0.28923E-03
rms(prec ) = 0.38130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0262
7.7283 4.5830 2.7378 2.5089 2.0994 1.1926 1.1926 0.9371 0.9371 1.1054
1.1054 1.1786 1.1786 0.9891 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2924.09499436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43025050
PAW double counting = 5706.68331730 -5645.22878137
entropy T*S EENTRO = 0.02607044
eigenvalues EBANDS = -560.37742352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35469752 eV
energy without entropy = -90.38076797 energy(sigma->0) = -90.36338767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1220754E-04 (-0.2463476E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0442256 magnetization
Broyden mixing:
rms(total) = 0.15652E-03 rms(broyden)= 0.15641E-03
rms(prec ) = 0.21041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0092
7.7575 4.7517 2.8136 2.5022 2.2120 1.2769 1.2769 1.2557 1.2557 0.9389
0.9389 1.1450 1.1450 0.9790 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2924.10007087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43043306
PAW double counting = 5706.61706415 -5645.16265565
entropy T*S EENTRO = 0.02607237
eigenvalues EBANDS = -560.37241628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35470973 eV
energy without entropy = -90.38078210 energy(sigma->0) = -90.36340052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.7287311E-05 (-0.1915276E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0442256 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.57171229
-Hartree energ DENC = -2924.10032125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43040113
PAW double counting = 5706.52678821 -5645.07244467
entropy T*S EENTRO = 0.02607085
eigenvalues EBANDS = -560.37207478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35471702 eV
energy without entropy = -90.38078787 energy(sigma->0) = -90.36340730
--------------------------------------------------------------------------------------------------------
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 -79.6554 2 -79.5242 3 -79.6979 4 -79.6478 5 -93.1311
6 -93.0433 7 -92.9993 8 -92.5917 9 -39.6897 10 -39.6551
11 -39.6019 12 -39.6162 13 -39.5432 14 -39.5428 15 -39.4968
16 -39.3973 17 -39.5318 18 -44.0631
E-fermi : -5.7147 XC(G=0): -2.6469 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2660 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.044 -0.018 0.009 0.055 0.023 -0.011
-16.754 20.558 0.056 0.023 -0.011 -0.070 -0.030 0.014
-0.044 0.056 -10.248 0.019 -0.043 12.658 -0.025 0.057
-0.018 0.023 0.019 -10.249 0.064 -0.025 12.660 -0.085
0.009 -0.011 -0.043 0.064 -10.329 0.057 -0.085 12.767
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0.023 -0.030 -0.025 12.660 -0.085 0.034 -15.557 0.114
-0.011 0.014 0.057 -0.085 12.767 -0.076 0.114 -15.700
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.152 0.063 -0.030 0.061 0.026 -0.012
0.573 0.140 0.142 0.059 -0.028 0.028 0.012 -0.006
0.152 0.142 2.282 -0.038 0.085 0.289 -0.026 0.058
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0.026 0.012 -0.026 0.292 -0.088 -0.007 0.043 -0.024
-0.012 -0.006 0.058 -0.088 0.399 0.017 -0.024 0.073
------------------------ 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 -93.17384 1111.22182 -66.47836 -44.95361 -101.48788 -660.45271
Hartree 692.57171 1489.52217 741.99725 -27.05108 -61.53490 -474.04658
E(xc) -204.38716 -203.29689 -204.44567 -0.07933 -0.11953 -0.40723
Local -1191.36787 -3138.31979 -1271.51842 65.03141 158.78419 1120.85974
n-local 16.01540 16.43083 16.34802 -0.47466 0.10092 0.33608
augment 8.04849 5.63710 8.14287 0.49268 0.19697 0.49933
Kinetic 761.77516 708.10131 765.48313 7.12115 4.08474 12.83906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9850520 -3.1703971 -2.9381308 0.0865611 0.0244957 -0.3723116
in kB -4.7825827 -5.0795384 -4.7074066 0.1386863 0.0392465 -0.5965091
external PRESSURE = -4.8565092 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.186E+03 0.589E+02 0.493E+02 -.204E+03 -.664E+02 -.358E+01 0.179E+02 0.754E+01 0.354E-03 -.515E-03 -.109E-03
-.322E+02 -.397E+02 0.134E+03 0.176E+02 0.360E+02 -.143E+03 0.146E+02 0.366E+01 0.896E+01 -.368E-04 0.345E-04 -.195E-03
0.411E+02 0.723E+02 -.163E+03 -.320E+02 -.778E+02 0.177E+03 -.903E+01 0.549E+01 -.140E+02 0.832E-04 -.282E-03 0.229E-03
0.333E+02 -.134E+03 0.263E+02 -.109E+02 0.114E+03 -.490E+02 -.224E+02 0.197E+02 0.228E+02 0.489E-03 0.216E-03 -.335E-03
0.109E+03 0.143E+03 -.469E+01 -.111E+03 -.145E+03 0.424E+01 0.249E+01 0.219E+01 0.451E+00 -.287E-03 0.151E-03 0.516E-03
-.166E+03 0.611E+02 0.353E+02 0.170E+03 -.616E+02 -.355E+02 -.369E+01 0.527E+00 0.169E+00 0.282E-03 0.462E-03 -.315E-03
0.990E+02 -.608E+02 -.146E+03 -.101E+03 0.625E+02 0.148E+03 0.209E+01 -.167E+01 -.240E+01 0.270E-03 -.376E-03 -.243E-03
-.469E+02 -.145E+03 0.541E+02 0.481E+02 0.149E+03 -.546E+02 -.126E+01 -.381E+01 0.397E+00 -.222E-04 -.289E-03 0.397E-04
0.835E+01 0.437E+02 -.249E+02 -.828E+01 -.464E+02 0.266E+02 -.559E-01 0.267E+01 -.168E+01 -.155E-04 -.672E-04 0.389E-05
0.451E+02 0.155E+02 0.269E+02 -.475E+02 -.154E+02 -.289E+02 0.248E+01 -.847E-01 0.192E+01 -.581E-04 -.360E-04 0.320E-05
-.315E+02 0.252E+02 0.374E+02 0.329E+02 -.267E+02 -.399E+02 -.133E+01 0.148E+01 0.251E+01 0.562E-04 -.683E-04 -.137E-04
-.453E+02 0.174E+01 -.281E+02 0.473E+02 -.128E+01 0.304E+02 -.201E+01 -.467E+00 -.235E+01 0.586E-04 -.285E-04 -.110E-04
0.498E+02 -.675E+01 -.157E+02 -.530E+02 0.680E+01 0.159E+02 0.316E+01 -.485E-01 -.152E+00 -.576E-04 -.332E-04 0.512E-05
-.791E+01 -.172E+02 -.473E+02 0.926E+01 0.181E+02 0.501E+02 -.134E+01 -.868E+00 -.276E+01 0.354E-04 0.103E-04 0.397E-04
0.248E+02 -.306E+02 0.234E+02 -.274E+02 0.317E+02 -.240E+02 0.271E+01 -.130E+01 0.558E+00 0.515E-04 0.558E-04 0.335E-04
-.272E+02 -.207E+02 0.326E+02 0.290E+02 0.215E+02 -.349E+02 -.187E+01 -.694E+00 0.231E+01 0.359E-05 0.617E-04 -.339E-06
-.273E+02 -.293E+02 -.234E+02 0.285E+02 0.304E+02 0.260E+02 -.112E+01 -.111E+01 -.265E+01 -.384E-04 0.505E-04 -.321E-04
0.375E+02 -.100E+03 0.174E+01 -.401E+02 0.108E+03 -.220E+01 0.257E+01 -.793E+01 0.425E+00 0.102E-03 -.884E-04 -.140E-04
-----------------------------------------------------------------------------------------------
0.176E+02 -.356E+02 -.221E+02 -.639E-13 -.142E-12 -.178E-14 -.176E+02 0.356E+02 0.220E+02 0.127E-02 -.743E-03 -.398E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65930 2.40955 4.86459 0.004849 0.021200 0.013660
5.26425 4.82834 3.84259 0.029732 0.012405 -0.016626
3.21217 3.61213 6.81061 0.039094 -0.083768 0.032386
3.21590 6.08928 5.90623 -0.014990 -0.100439 0.142599
3.28638 2.35541 5.75866 -0.054778 -0.018607 0.009796
5.87046 3.39060 4.34020 -0.101584 0.071891 -0.040874
2.69472 5.12528 7.15574 0.018473 0.075847 -0.094929
5.39503 6.47393 3.79054 -0.079135 0.058773 -0.103881
3.30927 1.09235 6.54852 0.014751 0.040507 -0.012943
2.10384 2.39519 4.84934 0.033599 0.001513 -0.003520
6.49555 2.70221 3.18334 0.052388 -0.017042 -0.005489
6.83358 3.61484 5.45749 0.010685 -0.005334 -0.013203
1.21017 5.15368 7.23103 -0.086824 0.000353 0.040502
3.31430 5.53299 8.44306 0.003093 -0.014457 0.046867
4.06779 7.11522 3.51591 0.145615 -0.144110 -0.012963
6.31823 6.81665 2.66092 -0.007173 0.016212 0.076232
5.94805 7.01275 5.06878 0.037352 -0.018983 -0.027704
2.90187 7.00480 5.88304 -0.045146 0.104040 -0.029912
-----------------------------------------------------------------------------------
total drift: 0.024858 0.008064 -0.026754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3547170171 eV
energy without entropy= -90.3807878692 energy(sigma->0) = -90.36340730
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.974 0.005 4.215
2 1.233 2.975 0.005 4.212
3 1.234 2.981 0.005 4.220
4 1.245 2.949 0.010 4.204
5 0.670 0.957 0.309 1.936
6 0.671 0.957 0.308 1.936
7 0.674 0.963 0.301 1.938
8 0.685 0.968 0.201 1.854
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 158.567
User time (sec): 157.327
System time (sec): 1.240
Elapsed time (sec): 158.885
Maximum memory used (kb): 887848.
Average memory used (kb): N/A
Minor page faults: 140614
Major page faults: 0
Voluntary context switches: 3795