./iterations/neb0_image07_iter133_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:41:08
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 0.470 0.228 0.492- 6 1.64 5 1.64
2 0.577 0.466 0.410- 8 1.64 6 1.65
3 0.320 0.352 0.679- 7 1.65 5 1.65
4 0.363 0.574 0.530- 7 1.64 8 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.309 0.448- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.297 0.515 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.503 0.608 0.448- 16 1.47 17 1.49 2 1.64 4 1.65
9 0.331 0.099 0.661- 5 1.48
10 0.215 0.222 0.483- 5 1.49
11 0.659 0.241 0.326- 6 1.49
12 0.704 0.309 0.562- 6 1.50
13 0.151 0.543 0.662- 7 1.49
14 0.362 0.578 0.787- 7 1.49
15 0.348 0.844 0.448- 18 0.75
16 0.467 0.676 0.323- 8 1.47
17 0.592 0.692 0.533- 8 1.49
18 0.315 0.795 0.494- 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)
0.469739000 0.227961180 0.491777170
0.576904190 0.466459590 0.409998250
0.320417680 0.352030180 0.679478400
0.363480880 0.573641360 0.530040540
0.329830560 0.222116900 0.578066850
0.606056820 0.308830410 0.448194720
0.297117110 0.514710630 0.667728970
0.502690680 0.607622740 0.448236620
0.330863580 0.099397070 0.660559010
0.215175250 0.222434170 0.483439450
0.658909030 0.240945530 0.326049120
0.704287170 0.308783510 0.561696720
0.150825910 0.543152730 0.661685660
0.361710830 0.578007920 0.786616730
0.348365090 0.843676600 0.447544290
0.466539080 0.675949960 0.322792170
0.591925200 0.691684040 0.533113400
0.315248040 0.795113390 0.494039870
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)
0.46973900 0.22796118 0.49177717
0.57690419 0.46645959 0.40999825
0.32041768 0.35203018 0.67947840
0.36348088 0.57364136 0.53004054
0.32983056 0.22211690 0.57806685
0.60605682 0.30883041 0.44819472
0.29711711 0.51471063 0.66772897
0.50269068 0.60762274 0.44823662
0.33086358 0.09939707 0.66055901
0.21517525 0.22243417 0.48343945
0.65890903 0.24094553 0.32604912
0.70428717 0.30878351 0.56169672
0.15082591 0.54315273 0.66168566
0.36171083 0.57800792 0.78661673
0.34836509 0.84367660 0.44754429
0.46653908 0.67594996 0.32279217
0.59192520 0.69168404 0.53311340
0.31524804 0.79511339 0.49403987
position of ions in cartesian coordinates (Angst):
4.69739000 2.27961180 4.91777170
5.76904190 4.66459590 4.09998250
3.20417680 3.52030180 6.79478400
3.63480880 5.73641360 5.30040540
3.29830560 2.22116900 5.78066850
6.06056820 3.08830410 4.48194720
2.97117110 5.14710630 6.67728970
5.02690680 6.07622740 4.48236620
3.30863580 0.99397070 6.60559010
2.15175250 2.22434170 4.83439450
6.58909030 2.40945530 3.26049120
7.04287170 3.08783510 5.61696720
1.50825910 5.43152730 6.61685660
3.61710830 5.78007920 7.86616730
3.48365090 8.43676600 4.47544290
4.66539080 6.75949960 3.22792170
5.91925200 6.91684040 5.33113400
3.15248040 7.95113390 4.94039870
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 4060 (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) : 0.3759490E+03 (-0.1427820E+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 = 1102.89921173
-Hartree energ DENC = -2894.15142989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23907257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01227503
eigenvalues EBANDS = -265.75043910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.94895826 eV
energy without entropy = 375.96123330 energy(sigma->0) = 375.95304994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3724683E+03 (-0.3598390E+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 = 1102.89921173
-Hartree energ DENC = -2894.15142989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23907257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00707220
eigenvalues EBANDS = -638.23813457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48061002 eV
energy without entropy = 3.47353783 energy(sigma->0) = 3.47825262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1000954E+03 (-0.9977584E+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 = 1102.89921173
-Hartree energ DENC = -2894.15142989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23907257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01576924
eigenvalues EBANDS = -738.34218942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.61474779 eV
energy without entropy = -96.63051703 energy(sigma->0) = -96.62000420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4418080E+01 (-0.4405412E+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 = 1102.89921173
-Hartree energ DENC = -2894.15142989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23907257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02057598
eigenvalues EBANDS = -742.76507638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03282801 eV
energy without entropy = -101.05340399 energy(sigma->0) = -101.03968667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8721928E-01 (-0.8718561E-01)
number of electron 50.0000134 magnetization
augmentation part 2.6970318 magnetization
Broyden mixing:
rms(total) = 0.22641E+01 rms(broyden)= 0.22632E+01
rms(prec ) = 0.27656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -2894.15142989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23907257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02018989
eigenvalues EBANDS = -742.85190958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12004729 eV
energy without entropy = -101.14023718 energy(sigma->0) = -101.12677725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8589244E+01 (-0.3075180E+01)
number of electron 50.0000112 magnetization
augmentation part 2.1298749 magnetization
Broyden mixing:
rms(total) = 0.11856E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -2995.72351045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01984234
PAW double counting = 3150.55306362 -3088.93624000
entropy T*S EENTRO = 0.02114029
eigenvalues EBANDS = -637.99946169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53080296 eV
energy without entropy = -92.55194325 energy(sigma->0) = -92.53784972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8533104E+00 (-0.1664159E+00)
number of electron 50.0000110 magnetization
augmentation part 2.0434509 magnetization
Broyden mixing:
rms(total) = 0.48055E+00 rms(broyden)= 0.48048E+00
rms(prec ) = 0.58484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1126 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3022.15634481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17258961
PAW double counting = 4858.14723745 -4796.65555622
entropy T*S EENTRO = 0.01939150
eigenvalues EBANDS = -612.73917298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67749254 eV
energy without entropy = -91.69688404 energy(sigma->0) = -91.68395637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3772775E+00 (-0.5506935E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0625206 magnetization
Broyden mixing:
rms(total) = 0.16313E+00 rms(broyden)= 0.16312E+00
rms(prec ) = 0.22256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.1861 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3037.82888019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46382797
PAW double counting = 5620.23406475 -5558.75196432
entropy T*S EENTRO = 0.01710461
eigenvalues EBANDS = -597.96873078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30021503 eV
energy without entropy = -91.31731964 energy(sigma->0) = -91.30591657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8255165E-01 (-0.1299202E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0645184 magnetization
Broyden mixing:
rms(total) = 0.42474E-01 rms(broyden)= 0.42454E-01
rms(prec ) = 0.85797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
2.4600 1.0953 1.0953 1.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3053.62643829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45835157
PAW double counting = 5917.02376277 -5855.59498268
entropy T*S EENTRO = 0.01653268
eigenvalues EBANDS = -583.02925235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21766338 eV
energy without entropy = -91.23419606 energy(sigma->0) = -91.22317428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9216006E-02 (-0.4552027E-02)
number of electron 50.0000111 magnetization
augmentation part 2.0541428 magnetization
Broyden mixing:
rms(total) = 0.30326E-01 rms(broyden)= 0.30314E-01
rms(prec ) = 0.53090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
2.4827 2.4827 0.9495 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3063.76388963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85928411
PAW double counting = 5932.26327459 -5870.84885175
entropy T*S EENTRO = 0.01655404
eigenvalues EBANDS = -573.26918166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20844738 eV
energy without entropy = -91.22500142 energy(sigma->0) = -91.21396539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4880761E-02 (-0.1318226E-02)
number of electron 50.0000111 magnetization
augmentation part 2.0616185 magnetization
Broyden mixing:
rms(total) = 0.15093E-01 rms(broyden)= 0.15084E-01
rms(prec ) = 0.30117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
2.7782 2.1211 1.7520 0.9406 1.1473 1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3064.94475513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75761028
PAW double counting = 5844.42457790 -5782.96200302
entropy T*S EENTRO = 0.01657717
eigenvalues EBANDS = -572.03969826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21332814 eV
energy without entropy = -91.22990531 energy(sigma->0) = -91.21885386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2779818E-02 (-0.2803267E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0623423 magnetization
Broyden mixing:
rms(total) = 0.12813E-01 rms(broyden)= 0.12812E-01
rms(prec ) = 0.21040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7634
3.5130 2.6243 1.8680 0.9827 1.0681 1.1438 1.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3067.73764323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84913075
PAW double counting = 5862.79081978 -5801.32540664
entropy T*S EENTRO = 0.01649991
eigenvalues EBANDS = -569.34387144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21610796 eV
energy without entropy = -91.23260786 energy(sigma->0) = -91.22160793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3729166E-02 (-0.2020472E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0590404 magnetization
Broyden mixing:
rms(total) = 0.48398E-02 rms(broyden)= 0.48346E-02
rms(prec ) = 0.93215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8005
4.1818 2.4953 2.2376 0.9538 1.1343 1.1343 1.1334 1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3069.51355470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87507538
PAW double counting = 5868.41452312 -5806.95184770
entropy T*S EENTRO = 0.01646342
eigenvalues EBANDS = -567.59485957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21983712 eV
energy without entropy = -91.23630054 energy(sigma->0) = -91.22532493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2592618E-02 (-0.5016194E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0584837 magnetization
Broyden mixing:
rms(total) = 0.41667E-02 rms(broyden)= 0.41656E-02
rms(prec ) = 0.66006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9456
5.5023 2.6355 2.5250 1.4883 0.9157 1.1168 1.1168 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.22703129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89202648
PAW double counting = 5875.92286693 -5814.46122061
entropy T*S EENTRO = 0.01650480
eigenvalues EBANDS = -566.89993898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22242974 eV
energy without entropy = -91.23893454 energy(sigma->0) = -91.22793134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2492756E-02 (-0.2446247E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0583401 magnetization
Broyden mixing:
rms(total) = 0.35251E-02 rms(broyden)= 0.35248E-02
rms(prec ) = 0.47810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9772
6.2630 2.8161 2.3577 2.0064 1.1382 1.1382 0.9381 0.9381 1.0883 1.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.47739487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89199601
PAW double counting = 5875.00673159 -5813.54688994
entropy T*S EENTRO = 0.01651100
eigenvalues EBANDS = -566.65023921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22492250 eV
energy without entropy = -91.24143349 energy(sigma->0) = -91.23042616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9515763E-03 (-0.2872414E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0598287 magnetization
Broyden mixing:
rms(total) = 0.19153E-02 rms(broyden)= 0.19131E-02
rms(prec ) = 0.26953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0548
6.8914 3.2685 2.5605 1.9639 1.4312 1.1581 1.1581 0.9412 0.9412 1.1441
1.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.24585840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87372530
PAW double counting = 5866.49353017 -5805.03037453
entropy T*S EENTRO = 0.01648186
eigenvalues EBANDS = -566.86774139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22587407 eV
energy without entropy = -91.24235593 energy(sigma->0) = -91.23136803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5740387E-03 (-0.8470400E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0594431 magnetization
Broyden mixing:
rms(total) = 0.10347E-02 rms(broyden)= 0.10341E-02
rms(prec ) = 0.13604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0506
7.1672 3.6982 2.6076 2.2916 1.8219 1.1421 1.1421 1.0988 1.0988 0.9320
0.9320 0.6751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.29575018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87686095
PAW double counting = 5869.27770317 -5807.81562878
entropy T*S EENTRO = 0.01648374
eigenvalues EBANDS = -566.82047995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22644811 eV
energy without entropy = -91.24293186 energy(sigma->0) = -91.23194269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1588864E-03 (-0.1975530E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0593538 magnetization
Broyden mixing:
rms(total) = 0.82191E-03 rms(broyden)= 0.82183E-03
rms(prec ) = 0.10552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0173
7.3498 4.0612 2.6668 2.2789 1.8482 1.1145 1.1145 1.0695 1.0695 0.9071
0.9071 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.26873392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87566222
PAW double counting = 5869.35614091 -5807.89396233
entropy T*S EENTRO = 0.01647092
eigenvalues EBANDS = -566.84654772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22660700 eV
energy without entropy = -91.24307792 energy(sigma->0) = -91.23209731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4448446E-04 (-0.1026818E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0592972 magnetization
Broyden mixing:
rms(total) = 0.41660E-03 rms(broyden)= 0.41623E-03
rms(prec ) = 0.54254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.4467 4.0701 2.6420 2.3385 1.7567 1.0174 1.0174 1.0914 1.0914 1.0596
1.0596 0.9293 0.8693 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.26474795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87552876
PAW double counting = 5869.41288941 -5807.95075803
entropy T*S EENTRO = 0.01646246
eigenvalues EBANDS = -566.85038905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22665148 eV
energy without entropy = -91.24311394 energy(sigma->0) = -91.23213897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2281479E-04 (-0.7458545E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0593735 magnetization
Broyden mixing:
rms(total) = 0.45825E-03 rms(broyden)= 0.45808E-03
rms(prec ) = 0.57648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9967
7.7161 4.3807 2.6254 2.6254 1.6791 1.6791 1.0007 1.0007 1.1436 1.1436
1.1260 1.1260 0.9243 0.9243 0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.24776885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87447052
PAW double counting = 5869.10607410 -5807.64372848
entropy T*S EENTRO = 0.01647061
eigenvalues EBANDS = -566.86655513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22667430 eV
energy without entropy = -91.24314491 energy(sigma->0) = -91.23216450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3720323E-04 (-0.5485916E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0593486 magnetization
Broyden mixing:
rms(total) = 0.27653E-03 rms(broyden)= 0.27647E-03
rms(prec ) = 0.35403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
7.9302 4.7430 2.8521 2.5910 1.9450 1.9450 1.0102 1.0102 1.0839 1.0839
1.1073 1.1073 0.9330 0.9330 0.8544 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.25441083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87506068
PAW double counting = 5869.78892631 -5808.32674635
entropy T*S EENTRO = 0.01647868
eigenvalues EBANDS = -566.86038292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22671150 eV
energy without entropy = -91.24319018 energy(sigma->0) = -91.23220439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6725989E-05 (-0.2002674E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0593486 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.89921173
-Hartree energ DENC = -3070.26287674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87560130
PAW double counting = 5870.13737112 -5808.67532550
entropy T*S EENTRO = 0.01647518
eigenvalues EBANDS = -566.85232651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22671823 eV
energy without entropy = -91.24319341 energy(sigma->0) = -91.23220995
--------------------------------------------------------------------------------------------------------
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 -79.7122 2 -79.6893 3 -79.6994 4 -79.7525 5 -93.1525
6 -93.1727 7 -93.1454 8 -93.1632 9 -39.7308 10 -39.7092
11 -39.6345 12 -39.5995 13 -39.6449 14 -39.6658 15 -40.4463
16 -39.7406 17 -39.7335 18 -40.5291
E-fermi : -5.7399 XC(G=0): -2.5787 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3314 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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--------------------------------------------------------------------------------------------------------
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
13.685 -16.768 -0.036 -0.021 0.002 0.045 0.026 -0.002
-16.768 20.576 0.046 0.026 -0.002 -0.058 -0.033 0.003
-0.036 0.046 -10.251 0.013 -0.040 12.663 -0.018 0.054
-0.021 0.026 0.013 -10.254 0.061 -0.018 12.667 -0.081
0.002 -0.002 -0.040 0.061 -10.354 0.054 -0.081 12.802
0.045 -0.058 12.663 -0.018 0.054 -15.562 0.024 -0.072
0.026 -0.033 -0.018 12.667 -0.081 0.024 -15.568 0.109
-0.002 0.003 0.054 -0.081 12.802 -0.072 0.109 -15.748
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.125 0.070 -0.006 0.051 0.028 -0.002
0.574 0.139 0.118 0.066 -0.006 0.023 0.013 -0.001
0.125 0.118 2.258 -0.028 0.077 0.275 -0.018 0.055
0.070 0.066 -0.028 2.289 -0.121 -0.018 0.284 -0.083
-0.006 -0.006 0.077 -0.121 2.471 0.055 -0.083 0.418
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0.028 0.013 -0.018 0.284 -0.083 -0.005 0.041 -0.023
-0.002 -0.001 0.055 -0.083 0.418 0.016 -0.023 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 176.54296 1222.04916 -295.69495 -55.76246 -91.77572 -724.35579
Hartree 867.23670 1673.57337 529.45058 -50.10635 -59.49430 -471.88010
E(xc) -204.55270 -203.98938 -204.84158 -0.01209 -0.13690 -0.66575
Local -1621.78791 -3455.31608 -821.96447 108.04485 145.73697 1171.46880
n-local 14.48377 14.91223 14.98259 0.19326 0.33231 1.17194
augment 7.61674 6.91170 7.92222 -0.10081 0.12504 0.71812
Kinetic 749.78522 731.95230 759.71081 -3.06683 4.77884 23.15222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1421734 -2.3736484 -2.9017375 -0.8104362 -0.4337649 -0.3905642
in kB -5.0343189 -3.8030056 -4.6490981 -1.2984625 -0.6949683 -0.6257532
external PRESSURE = -4.4954742 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.183E+03 0.655E+02 0.347E+02 -.198E+03 -.739E+02 -.723E+00 0.148E+02 0.843E+01 0.162E-03 -.103E-03 0.139E-03
-.153E+03 -.484E+02 0.145E+03 0.162E+03 0.509E+02 -.160E+03 -.878E+01 -.270E+01 0.152E+02 0.852E-04 0.629E-04 0.377E-04
0.786E+02 0.644E+02 -.202E+03 -.757E+02 -.709E+02 0.224E+03 -.295E+01 0.645E+01 -.218E+02 0.260E-05 -.338E-03 0.986E-03
0.107E+03 -.132E+03 0.359E+02 -.121E+03 0.137E+03 -.474E+02 0.139E+02 -.498E+01 0.115E+02 0.378E-03 0.261E-03 0.204E-03
0.115E+03 0.144E+03 -.106E+02 -.117E+03 -.146E+03 0.105E+02 0.269E+01 0.246E+01 0.126E+00 -.729E-04 0.582E-03 0.763E-03
-.165E+03 0.828E+02 0.378E+02 0.168E+03 -.841E+02 -.378E+02 -.320E+01 0.138E+01 -.504E-01 0.193E-04 -.166E-03 0.699E-04
0.104E+03 -.928E+02 -.135E+03 -.105E+03 0.947E+02 0.137E+03 0.135E+01 -.185E+01 -.178E+01 0.843E-04 -.930E-03 0.434E-03
-.702E+02 -.158E+03 0.611E+02 0.713E+02 0.161E+03 -.622E+02 -.125E+01 -.303E+01 0.117E+01 0.468E-04 0.268E-03 -.180E-04
0.964E+01 0.424E+02 -.279E+02 -.960E+01 -.452E+02 0.298E+02 -.250E-01 0.270E+01 -.181E+01 -.277E-04 -.419E-04 0.743E-04
0.451E+02 0.161E+02 0.276E+02 -.475E+02 -.161E+02 -.297E+02 0.245E+01 0.106E-01 0.202E+01 -.507E-04 -.617E-06 0.309E-04
-.289E+02 0.258E+02 0.397E+02 0.300E+02 -.271E+02 -.422E+02 -.110E+01 0.144E+01 0.259E+01 0.342E-04 -.474E-04 -.620E-04
-.445E+02 0.949E+01 -.291E+02 0.464E+02 -.956E+01 0.313E+02 -.203E+01 -.178E-01 -.233E+01 0.437E-04 0.607E-05 0.617E-04
0.509E+02 -.162E+02 -.112E+02 -.539E+02 0.168E+02 0.111E+02 0.310E+01 -.599E+00 0.128E+00 -.742E-04 -.384E-04 0.995E-04
-.820E+01 -.257E+02 -.480E+02 0.952E+01 0.270E+02 0.504E+02 -.136E+01 -.133E+01 -.251E+01 0.127E-04 -.211E-05 0.114E-03
0.591E+00 -.281E+02 0.206E+02 0.157E+01 0.316E+02 -.238E+02 -.220E+01 -.330E+01 0.317E+01 0.307E-04 0.359E-04 0.363E-04
0.311E+01 -.302E+02 0.457E+02 -.392E+01 0.318E+02 -.487E+02 0.820E+00 -.153E+01 0.280E+01 0.290E-04 0.775E-04 -.721E-04
-.355E+02 -.360E+02 -.191E+02 0.374E+02 0.378E+02 0.209E+02 -.189E+01 -.179E+01 -.179E+01 0.669E-05 0.596E-04 0.160E-04
0.239E+02 -.127E+02 -.761E+01 -.263E+02 0.955E+01 0.108E+02 0.231E+01 0.331E+01 -.315E+01 0.409E-04 0.882E-04 0.262E-04
-----------------------------------------------------------------------------------------------
-.115E+01 -.115E+02 -.120E+02 0.568E-13 0.107E-13 0.533E-14 0.115E+01 0.115E+02 0.120E+02 0.751E-03 -.227E-03 0.294E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69739 2.27961 4.91777 0.011737 0.067682 -0.020347
5.76904 4.66460 4.09998 0.070673 -0.174569 -0.008655
3.20418 3.52030 6.79478 -0.025445 -0.061057 -0.072451
3.63481 5.73641 5.30041 0.104693 -0.053206 -0.053756
3.29831 2.22117 5.78067 0.169955 0.095726 0.026278
6.06057 3.08830 4.48195 0.147578 0.041663 -0.050577
2.97117 5.14711 6.67729 -0.174297 0.023164 0.264410
5.02691 6.07623 4.48237 -0.068533 -0.206539 0.095495
3.30864 0.99397 6.60559 0.009873 -0.065519 0.088633
2.15175 2.22434 4.83439 -0.023589 0.033029 -0.054850
6.58909 2.40946 3.26049 -0.021518 0.097317 0.148874
7.04287 3.08784 5.61697 -0.130838 -0.093102 -0.124762
1.50826 5.43153 6.61686 0.079621 0.000127 0.002192
3.61711 5.78008 7.86617 -0.041158 -0.060737 -0.069967
3.48365 8.43677 4.47544 -0.043845 0.229260 -0.019617
4.66539 6.75950 3.22792 0.014174 0.018120 -0.164471
5.91925 6.91684 5.33113 0.002544 -0.050307 0.002920
3.15248 7.95113 4.94040 -0.081627 0.158949 0.010651
-----------------------------------------------------------------------------------
total drift: 0.003686 -0.011175 0.008356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2267182268 eV
energy without entropy= -91.2431934060 energy(sigma->0) = -91.23220995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.214
2 1.235 2.975 0.005 4.215
3 1.239 2.964 0.006 4.209
4 1.236 2.977 0.005 4.218
5 0.673 0.957 0.303 1.932
6 0.669 0.946 0.303 1.918
7 0.673 0.958 0.306 1.937
8 0.675 0.956 0.305 1.936
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.307
User time (sec): 157.283
System time (sec): 1.024
Elapsed time (sec): 158.660
Maximum memory used (kb): 889100.
Average memory used (kb): N/A
Minor page faults: 177402
Major page faults: 0
Voluntary context switches: 5363