./iterations/neb0_image09_iter256_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 08:27:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 5 1.64 6 1.64
2 0.571 0.450 0.407- 6 1.64 8 1.65
3 0.323 0.351 0.674- 7 1.64 5 1.65
4 0.375 0.580 0.541- 8 1.64 7 1.65
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 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
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 0.545 0.660- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.917 0.435- 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 0.465- 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)
0.472386700 0.213887290 0.494645660
0.570510940 0.450210780 0.407294670
0.322811030 0.350521980 0.674305840
0.375102580 0.580410180 0.541471090
0.333340510 0.214692420 0.581652080
0.606722070 0.294997210 0.446070510
0.300490350 0.513132020 0.672171880
0.511847710 0.597137150 0.452465810
0.334144100 0.097810310 0.672911870
0.219115140 0.210120300 0.486226370
0.658867860 0.228482840 0.323978120
0.706399420 0.293701950 0.556972180
0.155778250 0.544568560 0.659560280
0.359301210 0.567060050 0.797659210
0.314580420 0.917184790 0.434807510
0.475793370 0.672293030 0.329787060
0.615106530 0.667423380 0.533788370
0.277787960 0.858883670 0.465289120
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)
0.47238670 0.21388729 0.49464566
0.57051094 0.45021078 0.40729467
0.32281103 0.35052198 0.67430584
0.37510258 0.58041018 0.54147109
0.33334051 0.21469242 0.58165208
0.60672207 0.29499721 0.44607051
0.30049035 0.51313202 0.67217188
0.51184771 0.59713715 0.45246581
0.33414410 0.09781031 0.67291187
0.21911514 0.21012030 0.48622637
0.65886786 0.22848284 0.32397812
0.70639942 0.29370195 0.55697218
0.15577825 0.54456856 0.65956028
0.35930121 0.56706005 0.79765921
0.31458042 0.91718479 0.43480751
0.47579337 0.67229303 0.32978706
0.61510653 0.66742338 0.53378837
0.27778796 0.85888367 0.46528912
position of ions in cartesian coordinates (Angst):
4.72386700 2.13887290 4.94645660
5.70510940 4.50210780 4.07294670
3.22811030 3.50521980 6.74305840
3.75102580 5.80410180 5.41471090
3.33340510 2.14692420 5.81652080
6.06722070 2.94997210 4.46070510
3.00490350 5.13132020 6.72171880
5.11847710 5.97137150 4.52465810
3.34144100 0.97810310 6.72911870
2.19115140 2.10120300 4.86226370
6.58867860 2.28482840 3.23978120
7.06399420 2.93701950 5.56972180
1.55778250 5.44568560 6.59560280
3.59301210 5.67060050 7.97659210
3.14580420 9.17184790 4.34807510
4.75793370 6.72293030 3.29787060
6.15106530 6.67423380 5.33788370
2.77787960 8.58883670 4.65289120
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 4068 (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) : 0.3741455E+03 (-0.1428139E+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 = 1068.73909945
-Hartree energ DENC = -2860.01841918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05304740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02037517
eigenvalues EBANDS = -267.37344897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.14547186 eV
energy without entropy = 374.12509669 energy(sigma->0) = 374.13868014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708510E+03 (-0.3582048E+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 = 1068.73909945
-Hartree energ DENC = -2860.01841918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05304740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145368
eigenvalues EBANDS = -638.20551461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29448473 eV
energy without entropy = 3.29303105 energy(sigma->0) = 3.29400017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9995950E+02 (-0.9963082E+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 = 1068.73909945
-Hartree energ DENC = -2860.01841918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05304740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01418831
eigenvalues EBANDS = -738.17774582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66501185 eV
energy without entropy = -96.67920016 energy(sigma->0) = -96.66974129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4616251E+01 (-0.4605440E+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 = 1068.73909945
-Hartree energ DENC = -2860.01841918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05304740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01753153
eigenvalues EBANDS = -742.79734015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28126296 eV
energy without entropy = -101.29879449 energy(sigma->0) = -101.28710681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9115168E-01 (-0.9111336E-01)
number of electron 49.9999981 magnetization
augmentation part 2.7034121 magnetization
Broyden mixing:
rms(total) = 0.22722E+01 rms(broyden)= 0.22713E+01
rms(prec ) = 0.27759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -2860.01841918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05304740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01720445
eigenvalues EBANDS = -742.88816476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37241465 eV
energy without entropy = -101.38961910 energy(sigma->0) = -101.37814946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8690789E+01 (-0.3100707E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1347112 magnetization
Broyden mixing:
rms(total) = 0.11912E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -2962.21739065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90129125
PAW double counting = 3159.01500318 -3097.41278159
entropy T*S EENTRO = 0.01770212
eigenvalues EBANDS = -637.35970093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68162597 eV
energy without entropy = -92.69932808 energy(sigma->0) = -92.68752667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8702559E+00 (-0.1719176E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0485870 magnetization
Broyden mixing:
rms(total) = 0.47945E+00 rms(broyden)= 0.47939E+00
rms(prec ) = 0.58305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1144 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -2988.67277138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08907354
PAW double counting = 4879.69534157 -4818.22055958
entropy T*S EENTRO = 0.01546024
eigenvalues EBANDS = -612.09216513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81137008 eV
energy without entropy = -91.82683033 energy(sigma->0) = -91.81652350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756672E+00 (-0.5417973E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0671963 magnetization
Broyden mixing:
rms(total) = 0.16275E+00 rms(broyden)= 0.16274E+00
rms(prec ) = 0.22163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1945 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3004.28596475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39407436
PAW double counting = 5650.73824131 -5589.27651899
entropy T*S EENTRO = 0.01406450
eigenvalues EBANDS = -597.39384997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43570290 eV
energy without entropy = -91.44976740 energy(sigma->0) = -91.44039107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8134532E-01 (-0.1323850E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0695116 magnetization
Broyden mixing:
rms(total) = 0.42191E-01 rms(broyden)= 0.42170E-01
rms(prec ) = 0.84934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
2.4316 1.0971 1.0971 1.6748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3020.02200171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39930255
PAW double counting = 5951.93221230 -5890.52363588
entropy T*S EENTRO = 0.01403374
eigenvalues EBANDS = -582.52851923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35435758 eV
energy without entropy = -91.36839133 energy(sigma->0) = -91.35903550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8166895E-02 (-0.4429610E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0588724 magnetization
Broyden mixing:
rms(total) = 0.30083E-01 rms(broyden)= 0.30071E-01
rms(prec ) = 0.52900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
2.4816 2.4816 0.9481 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3029.82668865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78477302
PAW double counting = 5964.16833386 -5902.77479922
entropy T*S EENTRO = 0.01438358
eigenvalues EBANDS = -573.08644392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34619069 eV
energy without entropy = -91.36057426 energy(sigma->0) = -91.35098521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4547385E-02 (-0.1259311E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0661285 magnetization
Broyden mixing:
rms(total) = 0.13889E-01 rms(broyden)= 0.13880E-01
rms(prec ) = 0.29422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
2.8079 1.9499 1.9499 0.9455 1.1556 1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3031.05355052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69417188
PAW double counting = 5885.46797137 -5824.02760432
entropy T*S EENTRO = 0.01432248
eigenvalues EBANDS = -571.82029962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35073807 eV
energy without entropy = -91.36506056 energy(sigma->0) = -91.35551223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3092984E-02 (-0.2785277E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0664617 magnetization
Broyden mixing:
rms(total) = 0.10844E-01 rms(broyden)= 0.10843E-01
rms(prec ) = 0.18989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
3.6215 2.5215 2.0717 1.1527 1.1527 0.9603 1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3034.05571141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79355077
PAW double counting = 5902.45995222 -5841.01690326
entropy T*S EENTRO = 0.01429786
eigenvalues EBANDS = -568.92326788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35383106 eV
energy without entropy = -91.36812892 energy(sigma->0) = -91.35859701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3585480E-02 (-0.1659432E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0637906 magnetization
Broyden mixing:
rms(total) = 0.42381E-02 rms(broyden)= 0.42343E-02
rms(prec ) = 0.86307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
4.3399 2.5303 2.2017 1.4973 0.9541 1.0440 1.1567 1.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3035.73947778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81358030
PAW double counting = 5904.07828765 -5842.63702865
entropy T*S EENTRO = 0.01434978
eigenvalues EBANDS = -567.26137849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35741654 eV
energy without entropy = -91.37176632 energy(sigma->0) = -91.36219980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3420810E-02 (-0.6231347E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0639383 magnetization
Broyden mixing:
rms(total) = 0.29667E-02 rms(broyden)= 0.29647E-02
rms(prec ) = 0.50988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9265
5.5600 2.6762 2.2991 1.6095 0.9249 1.0619 1.0619 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.23416725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81248692
PAW double counting = 5907.36500510 -5845.92375249
entropy T*S EENTRO = 0.01437837
eigenvalues EBANDS = -566.76903864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36083735 eV
energy without entropy = -91.37521571 energy(sigma->0) = -91.36563014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1197458E-02 (-0.1137115E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0635165 magnetization
Broyden mixing:
rms(total) = 0.28656E-02 rms(broyden)= 0.28652E-02
rms(prec ) = 0.42481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9743
6.0564 2.7484 2.1151 2.1151 0.9621 0.9621 1.1499 1.1499 1.2420 1.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.40394219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81626365
PAW double counting = 5908.78166642 -5847.34195553
entropy T*S EENTRO = 0.01436973
eigenvalues EBANDS = -566.60268755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36203480 eV
energy without entropy = -91.37640454 energy(sigma->0) = -91.36682472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1418343E-02 (-0.3411396E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0644934 magnetization
Broyden mixing:
rms(total) = 0.20508E-02 rms(broyden)= 0.20485E-02
rms(prec ) = 0.28383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
6.8332 3.1987 2.5378 1.9944 1.1582 1.1582 1.2086 0.9443 0.9443 1.0249
1.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.27142448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80356498
PAW double counting = 5902.81824644 -5841.37596969
entropy T*S EENTRO = 0.01434239
eigenvalues EBANDS = -566.72646344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36345315 eV
energy without entropy = -91.37779554 energy(sigma->0) = -91.36823394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2655496E-03 (-0.4493924E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0643710 magnetization
Broyden mixing:
rms(total) = 0.13167E-02 rms(broyden)= 0.13166E-02
rms(prec ) = 0.17425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
7.0470 3.3705 2.5579 2.1021 1.5586 1.0599 1.0599 1.1437 1.1437 0.9445
0.9445 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.30696288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80529831
PAW double counting = 5904.50597686 -5843.06448807
entropy T*S EENTRO = 0.01435403
eigenvalues EBANDS = -566.69214759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36371870 eV
energy without entropy = -91.37807273 energy(sigma->0) = -91.36850337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2120533E-03 (-0.5041854E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0643089 magnetization
Broyden mixing:
rms(total) = 0.97830E-03 rms(broyden)= 0.97741E-03
rms(prec ) = 0.12491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
7.2110 3.9220 2.4829 2.4829 1.7690 1.1470 1.1470 1.0620 1.0620 0.9187
0.9187 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.27688945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80390665
PAW double counting = 5904.01128680 -5842.56958267
entropy T*S EENTRO = 0.01436174
eigenvalues EBANDS = -566.72126447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36393075 eV
energy without entropy = -91.37829249 energy(sigma->0) = -91.36871800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1155373E-03 (-0.1022630E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0641977 magnetization
Broyden mixing:
rms(total) = 0.48874E-03 rms(broyden)= 0.48864E-03
rms(prec ) = 0.64748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
7.6247 4.3718 2.7486 2.3484 1.9289 1.0150 1.0150 1.1823 1.1823 1.1539
1.1539 0.9224 0.9224 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.27082694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80393063
PAW double counting = 5904.46761132 -5843.02612304
entropy T*S EENTRO = 0.01436151
eigenvalues EBANDS = -566.72725041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36404629 eV
energy without entropy = -91.37840780 energy(sigma->0) = -91.36883346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3766770E-04 (-0.1039053E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0640708 magnetization
Broyden mixing:
rms(total) = 0.21207E-03 rms(broyden)= 0.21148E-03
rms(prec ) = 0.29620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.7100 4.5720 2.7232 2.4930 1.9067 0.9954 0.9954 1.2242 1.2242 1.1952
1.1952 1.2210 0.9258 0.9258 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.28560432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80508043
PAW double counting = 5904.88889743 -5843.44760026
entropy T*S EENTRO = 0.01435861
eigenvalues EBANDS = -566.71346650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36408395 eV
energy without entropy = -91.37844257 energy(sigma->0) = -91.36887016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1815651E-04 (-0.3014788E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0640908 magnetization
Broyden mixing:
rms(total) = 0.19876E-03 rms(broyden)= 0.19869E-03
rms(prec ) = 0.25685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0290
7.8981 4.8794 2.7452 2.7452 2.0828 1.7463 1.0035 1.0035 1.2155 1.2155
1.1232 1.1232 0.9137 0.9137 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.27648100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80456026
PAW double counting = 5904.61001707 -5843.16860498
entropy T*S EENTRO = 0.01435773
eigenvalues EBANDS = -566.72220184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36410211 eV
energy without entropy = -91.37845984 energy(sigma->0) = -91.36888802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5472488E-05 (-0.9409452E-07)
number of electron 49.9999982 magnetization
augmentation part 2.0640908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73909945
-Hartree energ DENC = -3036.27615995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80455733
PAW double counting = 5904.59599489 -5843.15456879
entropy T*S EENTRO = 0.01435810
eigenvalues EBANDS = -566.72253982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36410758 eV
energy without entropy = -91.37846568 energy(sigma->0) = -91.36889362
--------------------------------------------------------------------------------------------------------
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 -79.6962 2 -79.7072 3 -79.7387 4 -79.7300 5 -93.1419
6 -93.1362 7 -93.1745 8 -93.1412 9 -39.6840 10 -39.6575
11 -39.6778 12 -39.6340 13 -39.7139 14 -39.7122 15 -40.3989
16 -39.6839 17 -39.6538 18 -40.4006
E-fermi : -5.7107 XC(G=0): -2.6028 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3206 2.00000
2 -23.7971 2.00000
3 -23.7904 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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--------------------------------------------------------------------------------------------------------
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 12.657 -0.016 0.049
-0.019 0.024 0.012 -10.253 0.064 -0.016 12.665 -0.086
0.003 -0.003 -0.036 0.064 -10.349 0.049 -0.086 12.794
0.049 -0.062 12.657 -0.016 0.049 -15.554 0.022 -0.065
0.024 -0.030 -0.016 12.665 -0.086 0.022 -15.564 0.116
-0.003 0.004 0.049 -0.086 12.794 -0.065 0.116 -15.737
total augmentation occupancy for first ion, spin component: 1
3.018 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 133.35274 1242.25944 -306.87520 -39.55786 -36.42896 -729.92925
Hartree 828.86065 1686.56607 520.85072 -34.31672 -23.41380 -471.77370
E(xc) -204.56192 -203.94407 -204.84676 0.05909 -0.07448 -0.65573
Local -1540.73299 -3485.38392 -804.64688 76.17102 56.83842 1176.42571
n-local 14.93712 13.88036 15.30338 -0.50696 0.15706 1.00810
augment 7.62896 6.97594 7.99853 0.01281 0.05498 0.78247
Kinetic 750.08631 729.26301 761.53899 -1.88008 2.90210 23.95366
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8960737 -2.8501257 -3.1441617 -0.0186973 0.0353261 -0.1887375
in kB -4.6400237 -4.5664067 -5.0375047 -0.0299564 0.0565987 -0.3023909
external PRESSURE = -4.7479784 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 0.576E+02 0.361E+02 -.199E+03 -.653E+02 -.101E+01 0.159E+02 0.767E+01 0.524E-04 0.193E-03 0.209E-03
-.130E+03 -.449E+02 0.156E+03 0.134E+03 0.468E+02 -.173E+03 -.417E+01 -.176E+01 0.167E+02 0.170E-03 0.213E-03 -.377E-03
0.839E+02 0.566E+02 -.186E+03 -.814E+02 -.623E+02 0.205E+03 -.250E+01 0.564E+01 -.185E+02 -.553E-04 -.790E-04 0.556E-03
0.903E+02 -.158E+03 0.176E+02 -.103E+03 0.168E+03 -.256E+02 0.126E+02 -.976E+01 0.817E+01 0.134E-04 0.228E-03 0.426E-04
0.115E+03 0.138E+03 -.193E+02 -.117E+03 -.141E+03 0.191E+02 0.245E+01 0.250E+01 0.241E+00 -.633E-03 0.311E-03 0.739E-03
-.166E+03 0.815E+02 0.415E+02 0.169E+03 -.827E+02 -.415E+02 -.326E+01 0.117E+01 -.178E-01 0.498E-03 0.683E-03 -.303E-03
0.105E+03 -.923E+02 -.131E+03 -.107E+03 0.939E+02 0.134E+03 0.174E+01 -.148E+01 -.242E+01 0.106E-03 -.338E-03 0.121E-03
-.777E+02 -.154E+03 0.616E+02 0.791E+02 0.157E+03 -.621E+02 -.129E+01 -.315E+01 0.470E+00 0.484E-04 -.215E-03 -.926E-04
0.931E+01 0.407E+02 -.315E+02 -.929E+01 -.432E+02 0.335E+02 -.209E-01 0.255E+01 -.198E+01 -.489E-04 -.441E-04 0.717E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.108E+00 0.203E+01 -.665E-04 0.432E-05 0.244E-04
-.288E+02 0.254E+02 0.401E+02 0.299E+02 -.268E+02 -.428E+02 -.113E+01 0.144E+01 0.265E+01 0.479E-04 0.306E-06 -.818E-04
-.453E+02 0.953E+01 -.281E+02 0.474E+02 -.956E+01 0.304E+02 -.210E+01 0.354E-01 -.234E+01 0.574E-04 0.419E-04 0.421E-04
0.505E+02 -.169E+02 -.912E+01 -.537E+02 0.176E+02 0.886E+01 0.311E+01 -.679E+00 0.279E+00 -.162E-04 -.880E-05 0.531E-04
-.672E+01 -.234E+02 -.488E+02 0.798E+01 0.246E+02 0.515E+02 -.126E+01 -.115E+01 -.270E+01 0.112E-04 0.109E-04 0.499E-04
-.162E+00 -.130E+02 0.175E+02 0.256E+01 0.168E+02 -.195E+02 -.244E+01 -.385E+01 0.204E+01 0.193E-04 -.384E-04 0.259E-04
0.276E+01 -.317E+02 0.433E+02 -.352E+01 0.333E+02 -.459E+02 0.799E+00 -.164E+01 0.267E+01 0.186E-04 0.265E-04 -.399E-04
-.389E+02 -.331E+02 -.182E+02 0.411E+02 0.346E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.206E-04 0.516E-05 0.310E-05
0.224E+02 0.845E+01 -.132E+01 -.248E+02 -.123E+02 0.330E+01 0.245E+01 0.389E+01 -.202E+01 0.489E-04 0.664E-05 0.223E-04
-----------------------------------------------------------------------------------------------
-.422E+01 -.825E+01 -.112E+02 -.107E-13 -.231E-13 0.488E-14 0.420E+01 0.824E+01 0.112E+02 0.252E-03 0.100E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72387 2.13887 4.94646 0.048397 -0.023657 -0.032948
5.70511 4.50211 4.07295 -0.018079 0.126824 -0.014039
3.22811 3.50522 6.74306 -0.007438 -0.097309 -0.013096
3.75103 5.80410 5.41471 -0.145722 -0.049161 0.171424
3.33341 2.14692 5.81652 -0.027195 0.042244 0.031642
6.06722 2.94997 4.46071 -0.003681 -0.056911 0.016147
3.00490 5.13132 6.72172 0.060620 0.111796 -0.130572
5.11848 5.97137 4.52466 0.096061 -0.068645 -0.028577
3.34144 0.97810 6.72912 -0.000480 -0.003809 0.029836
2.19115 2.10120 4.86226 -0.015357 0.000280 0.003807
6.58868 2.28483 3.23978 -0.012217 0.001157 0.011029
7.06399 2.93702 5.56972 0.002148 0.010935 -0.011650
1.55778 5.44569 6.59560 -0.012874 -0.007252 0.016674
3.59301 5.67060 7.97659 -0.003803 0.012103 -0.001894
3.14580 9.17185 4.34808 -0.044572 -0.062242 0.018104
4.75793 6.72293 3.29787 0.035566 -0.010376 -0.018881
6.15107 6.67423 5.33788 0.005242 0.004259 -0.011414
2.77788 8.58884 4.65289 0.043385 0.069765 -0.035591
-----------------------------------------------------------------------------------
total drift: -0.017743 -0.013297 0.022744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3641075837 eV
energy without entropy= -91.3784656841 energy(sigma->0) = -91.36889362
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.306 1.935
6 0.671 0.956 0.308 1.935
7 0.673 0.955 0.305 1.933
8 0.672 0.956 0.307 1.935
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 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): 157.380
User time (sec): 156.564
System time (sec): 0.816
Elapsed time (sec): 157.578
Maximum memory used (kb): 886664.
Average memory used (kb): N/A
Minor page faults: 157760
Major page faults: 0
Voluntary context switches: 2570