iterations/neb0_image09_iter258_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 08:32:47
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 0.472 0.214 0.495- 5 1.64 6 1.64
2 0.570 0.450 0.407- 6 1.64 8 1.64
3 0.323 0.350 0.674- 7 1.64 5 1.65
4 0.375 0.580 0.542- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.672- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.098 0.673- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.294 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.917 0.434- 18 0.75
16 0.476 0.672 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.278 0.859 0.466- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472380390 0.213956760 0.494584970
0.570369630 0.450372880 0.406972970
0.322870550 0.350473550 0.674406050
0.374972190 0.580267880 0.541692380
0.333348120 0.214707750 0.581681370
0.606661210 0.295122740 0.445976130
0.300496820 0.513169260 0.672111480
0.511885430 0.597142700 0.452450650
0.334213270 0.097707340 0.672836940
0.219052510 0.210239550 0.486316680
0.658895110 0.228494670 0.323996890
0.706303680 0.294212230 0.556919190
0.155696780 0.544433160 0.659448550
0.359177610 0.567241520 0.797698110
0.314850790 0.916569040 0.434326450
0.475566640 0.672360570 0.329924380
0.615071350 0.667392070 0.533964470
0.278274080 0.858654250 0.465749970
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)
0.47238039 0.21395676 0.49458497
0.57036963 0.45037288 0.40697297
0.32287055 0.35047355 0.67440605
0.37497219 0.58026788 0.54169238
0.33334812 0.21470775 0.58168137
0.60666121 0.29512274 0.44597613
0.30049682 0.51316926 0.67211148
0.51188543 0.59714270 0.45245065
0.33421327 0.09770734 0.67283694
0.21905251 0.21023955 0.48631668
0.65889511 0.22849467 0.32399689
0.70630368 0.29421223 0.55691919
0.15569678 0.54443316 0.65944855
0.35917761 0.56724152 0.79769811
0.31485079 0.91656904 0.43432645
0.47556664 0.67236057 0.32992438
0.61507135 0.66739207 0.53396447
0.27827408 0.85865425 0.46574997
position of ions in cartesian coordinates (Angst):
4.72380390 2.13956760 4.94584970
5.70369630 4.50372880 4.06972970
3.22870550 3.50473550 6.74406050
3.74972190 5.80267880 5.41692380
3.33348120 2.14707750 5.81681370
6.06661210 2.95122740 4.45976130
3.00496820 5.13169260 6.72111480
5.11885430 5.97142700 4.52450650
3.34213270 0.97707340 6.72836940
2.19052510 2.10239550 4.86316680
6.58895110 2.28494670 3.23996890
7.06303680 2.94212230 5.56919190
1.55696780 5.44433160 6.59448550
3.59177610 5.67241520 7.97698110
3.14850790 9.16569040 4.34326450
4.75566640 6.72360570 3.29924380
6.15071350 6.67392070 5.33964470
2.78274080 8.58654250 4.65749970
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741372E+03 (-0.1428125E+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 = 1068.72031397
-Hartree energ DENC = -2860.02945106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05198383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02039079
eigenvalues EBANDS = -267.35082360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.13723192 eV
energy without entropy = 374.11684113 energy(sigma->0) = 374.13043499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708330E+03 (-0.3581845E+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 = 1068.72031397
-Hartree energ DENC = -2860.02945106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05198383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145434
eigenvalues EBANDS = -638.16483961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30427945 eV
energy without entropy = 3.30282511 energy(sigma->0) = 3.30379467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000682E+03 (-0.9974022E+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 = 1068.72031397
-Hartree energ DENC = -2860.02945106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05198383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01430141
eigenvalues EBANDS = -738.24592994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76396380 eV
energy without entropy = -96.77826521 energy(sigma->0) = -96.76873094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4518448E+01 (-0.4507926E+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 = 1068.72031397
-Hartree energ DENC = -2860.02945106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05198383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01766054
eigenvalues EBANDS = -742.76773660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28241133 eV
energy without entropy = -101.30007187 energy(sigma->0) = -101.28829817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8847735E-01 (-0.8844029E-01)
number of electron 49.9999964 magnetization
augmentation part 2.7034729 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01
rms(prec ) = 0.27758E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -2860.02945106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05198383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01731755
eigenvalues EBANDS = -742.85587095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37088868 eV
energy without entropy = -101.38820623 energy(sigma->0) = -101.37666119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8689280E+01 (-0.3103360E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1344433 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -2962.22691449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89997799
PAW double counting = 3158.70984789 -3097.10745195
entropy T*S EENTRO = 0.01784149
eigenvalues EBANDS = -637.33037503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68160894 eV
energy without entropy = -92.69945043 energy(sigma->0) = -92.68755611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8694688E+00 (-0.1718566E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0484783 magnetization
Broyden mixing:
rms(total) = 0.47952E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1141 1.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -2988.65748870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08559635
PAW double counting = 4877.98022846 -4816.50459921
entropy T*S EENTRO = 0.01558835
eigenvalues EBANDS = -612.08693060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81214019 eV
energy without entropy = -91.82772854 energy(sigma->0) = -91.81733631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3757539E+00 (-0.5417623E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0670863 magnetization
Broyden mixing:
rms(total) = 0.16274E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1947 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3004.27500562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39097962
PAW double counting = 5649.12091567 -5587.65831179
entropy T*S EENTRO = 0.01417883
eigenvalues EBANDS = -597.38460816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43638629 eV
energy without entropy = -91.45056512 energy(sigma->0) = -91.44111257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8134163E-01 (-0.1323685E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0693953 magnetization
Broyden mixing:
rms(total) = 0.42192E-01 rms(broyden)= 0.42171E-01
rms(prec ) = 0.84927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
2.4324 1.0970 1.0970 1.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3020.00902948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39618248
PAW double counting = 5950.50825306 -5889.09873396
entropy T*S EENTRO = 0.01415567
eigenvalues EBANDS = -582.52133760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35504466 eV
energy without entropy = -91.36920033 energy(sigma->0) = -91.35976322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8144823E-02 (-0.4438066E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0587359 magnetization
Broyden mixing:
rms(total) = 0.30104E-01 rms(broyden)= 0.30092E-01
rms(prec ) = 0.52903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
2.4819 2.4819 0.9481 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3029.82067239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78190377
PAW double counting = 5962.70838369 -5901.31393110
entropy T*S EENTRO = 0.01451698
eigenvalues EBANDS = -573.07256595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34689984 eV
energy without entropy = -91.36141682 energy(sigma->0) = -91.35173883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4540949E-02 (-0.1260190E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0659906 magnetization
Broyden mixing:
rms(total) = 0.13875E-01 rms(broyden)= 0.13866E-01
rms(prec ) = 0.29415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
2.8063 1.9496 1.9496 0.9461 1.1563 1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3031.03886859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69104801
PAW double counting = 5884.03780018 -5822.59654017
entropy T*S EENTRO = 0.01445169
eigenvalues EBANDS = -571.81479707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35144079 eV
energy without entropy = -91.36589247 energy(sigma->0) = -91.35625802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3102245E-02 (-0.2801267E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0663298 magnetization
Broyden mixing:
rms(total) = 0.10812E-01 rms(broyden)= 0.10811E-01
rms(prec ) = 0.18967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
3.6213 2.5245 2.0666 1.1519 1.1519 0.9647 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3034.04352880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79061936
PAW double counting = 5901.06284669 -5839.61891227
entropy T*S EENTRO = 0.01442578
eigenvalues EBANDS = -568.91545895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35454303 eV
energy without entropy = -91.36896881 energy(sigma->0) = -91.35935163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3560686E-02 (-0.1609070E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0637411 magnetization
Broyden mixing:
rms(total) = 0.42442E-02 rms(broyden)= 0.42406E-02
rms(prec ) = 0.86538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
4.3246 2.5269 2.2014 1.5144 0.9527 1.0454 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3035.70856177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80960713
PAW double counting = 5902.11506975 -5840.67274147
entropy T*S EENTRO = 0.01447562
eigenvalues EBANDS = -567.27141815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35810372 eV
energy without entropy = -91.37257934 energy(sigma->0) = -91.36292893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3487394E-02 (-0.6579038E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0638577 magnetization
Broyden mixing:
rms(total) = 0.30826E-02 rms(broyden)= 0.30806E-02
rms(prec ) = 0.51899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
5.5357 2.6619 2.3060 1.6224 0.9219 1.0458 1.0458 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.22124395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80920786
PAW double counting = 5906.04246802 -5844.60033553
entropy T*S EENTRO = 0.01450344
eigenvalues EBANDS = -566.76165613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36159111 eV
energy without entropy = -91.37609456 energy(sigma->0) = -91.36642559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1119279E-02 (-0.1116231E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0633987 magnetization
Broyden mixing:
rms(total) = 0.29666E-02 rms(broyden)= 0.29663E-02
rms(prec ) = 0.43676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
5.9896 2.7509 2.0547 2.0547 0.9600 0.9600 1.1520 1.1520 1.2729 1.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.39309717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81344312
PAW double counting = 5907.61396545 -5846.17352846
entropy T*S EENTRO = 0.01449507
eigenvalues EBANDS = -566.59345357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36271039 eV
energy without entropy = -91.37720546 energy(sigma->0) = -91.36754208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1425503E-02 (-0.3800358E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0643284 magnetization
Broyden mixing:
rms(total) = 0.23201E-02 rms(broyden)= 0.23178E-02
rms(prec ) = 0.31765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9964
6.8324 3.1804 2.5322 1.9941 1.1585 1.1585 1.1906 0.9517 0.9517 1.0052
1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.26632907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80097562
PAW double counting = 5901.35370534 -5839.91063307
entropy T*S EENTRO = 0.01446404
eigenvalues EBANDS = -566.71178391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36413590 eV
energy without entropy = -91.37859993 energy(sigma->0) = -91.36895724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2702831E-03 (-0.5386239E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0642290 magnetization
Broyden mixing:
rms(total) = 0.14325E-02 rms(broyden)= 0.14323E-02
rms(prec ) = 0.18826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
6.9936 3.2992 2.5394 2.0825 1.4715 1.0079 1.0079 1.1486 1.1486 0.9458
0.9458 0.7733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.29543466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80225989
PAW double counting = 5903.08090303 -5841.63859955
entropy T*S EENTRO = 0.01447656
eigenvalues EBANDS = -566.68347662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36440618 eV
energy without entropy = -91.37888274 energy(sigma->0) = -91.36923170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1897450E-03 (-0.5388860E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0642548 magnetization
Broyden mixing:
rms(total) = 0.10713E-02 rms(broyden)= 0.10704E-02
rms(prec ) = 0.13615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9833
7.2023 3.8305 2.4375 2.4375 1.7253 1.1487 1.1487 1.0756 1.0756 0.9215
0.9215 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.26205598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80056038
PAW double counting = 5902.42837315 -5840.98574193
entropy T*S EENTRO = 0.01448330
eigenvalues EBANDS = -566.71567999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36459592 eV
energy without entropy = -91.37907922 energy(sigma->0) = -91.36942369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1457474E-03 (-0.1379253E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0641078 magnetization
Broyden mixing:
rms(total) = 0.53332E-03 rms(broyden)= 0.53320E-03
rms(prec ) = 0.70105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.5905 4.3319 2.7206 2.3599 1.9135 0.9773 0.9773 1.1788 1.1788 1.1287
1.1287 0.9093 0.9093 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.26013749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80091294
PAW double counting = 5903.07803808 -5841.63565651
entropy T*S EENTRO = 0.01448511
eigenvalues EBANDS = -566.71784896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36474167 eV
energy without entropy = -91.37922678 energy(sigma->0) = -91.36957004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4250105E-04 (-0.9294251E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0639499 magnetization
Broyden mixing:
rms(total) = 0.22587E-03 rms(broyden)= 0.22548E-03
rms(prec ) = 0.31474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.6899 4.5177 2.7029 2.4287 1.9539 0.9848 0.9848 1.1927 1.1927 1.3080
1.1672 1.1672 0.8944 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.27307659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80196881
PAW double counting = 5903.46511908 -5842.02292085
entropy T*S EENTRO = 0.01448271
eigenvalues EBANDS = -566.70582249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36478417 eV
energy without entropy = -91.37926688 energy(sigma->0) = -91.36961174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2139206E-04 (-0.4632488E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0639804 magnetization
Broyden mixing:
rms(total) = 0.21537E-03 rms(broyden)= 0.21519E-03
rms(prec ) = 0.27645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
7.8978 4.8923 2.7715 2.7715 2.1361 1.7978 0.9823 0.9823 1.1884 1.1884
1.1074 1.1074 0.9200 0.9200 0.9001 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.26456969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80152708
PAW double counting = 5903.17173313 -5841.72942170
entropy T*S EENTRO = 0.01448028
eigenvalues EBANDS = -566.71401982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36480556 eV
energy without entropy = -91.37928584 energy(sigma->0) = -91.36963232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6078081E-05 (-0.1213817E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0639804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72031397
-Hartree energ DENC = -3036.26392071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80149768
PAW double counting = 5903.12423844 -5841.68193122
entropy T*S EENTRO = 0.01448074
eigenvalues EBANDS = -566.71464174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36481164 eV
energy without entropy = -91.37929238 energy(sigma->0) = -91.36963856
--------------------------------------------------------------------------------------------------------
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 -79.6978 2 -79.7141 3 -79.7296 4 -79.7306 5 -93.1403
6 -93.1421 7 -93.1631 8 -93.1502 9 -39.6821 10 -39.6559
11 -39.6838 12 -39.6376 13 -39.7004 14 -39.6985 15 -40.4002
16 -39.6917 17 -39.6629 18 -40.4023
E-fermi : -5.7125 XC(G=0): -2.6029 alpha+bet : -1.5350
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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
13.682 -16.764 -0.039 -0.019 0.003 0.049 0.024 -0.003
-16.764 20.571 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.247 0.012 -0.036 12.658 -0.016 0.049
-0.019 0.024 0.012 -10.253 0.064 -0.016 12.666 -0.086
0.003 -0.003 -0.036 0.064 -10.349 0.049 -0.086 12.794
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.136 0.065 -0.010 0.055 0.026 -0.004
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0.136 0.126 2.261 -0.029 0.072 0.276 -0.017 0.050
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-0.004 -0.002 0.050 -0.087 0.417 0.014 -0.024 0.079
------------------------ 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 131.80262 1241.63039 -304.71481 -39.40926 -36.84460 -730.27716
Hartree 827.93357 1686.14262 522.18631 -34.33715 -23.56510 -471.94946
E(xc) -204.55665 -203.94283 -204.84090 0.05805 -0.07611 -0.65661
Local -1538.32374 -3484.41170 -807.98875 76.03450 57.31068 1176.89828
n-local 14.89499 13.90051 15.31967 -0.49133 0.16962 1.00808
augment 7.63230 6.97502 7.99438 0.01107 0.05468 0.78371
Kinetic 750.11075 729.31289 761.40826 -1.88316 2.94280 23.98624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9731068 -2.8600301 -3.1028011 -0.0172891 -0.0080208 -0.2069207
in kB -4.7634444 -4.5822753 -4.9712376 -0.0277002 -0.0128507 -0.3315237
external PRESSURE = -4.7723191 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.577E+02 0.361E+02 -.199E+03 -.654E+02 -.990E+00 0.159E+02 0.766E+01 0.822E-04 0.174E-03 0.201E-03
-.130E+03 -.447E+02 0.157E+03 0.134E+03 0.465E+02 -.174E+03 -.416E+01 -.168E+01 0.169E+02 0.172E-03 0.252E-03 -.444E-03
0.837E+02 0.566E+02 -.186E+03 -.812E+02 -.623E+02 0.205E+03 -.251E+01 0.559E+01 -.186E+02 -.798E-04 -.929E-04 0.687E-03
0.898E+02 -.158E+03 0.179E+02 -.102E+03 0.168E+03 -.261E+02 0.125E+02 -.978E+01 0.827E+01 -.324E-04 0.305E-03 0.269E-04
0.115E+03 0.138E+03 -.192E+02 -.117E+03 -.141E+03 0.190E+02 0.247E+01 0.247E+01 0.227E+00 -.796E-03 0.426E-03 0.928E-03
-.166E+03 0.812E+02 0.415E+02 0.169E+03 -.825E+02 -.415E+02 -.327E+01 0.121E+01 -.319E-01 0.610E-03 0.904E-03 -.389E-03
0.106E+03 -.919E+02 -.132E+03 -.107E+03 0.936E+02 0.134E+03 0.167E+01 -.157E+01 -.226E+01 0.155E-03 -.455E-03 0.794E-04
-.773E+02 -.154E+03 0.611E+02 0.788E+02 0.157E+03 -.617E+02 -.141E+01 -.311E+01 0.580E+00 0.339E-04 -.344E-03 -.104E-03
0.929E+01 0.407E+02 -.315E+02 -.927E+01 -.432E+02 0.335E+02 -.220E-01 0.255E+01 -.198E+01 -.559E-04 -.403E-04 0.789E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.105E+00 0.203E+01 -.741E-04 0.468E-05 0.298E-04
-.288E+02 0.254E+02 0.401E+02 0.299E+02 -.269E+02 -.427E+02 -.113E+01 0.144E+01 0.265E+01 0.516E-04 0.821E-05 -.829E-04
-.453E+02 0.945E+01 -.281E+02 0.474E+02 -.947E+01 0.304E+02 -.210E+01 0.270E-01 -.234E+01 0.640E-04 0.469E-04 0.398E-04
0.506E+02 -.169E+02 -.910E+01 -.537E+02 0.176E+02 0.884E+01 0.311E+01 -.675E+00 0.280E+00 -.757E-05 -.150E-04 0.523E-04
-.668E+01 -.234E+02 -.488E+02 0.792E+01 0.246E+02 0.515E+02 -.126E+01 -.115E+01 -.269E+01 0.978E-05 0.139E-05 0.435E-04
-.128E+00 -.130E+02 0.177E+02 0.252E+01 0.168E+02 -.198E+02 -.243E+01 -.383E+01 0.210E+01 0.133E-04 -.456E-04 0.298E-04
0.282E+01 -.317E+02 0.432E+02 -.359E+01 0.333E+02 -.459E+02 0.806E+00 -.164E+01 0.267E+01 0.200E-04 0.145E-04 -.320E-04
-.388E+02 -.331E+02 -.182E+02 0.410E+02 0.346E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.281E-04 -.241E-05 -.250E-05
0.223E+02 0.829E+01 -.160E+01 -.247E+02 -.121E+02 0.365E+01 0.244E+01 0.387E+01 -.208E+01 0.505E-04 0.102E-04 0.202E-04
-----------------------------------------------------------------------------------------------
-.397E+01 -.824E+01 -.116E+02 -.178E-13 0.178E-13 -.426E-13 0.395E+01 0.822E+01 0.117E+02 0.188E-03 0.115E-02 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72380 2.13957 4.94585 0.047290 -0.020510 -0.033070
5.70370 4.50373 4.06973 -0.004711 0.082614 -0.013419
3.22871 3.50474 6.74406 -0.007911 -0.082668 -0.010377
3.74972 5.80268 5.41692 -0.041626 -0.004649 0.059179
3.33348 2.14708 5.81681 -0.025907 0.043347 0.032825
6.06661 2.95123 4.45976 -0.008737 -0.042116 0.018505
3.00497 5.13169 6.72111 0.018220 0.067354 -0.051982
5.11885 5.97143 4.52451 0.026876 -0.054068 0.017419
3.34213 0.97707 6.72837 -0.000050 0.000249 0.026329
2.19053 2.10240 4.86317 -0.012917 -0.001482 0.003336
6.58895 2.28495 3.23997 -0.011514 0.002790 0.009712
7.06304 2.94212 5.56919 0.001115 0.008963 -0.012950
1.55697 5.44433 6.59449 -0.006216 -0.009448 0.019442
3.59178 5.67242 7.97698 -0.009581 0.004286 -0.010868
3.14851 9.16569 4.34326 -0.041740 -0.056922 0.017181
4.75567 6.72361 3.29924 0.036352 -0.003940 -0.019756
6.15071 6.67392 5.33964 0.000769 0.000592 -0.017065
2.78274 8.58654 4.65750 0.040287 0.065607 -0.034442
-----------------------------------------------------------------------------------
total drift: -0.018942 -0.015506 0.025248
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3648116421 eV
energy without entropy= -91.3792923850 energy(sigma->0) = -91.36963856
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.972 0.005 4.214
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.306 1.934
6 0.671 0.956 0.308 1.934
7 0.673 0.956 0.306 1.935
8 0.672 0.955 0.306 1.933
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.159
User time (sec): 156.963
System time (sec): 1.196
Elapsed time (sec): 158.501
Maximum memory used (kb): 888912.
Average memory used (kb): N/A
Minor page faults: 137587
Major page faults: 0
Voluntary context switches: 3981