./iterations/neb0_image03_iter267_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 08:57:53
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 0.457 0.267 0.486- 6 1.64 5 1.64
2 0.540 0.494 0.369- 6 1.63 8 1.65
3 0.304 0.357 0.692- 5 1.64 7 1.64
4 0.303 0.624 0.632- 18 0.97 7 1.65
5 0.324 0.241 0.578- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.349 0.430- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.252 0.507 0.736- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.565 0.656 0.365- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.342 0.112 0.650- 5 1.49
10 0.205 0.238 0.487- 5 1.49
11 0.646 0.269 0.320- 6 1.49
12 0.683 0.371 0.542- 6 1.49
13 0.103 0.502 0.748- 7 1.50
14 0.318 0.542 0.865- 7 1.48
15 0.433 0.721 0.342- 8 1.49
16 0.657 0.690 0.254- 8 1.48
17 0.626 0.704 0.492- 8 1.49
18 0.265 0.629 0.543- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457485240 0.266573050 0.486264330
0.540039250 0.493666240 0.369302230
0.303502160 0.357300150 0.691523090
0.303199130 0.624488120 0.631747890
0.324229990 0.240766650 0.578019160
0.587046160 0.349380190 0.429861720
0.252146220 0.506864570 0.736381780
0.565273270 0.656470440 0.365161270
0.341727110 0.111830520 0.649722170
0.205477980 0.238276380 0.487316060
0.646146910 0.269076300 0.319524940
0.682746640 0.371357780 0.542066330
0.102876850 0.501656130 0.747980440
0.317534320 0.541572670 0.865026510
0.432788000 0.720530880 0.341804770
0.657232160 0.689878320 0.253691820
0.625656710 0.704088840 0.492472790
0.264978030 0.628740800 0.543190280
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)
0.45748524 0.26657305 0.48626433
0.54003925 0.49366624 0.36930223
0.30350216 0.35730015 0.69152309
0.30319913 0.62448812 0.63174789
0.32422999 0.24076665 0.57801916
0.58704616 0.34938019 0.42986172
0.25214622 0.50686457 0.73638178
0.56527327 0.65647044 0.36516127
0.34172711 0.11183052 0.64972217
0.20547798 0.23827638 0.48731606
0.64614691 0.26907630 0.31952494
0.68274664 0.37135778 0.54206633
0.10287685 0.50165613 0.74798044
0.31753432 0.54157267 0.86502651
0.43278800 0.72053088 0.34180477
0.65723216 0.68987832 0.25369182
0.62565671 0.70408884 0.49247279
0.26497803 0.62874080 0.54319028
position of ions in cartesian coordinates (Angst):
4.57485240 2.66573050 4.86264330
5.40039250 4.93666240 3.69302230
3.03502160 3.57300150 6.91523090
3.03199130 6.24488120 6.31747890
3.24229990 2.40766650 5.78019160
5.87046160 3.49380190 4.29861720
2.52146220 5.06864570 7.36381780
5.65273270 6.56470440 3.65161270
3.41727110 1.11830520 6.49722170
2.05477980 2.38276380 4.87316060
6.46146910 2.69076300 3.19524940
6.82746640 3.71357780 5.42066330
1.02876850 5.01656130 7.47980440
3.17534320 5.41572670 8.65026510
4.32788000 7.20530880 3.41804770
6.57232160 6.89878320 2.53691820
6.25656710 7.04088840 4.92472790
2.64978030 6.28740800 5.43190280
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1335
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3635398E+03 (-0.1432682E+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 = 843.20222070
-Hartree energ DENC = -2637.12923153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81249572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00551843
eigenvalues EBANDS = -275.07604768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.53977363 eV
energy without entropy = 363.53425520 energy(sigma->0) = 363.53793416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3612219E+03 (-0.3491704E+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 = 843.20222070
-Hartree energ DENC = -2637.12923153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81249572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00172541
eigenvalues EBANDS = -636.29418752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.31784076 eV
energy without entropy = 2.31611536 energy(sigma->0) = 2.31726563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9822804E+02 (-0.9790761E+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 = 843.20222070
-Hartree energ DENC = -2637.12923153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81249572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02166930
eigenvalues EBANDS = -734.54217035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.91019817 eV
energy without entropy = -95.93186747 energy(sigma->0) = -95.91742127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4423465E+01 (-0.4412917E+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 = 843.20222070
-Hartree energ DENC = -2637.12923153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81249572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02622023
eigenvalues EBANDS = -738.97018614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33366303 eV
energy without entropy = -100.35988326 energy(sigma->0) = -100.34240311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8719776E-01 (-0.8716917E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6786605 magnetization
Broyden mixing:
rms(total) = 0.22298E+01 rms(broyden)= 0.22287E+01
rms(prec ) = 0.27424E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2637.12923153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81249572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02596519
eigenvalues EBANDS = -739.05712886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42086079 eV
energy without entropy = -100.44682598 energy(sigma->0) = -100.42951585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8699162E+01 (-0.3141300E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1146451 magnetization
Broyden mixing:
rms(total) = 0.11737E+01 rms(broyden)= 0.11733E+01
rms(prec ) = 0.13081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2740.86682776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60555015
PAW double counting = 3112.40651014 -3050.83269617
entropy T*S EENTRO = 0.02566933
eigenvalues EBANDS = -631.89727661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72169902 eV
energy without entropy = -91.74736835 energy(sigma->0) = -91.73025546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8419957E+00 (-0.1802651E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0279426 magnetization
Broyden mixing:
rms(total) = 0.48470E+00 rms(broyden)= 0.48463E+00
rms(prec ) = 0.59237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1331 1.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2767.27957961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71158952
PAW double counting = 4745.97323860 -4684.51330840
entropy T*S EENTRO = 0.02530278
eigenvalues EBANDS = -606.63431811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87970331 eV
energy without entropy = -90.90500609 energy(sigma->0) = -90.88813757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3912110E+00 (-0.5557402E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0495430 magnetization
Broyden mixing:
rms(total) = 0.17026E+00 rms(broyden)= 0.17025E+00
rms(prec ) = 0.23251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1990 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2782.55957248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96885382
PAW double counting = 5463.30179516 -5401.84752235
entropy T*S EENTRO = 0.02469233
eigenvalues EBANDS = -592.21411064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48849227 eV
energy without entropy = -90.51318459 energy(sigma->0) = -90.49672304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9105921E-01 (-0.1356498E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0534433 magnetization
Broyden mixing:
rms(total) = 0.43862E-01 rms(broyden)= 0.43840E-01
rms(prec ) = 0.88034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.3673 1.1091 1.1091 1.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2798.66591524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00600995
PAW double counting = 5773.28163098 -5711.88144082
entropy T*S EENTRO = 0.02457864
eigenvalues EBANDS = -576.99966847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39743306 eV
energy without entropy = -90.42201170 energy(sigma->0) = -90.40562594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6110455E-02 (-0.4675258E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0429124 magnetization
Broyden mixing:
rms(total) = 0.33241E-01 rms(broyden)= 0.33225E-01
rms(prec ) = 0.57717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.1783 2.1783 0.9041 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2807.09103104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36543422
PAW double counting = 5807.91723828 -5746.53129168
entropy T*S EENTRO = 0.02442233
eigenvalues EBANDS = -568.91346662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39132260 eV
energy without entropy = -90.41574494 energy(sigma->0) = -90.39946338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4000202E-02 (-0.7023931E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0459976 magnetization
Broyden mixing:
rms(total) = 0.12223E-01 rms(broyden)= 0.12217E-01
rms(prec ) = 0.33879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
2.6448 2.1362 1.0456 1.0456 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2808.06677893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31499354
PAW double counting = 5757.81879292 -5696.39977271
entropy T*S EENTRO = 0.02440376
eigenvalues EBANDS = -567.92433329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39532281 eV
energy without entropy = -90.41972657 energy(sigma->0) = -90.40345739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3352376E-02 (-0.5393416E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0481698 magnetization
Broyden mixing:
rms(total) = 0.11646E-01 rms(broyden)= 0.11641E-01
rms(prec ) = 0.23370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
2.7212 2.7212 1.1800 1.1800 0.9816 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2810.86075451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40164580
PAW double counting = 5758.87695223 -5697.44771967
entropy T*S EENTRO = 0.02430105
eigenvalues EBANDS = -565.23047198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39867518 eV
energy without entropy = -90.42297623 energy(sigma->0) = -90.40677553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.4181584E-02 (-0.1377569E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0478897 magnetization
Broyden mixing:
rms(total) = 0.83388E-02 rms(broyden)= 0.83374E-02
rms(prec ) = 0.14691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
3.5409 2.3499 2.3499 0.9420 1.0952 1.0952 1.0446 1.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2812.09773587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39424661
PAW double counting = 5738.71263214 -5677.27532030
entropy T*S EENTRO = 0.02425042
eigenvalues EBANDS = -563.99830166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40285677 eV
energy without entropy = -90.42710719 energy(sigma->0) = -90.41094024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3240733E-02 (-0.1191105E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0461755 magnetization
Broyden mixing:
rms(total) = 0.51351E-02 rms(broyden)= 0.51332E-02
rms(prec ) = 0.83163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
4.6148 2.4893 2.4893 1.1485 1.1485 1.1540 0.8997 1.0101 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.53748637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44179219
PAW double counting = 5755.93484827 -5694.49957762
entropy T*S EENTRO = 0.02421202
eigenvalues EBANDS = -562.60725788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40609750 eV
energy without entropy = -90.43030952 energy(sigma->0) = -90.41416817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2229640E-02 (-0.3399365E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0460743 magnetization
Broyden mixing:
rms(total) = 0.27093E-02 rms(broyden)= 0.27085E-02
rms(prec ) = 0.46411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8805
5.6902 2.7167 2.3999 1.7592 1.0414 1.0414 1.1093 1.1093 0.9525 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.84294928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43878723
PAW double counting = 5751.02022739 -5689.58561026
entropy T*S EENTRO = 0.02418780
eigenvalues EBANDS = -562.30034192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40832714 eV
energy without entropy = -90.43251494 energy(sigma->0) = -90.41638974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1369497E-02 (-0.3138874E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0472508 magnetization
Broyden mixing:
rms(total) = 0.25026E-02 rms(broyden)= 0.25009E-02
rms(prec ) = 0.35782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
5.8896 2.7918 2.5558 1.7089 1.0347 1.0347 1.1439 1.1439 1.1359 0.9697
0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.73461517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42449837
PAW double counting = 5747.13635444 -5685.69937236
entropy T*S EENTRO = 0.02418712
eigenvalues EBANDS = -562.39812092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40969664 eV
energy without entropy = -90.43388375 energy(sigma->0) = -90.41775901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.5737384E-03 (-0.9987670E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0468571 magnetization
Broyden mixing:
rms(total) = 0.11768E-02 rms(broyden)= 0.11760E-02
rms(prec ) = 0.17196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8376
6.2066 2.9140 2.2145 2.2145 1.0597 1.0597 1.3279 1.1006 1.1006 1.1430
0.9549 0.7554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.80225080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42704488
PAW double counting = 5750.35594262 -5688.92022109
entropy T*S EENTRO = 0.02419833
eigenvalues EBANDS = -562.33235622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41027037 eV
energy without entropy = -90.43446871 energy(sigma->0) = -90.41833649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2444343E-03 (-0.4973820E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0466802 magnetization
Broyden mixing:
rms(total) = 0.11445E-02 rms(broyden)= 0.11440E-02
rms(prec ) = 0.15615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.0124 3.6642 2.5843 2.2011 1.4570 1.0776 1.0776 0.9443 0.9443 1.0229
1.0229 1.0154 1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.76906287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42450886
PAW double counting = 5750.37582807 -5688.94017292
entropy T*S EENTRO = 0.02418345
eigenvalues EBANDS = -562.36317130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41051481 eV
energy without entropy = -90.43469826 energy(sigma->0) = -90.41857596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1224782E-03 (-0.1386528E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0466951 magnetization
Broyden mixing:
rms(total) = 0.58158E-03 rms(broyden)= 0.58144E-03
rms(prec ) = 0.81041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9185
7.1358 3.8931 2.5396 2.2441 1.5744 1.1114 1.1114 1.0890 1.0890 1.1413
1.1413 1.0435 0.9011 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.77472468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42463083
PAW double counting = 5750.53135159 -5689.09571638
entropy T*S EENTRO = 0.02417160
eigenvalues EBANDS = -562.35772215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41063729 eV
energy without entropy = -90.43480888 energy(sigma->0) = -90.41869449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.7898651E-04 (-0.3078553E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0468546 magnetization
Broyden mixing:
rms(total) = 0.69955E-03 rms(broyden)= 0.69867E-03
rms(prec ) = 0.90376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.2895 4.2778 2.5966 2.5966 1.6897 1.1283 1.1283 1.0658 1.0658 1.2668
1.1049 1.1049 0.9279 0.9279 0.7792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.75408277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42360166
PAW double counting = 5749.91346835 -5688.47752953
entropy T*S EENTRO = 0.02416560
eigenvalues EBANDS = -562.37771148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41071627 eV
energy without entropy = -90.43488188 energy(sigma->0) = -90.41877147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3330150E-04 (-0.7671439E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0467920 magnetization
Broyden mixing:
rms(total) = 0.21464E-03 rms(broyden)= 0.21436E-03
rms(prec ) = 0.27563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
7.4437 4.5030 2.6860 2.4560 1.8652 1.2035 1.2035 1.0724 1.0724 1.1014
1.1014 1.0495 1.0495 0.9691 0.8420 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.75420379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42382003
PAW double counting = 5750.39427938 -5688.95857945
entropy T*S EENTRO = 0.02417300
eigenvalues EBANDS = -562.37761063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41074958 eV
energy without entropy = -90.43492258 energy(sigma->0) = -90.41880724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.7924517E-05 (-0.6337214E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0467920 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.20222070
-Hartree energ DENC = -2813.75942268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42417655
PAW double counting = 5750.48571126 -5689.05004306
entropy T*S EENTRO = 0.02417569
eigenvalues EBANDS = -562.37272715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41075750 eV
energy without entropy = -90.43493319 energy(sigma->0) = -90.41881606
--------------------------------------------------------------------------------------------------------
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 -79.6948 2 -79.6485 3 -79.6281 4 -79.6608 5 -93.1235
6 -93.0783 7 -92.9599 8 -92.7169 9 -39.6496 10 -39.6716
11 -39.5901 12 -39.6185 13 -39.5135 14 -39.5597 15 -39.7546
16 -39.6868 17 -39.6680 18 -44.0586
E-fermi : -5.7760 XC(G=0): -2.6689 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2231 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.028 -0.017 0.002 0.035 0.022 -0.002
-16.766 20.573 0.036 0.022 -0.002 -0.045 -0.028 0.003
-0.028 0.036 -10.247 0.024 -0.048 12.657 -0.032 0.064
-0.017 0.022 0.024 -10.258 0.067 -0.032 12.673 -0.089
0.002 -0.002 -0.048 0.067 -10.338 0.064 -0.089 12.779
0.035 -0.045 12.657 -0.032 0.064 -15.553 0.044 -0.086
0.022 -0.028 -0.032 12.673 -0.089 0.044 -15.574 0.120
-0.002 0.003 0.064 -0.089 12.779 -0.086 0.120 -15.718
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.097 0.059 -0.006 0.039 0.024 -0.003
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0.097 0.091 2.275 -0.047 0.099 0.280 -0.032 0.066
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-0.006 -0.006 0.099 -0.137 2.457 0.066 -0.092 0.404
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0.024 0.011 -0.032 0.297 -0.092 -0.009 0.045 -0.026
-0.003 -0.001 0.066 -0.092 0.404 0.019 -0.026 0.075
------------------------ 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 -69.75665 877.71742 35.23936 47.55654 -107.35702 -597.49368
Hartree 702.86526 1338.44569 772.43652 17.25666 -56.50190 -443.78880
E(xc) -204.39990 -203.66285 -204.19742 0.09492 -0.12412 -0.22402
Local -1223.19321 -2777.62205 -1381.65781 -61.29159 157.61905 1036.44492
n-local 16.10166 15.89788 17.00288 0.08551 -0.32862 0.19698
augment 7.97345 7.07571 6.81396 -0.15549 0.30022 -0.06878
Kinetic 759.52080 732.28494 743.96877 -3.76963 6.18873 5.09384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3555350 -2.3302033 -2.8606883 -0.2230621 -0.2036526 0.1604564
in kB -5.3761622 -3.7333990 -4.5833300 -0.3573851 -0.3262876 0.2570796
external PRESSURE = -4.5642970 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.152E+03 0.573E+02 0.325E+02 -.164E+03 -.644E+02 -.829E+00 0.115E+02 0.710E+01 0.199E-05 -.882E-03 -.548E-03
-.216E+02 -.432E+02 0.126E+03 0.726E+01 0.398E+02 -.137E+03 0.143E+02 0.340E+01 0.115E+02 -.859E-03 -.234E-03 -.515E-03
0.444E+02 0.773E+02 -.145E+03 -.384E+02 -.835E+02 0.159E+03 -.603E+01 0.611E+01 -.140E+02 -.354E-03 -.189E-03 0.439E-03
0.589E+01 -.183E+03 -.222E+02 0.206E+02 0.204E+03 0.397E+02 -.264E+02 -.214E+02 -.173E+02 -.399E-03 0.411E-03 -.423E-03
0.939E+02 0.144E+03 0.394E+01 -.962E+02 -.147E+03 -.403E+01 0.237E+01 0.278E+01 0.133E+00 -.193E-03 0.231E-03 0.355E-03
-.155E+03 0.679E+02 0.272E+02 0.159E+03 -.686E+02 -.272E+02 -.377E+01 0.528E+00 0.158E-01 -.619E-03 0.104E-02 -.637E-03
0.951E+02 -.446E+02 -.137E+03 -.967E+02 0.460E+02 0.139E+03 0.158E+01 -.140E+01 -.216E+01 -.249E-03 -.973E-03 0.212E-03
-.464E+02 -.143E+03 0.418E+02 0.473E+02 0.146E+03 -.418E+02 -.103E+01 -.322E+01 0.224E-01 -.371E-03 -.133E-02 -.106E-03
0.286E+01 0.452E+02 -.220E+02 -.248E+01 -.480E+02 0.236E+02 -.382E+00 0.278E+01 -.156E+01 -.926E-04 -.168E-03 0.431E-04
0.433E+02 0.166E+02 0.272E+02 -.457E+02 -.167E+02 -.290E+02 0.247E+01 0.679E-01 0.189E+01 -.145E-03 -.486E-04 -.351E-04
-.296E+02 0.287E+02 0.350E+02 0.308E+02 -.304E+02 -.373E+02 -.125E+01 0.172E+01 0.238E+01 0.847E-04 -.150E-03 -.903E-04
-.432E+02 0.215E+01 -.286E+02 0.452E+02 -.170E+01 0.310E+02 -.200E+01 -.455E+00 -.237E+01 0.128E-03 -.100E-04 0.527E-04
0.482E+02 -.399E+01 -.160E+02 -.512E+02 0.392E+01 0.162E+02 0.308E+01 0.117E+00 -.267E+00 -.101E-03 -.349E-04 0.249E-04
-.892E+01 -.141E+02 -.468E+02 0.103E+02 0.148E+02 0.496E+02 -.143E+01 -.761E+00 -.279E+01 -.243E-04 0.244E-04 0.119E-03
0.248E+02 -.299E+02 0.179E+02 -.276E+02 0.314E+02 -.184E+02 0.274E+01 -.134E+01 0.505E+00 -.154E-03 0.119E-03 -.117E-04
-.269E+02 -.200E+02 0.311E+02 0.290E+02 0.207E+02 -.336E+02 -.196E+01 -.714E+00 0.237E+01 0.887E-04 0.898E-04 -.124E-03
-.251E+02 -.267E+02 -.243E+02 0.264E+02 0.278E+02 0.270E+02 -.126E+01 -.101E+01 -.269E+01 0.151E-04 0.944E-04 0.674E-04
0.470E+02 -.253E+02 0.836E+02 -.503E+02 0.259E+02 -.916E+02 0.318E+01 -.588E+00 0.780E+01 -.263E-03 0.728E-04 -.540E-03
-----------------------------------------------------------------------------------------------
0.167E+02 0.191E+01 0.945E+01 -.426E-13 -.135E-12 0.426E-13 -.166E+02 -.190E+01 -.945E+01 -.350E-02 -.193E-02 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57485 2.66573 4.86264 -0.068054 -0.008061 0.014293
5.40039 4.93666 3.69302 -0.018406 0.040680 -0.049524
3.03502 3.57300 6.91523 0.052085 -0.086403 -0.081531
3.03199 6.24488 6.31748 0.060609 -0.014678 0.195100
3.24230 2.40767 5.78019 -0.000374 0.028096 0.047420
5.87046 3.49380 4.29862 0.015776 -0.160075 0.048694
2.52146 5.06865 7.36382 -0.042134 0.031355 0.094443
5.65273 6.56470 3.65161 -0.087636 -0.027702 0.052202
3.41727 1.11831 6.49722 -0.003127 -0.013944 -0.018696
2.05478 2.38276 4.87316 0.046265 0.001137 0.013725
6.46147 2.69076 3.19525 0.007701 -0.001083 0.041977
6.82747 3.71358 5.42066 0.029414 -0.002397 -0.009577
1.02877 5.01656 7.47980 0.110143 0.055192 -0.069624
3.17534 5.41573 8.65027 -0.027089 -0.019360 -0.016475
4.32788 7.20531 3.41805 -0.009867 0.068672 0.018398
6.57232 6.89878 2.53692 0.071224 0.039200 -0.150990
6.25657 7.04089 4.92473 -0.005719 0.033010 0.084500
2.64978 6.28741 5.43190 -0.130812 0.036361 -0.214334
-----------------------------------------------------------------------------------
total drift: 0.000908 0.008341 -0.003205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4107574996 eV
energy without entropy= -90.4349331903 energy(sigma->0) = -90.41881606
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.220
2 1.234 2.978 0.005 4.217
3 1.235 2.977 0.005 4.217
4 1.245 2.947 0.011 4.203
5 0.669 0.955 0.310 1.934
6 0.670 0.961 0.313 1.943
7 0.674 0.959 0.300 1.932
8 0.688 0.982 0.205 1.876
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.225
User time (sec): 156.933
System time (sec): 1.292
Elapsed time (sec): 158.379
Maximum memory used (kb): 889708.
Average memory used (kb): N/A
Minor page faults: 173644
Major page faults: 0
Voluntary context switches: 3652