iterations/neb0_image07_iter78_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 00:06:56
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 0.221 0.488- 5 1.64 6 1.64
2 0.552 0.464 0.403- 8 1.63 6 1.63
3 0.329 0.354 0.677- 5 1.65 7 1.65
4 0.369 0.588 0.548- 7 1.64 8 1.65
5 0.332 0.224 0.576- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.299 0.516 0.678- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.503 0.611 0.454- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.102 0.660- 5 1.48
10 0.217 0.232 0.482- 5 1.48
11 0.661 0.256 0.322- 6 1.48
12 0.692 0.324 0.560- 6 1.49
13 0.152 0.540 0.670- 7 1.49
14 0.355 0.570 0.806- 7 1.49
15 0.352 0.818 0.423- 18 0.75
16 0.482 0.684 0.328- 8 1.48
17 0.605 0.681 0.538- 8 1.49
18 0.313 0.776 0.473- 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)
0.470194060 0.220821650 0.487790520
0.552126130 0.463823220 0.403317620
0.328801280 0.353827290 0.677461730
0.369172120 0.587629830 0.548251970
0.331739030 0.224070790 0.576127100
0.599223180 0.312839920 0.444080830
0.299197040 0.515850710 0.678291420
0.503485460 0.610823540 0.454489720
0.326594500 0.102224610 0.659583260
0.217351260 0.232406300 0.482001590
0.661461270 0.256265750 0.321892750
0.692488780 0.323578390 0.559882050
0.152155070 0.539816380 0.669847930
0.355006860 0.570029130 0.805810280
0.351524710 0.817802770 0.423446460
0.481643850 0.683545710 0.327539450
0.604769770 0.680984200 0.538001970
0.313151760 0.776177760 0.473241300
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)
0.47019406 0.22082165 0.48779052
0.55212613 0.46382322 0.40331762
0.32880128 0.35382729 0.67746173
0.36917212 0.58762983 0.54825197
0.33173903 0.22407079 0.57612710
0.59922318 0.31283992 0.44408083
0.29919704 0.51585071 0.67829142
0.50348546 0.61082354 0.45448972
0.32659450 0.10222461 0.65958326
0.21735126 0.23240630 0.48200159
0.66146127 0.25626575 0.32189275
0.69248878 0.32357839 0.55988205
0.15215507 0.53981638 0.66984793
0.35500686 0.57002913 0.80581028
0.35152471 0.81780277 0.42344646
0.48164385 0.68354571 0.32753945
0.60476977 0.68098420 0.53800197
0.31315176 0.77617776 0.47324130
position of ions in cartesian coordinates (Angst):
4.70194060 2.20821650 4.87790520
5.52126130 4.63823220 4.03317620
3.28801280 3.53827290 6.77461730
3.69172120 5.87629830 5.48251970
3.31739030 2.24070790 5.76127100
5.99223180 3.12839920 4.44080830
2.99197040 5.15850710 6.78291420
5.03485460 6.10823540 4.54489720
3.26594500 1.02224610 6.59583260
2.17351260 2.32406300 4.82001590
6.61461270 2.56265750 3.21892750
6.92488780 3.23578390 5.59882050
1.52155070 5.39816380 6.69847930
3.55006860 5.70029130 8.05810280
3.51524710 8.17802770 4.23446460
4.81643850 6.83545710 3.27539450
6.04769770 6.80984200 5.38001970
3.13151760 7.76177760 4.73241300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4064 (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) : 0.3779508E+03 (-0.1428274E+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 = 1123.53134209
-Hartree energ DENC = -2912.91029134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41948808
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00130148
eigenvalues EBANDS = -265.81329738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.95075796 eV
energy without entropy = 377.95205944 energy(sigma->0) = 377.95119178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3742696E+03 (-0.3620849E+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 = 1123.53134209
-Hartree energ DENC = -2912.91029134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41948808
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00632829
eigenvalues EBANDS = -640.09056939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68111572 eV
energy without entropy = 3.67478744 energy(sigma->0) = 3.67900629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001452E+03 (-0.9982334E+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 = 1123.53134209
-Hartree energ DENC = -2912.91029134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41948808
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01556022
eigenvalues EBANDS = -740.24504566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.46412862 eV
energy without entropy = -96.47968884 energy(sigma->0) = -96.46931536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4435455E+01 (-0.4424791E+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 = 1123.53134209
-Hartree energ DENC = -2912.91029134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41948808
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02079292
eigenvalues EBANDS = -744.68573336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.89958362 eV
energy without entropy = -100.92037654 energy(sigma->0) = -100.90651460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8735296E-01 (-0.8731764E-01)
number of electron 50.0000099 magnetization
augmentation part 2.6992557 magnetization
Broyden mixing:
rms(total) = 0.22759E+01 rms(broyden)= 0.22751E+01
rms(prec ) = 0.27773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -2912.91029134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41948808
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02037833
eigenvalues EBANDS = -744.77267174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98693659 eV
energy without entropy = -101.00731492 energy(sigma->0) = -100.99372937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8632914E+01 (-0.3069195E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1332794 magnetization
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11922E+01
rms(prec ) = 0.13251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
1.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3014.99500211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19481206
PAW double counting = 3166.37626565 -3104.77035648
entropy T*S EENTRO = 0.02060371
eigenvalues EBANDS = -639.34683889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.35402276 eV
energy without entropy = -92.37462648 energy(sigma->0) = -92.36089067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8746493E+00 (-0.1670434E+00)
number of electron 50.0000081 magnetization
augmentation part 2.0455661 magnetization
Broyden mixing:
rms(total) = 0.48199E+00 rms(broyden)= 0.48192E+00
rms(prec ) = 0.58682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.1121 1.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3042.06627499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37239010
PAW double counting = 4904.02609176 -4842.55176282
entropy T*S EENTRO = 0.01776941
eigenvalues EBANDS = -613.44408023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47937350 eV
energy without entropy = -91.49714290 energy(sigma->0) = -91.48529663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3833721E+00 (-0.5596994E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0649836 magnetization
Broyden mixing:
rms(total) = 0.16293E+00 rms(broyden)= 0.16292E+00
rms(prec ) = 0.22319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.1871 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3058.01458147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66720995
PAW double counting = 5679.81727660 -5618.35453766
entropy T*S EENTRO = 0.01573464
eigenvalues EBANDS = -598.39359669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09600135 eV
energy without entropy = -91.11173599 energy(sigma->0) = -91.10124623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8456138E-01 (-0.1336592E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0671240 magnetization
Broyden mixing:
rms(total) = 0.42693E-01 rms(broyden)= 0.42672E-01
rms(prec ) = 0.86894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
2.4611 1.0965 1.0965 1.7154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3074.00191969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66325591
PAW double counting = 5983.68316843 -5922.27471605
entropy T*S EENTRO = 0.01554655
eigenvalues EBANDS = -583.26326839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01143997 eV
energy without entropy = -91.02698652 energy(sigma->0) = -91.01662215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9608436E-02 (-0.4837339E-02)
number of electron 50.0000081 magnetization
augmentation part 2.0564024 magnetization
Broyden mixing:
rms(total) = 0.31104E-01 rms(broyden)= 0.31092E-01
rms(prec ) = 0.53861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
2.4579 2.4579 0.9331 1.1425 1.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3084.45549621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07210612
PAW double counting = 5999.12896790 -5937.73546678
entropy T*S EENTRO = 0.01582832
eigenvalues EBANDS = -573.19426416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00183153 eV
energy without entropy = -91.01765985 energy(sigma->0) = -91.00710764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4437559E-02 (-0.1205395E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0630215 magnetization
Broyden mixing:
rms(total) = 0.13470E-01 rms(broyden)= 0.13463E-01
rms(prec ) = 0.29692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
2.7769 2.1887 1.6736 0.9343 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3085.50842849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97274255
PAW double counting = 5914.52593537 -5853.08635409
entropy T*S EENTRO = 0.01569693
eigenvalues EBANDS = -572.09235465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00626909 eV
energy without entropy = -91.02196603 energy(sigma->0) = -91.01150140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3294747E-02 (-0.3944517E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0656162 magnetization
Broyden mixing:
rms(total) = 0.15167E-01 rms(broyden)= 0.15165E-01
rms(prec ) = 0.23242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
3.3250 2.6419 1.7988 1.0107 1.0107 1.1246 1.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3088.26708301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05040763
PAW double counting = 5925.71348956 -5864.26540433
entropy T*S EENTRO = 0.01564431
eigenvalues EBANDS = -569.42311128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00956384 eV
energy without entropy = -91.02520814 energy(sigma->0) = -91.01477861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3528526E-02 (-0.2687100E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0612556 magnetization
Broyden mixing:
rms(total) = 0.54504E-02 rms(broyden)= 0.54431E-02
rms(prec ) = 0.10172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7774
4.1542 2.5289 2.2184 1.1218 1.1218 0.9748 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3089.97173787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07794240
PAW double counting = 5931.02415791 -5869.58140568
entropy T*S EENTRO = 0.01572773
eigenvalues EBANDS = -567.74427015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01309236 eV
energy without entropy = -91.02882010 energy(sigma->0) = -91.01833494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2563454E-02 (-0.6872065E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0603546 magnetization
Broyden mixing:
rms(total) = 0.59567E-02 rms(broyden)= 0.59556E-02
rms(prec ) = 0.84318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
5.2523 2.6311 2.3755 1.4908 1.1002 1.1002 0.9169 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3090.84268565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10207334
PAW double counting = 5942.43288165 -5880.99163248
entropy T*S EENTRO = 0.01572100
eigenvalues EBANDS = -566.89850696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01565582 eV
energy without entropy = -91.03137682 energy(sigma->0) = -91.02089615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2616114E-02 (-0.2797473E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0605849 magnetization
Broyden mixing:
rms(total) = 0.38819E-02 rms(broyden)= 0.38815E-02
rms(prec ) = 0.53496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
6.3329 2.8033 2.4401 2.0837 0.9601 0.9601 1.0963 1.0963 1.0648 1.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3091.05754877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09934596
PAW double counting = 5939.32239397 -5877.88238652
entropy T*S EENTRO = 0.01571064
eigenvalues EBANDS = -566.68228049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01827193 eV
energy without entropy = -91.03398257 energy(sigma->0) = -91.02350881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1333045E-02 (-0.5545995E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0626971 magnetization
Broyden mixing:
rms(total) = 0.32950E-02 rms(broyden)= 0.32923E-02
rms(prec ) = 0.42359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0424
6.7611 3.2957 2.6037 1.9500 1.5045 1.1125 1.1125 1.1398 1.1398 0.9235
0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3090.80880595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07834029
PAW double counting = 5930.40102991 -5868.95695805
entropy T*S EENTRO = 0.01568313
eigenvalues EBANDS = -566.91538759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01960498 eV
energy without entropy = -91.03528811 energy(sigma->0) = -91.02483269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5178473E-03 (-0.1676486E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0617898 magnetization
Broyden mixing:
rms(total) = 0.10109E-02 rms(broyden)= 0.10091E-02
rms(prec ) = 0.13157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0342
7.1883 3.5997 2.6201 2.1455 1.8241 1.0958 1.0958 1.1152 1.1152 0.9235
0.9235 0.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3090.91931710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08509769
PAW double counting = 5935.20756373 -5873.76542269
entropy T*S EENTRO = 0.01569465
eigenvalues EBANDS = -566.81023239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02012282 eV
energy without entropy = -91.03581748 energy(sigma->0) = -91.02535438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1578666E-03 (-0.3064960E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0617213 magnetization
Broyden mixing:
rms(total) = 0.72073E-03 rms(broyden)= 0.72056E-03
rms(prec ) = 0.94185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0412
7.3915 4.0169 2.5512 2.3667 1.8976 1.1017 1.1017 1.1351 1.1351 1.0061
1.0061 0.9127 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3090.87416082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08287779
PAW double counting = 5935.12342116 -5873.68088474
entropy T*S EENTRO = 0.01569346
eigenvalues EBANDS = -566.85372083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02028069 eV
energy without entropy = -91.03597415 energy(sigma->0) = -91.02551184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.7826072E-04 (-0.1197827E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0617292 magnetization
Broyden mixing:
rms(total) = 0.22554E-03 rms(broyden)= 0.22489E-03
rms(prec ) = 0.32739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0733
7.6595 4.4733 2.6589 2.6589 1.7529 1.6628 1.1249 1.1249 1.1602 1.1602
0.9249 0.9249 0.9206 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3090.85177190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08193690
PAW double counting = 5935.06430690 -5873.62176624
entropy T*S EENTRO = 0.01569470
eigenvalues EBANDS = -566.87525259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02035895 eV
energy without entropy = -91.03605365 energy(sigma->0) = -91.02559052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4400342E-04 (-0.7548817E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0617496 magnetization
Broyden mixing:
rms(total) = 0.34735E-03 rms(broyden)= 0.34727E-03
rms(prec ) = 0.43595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
7.8044 4.6452 2.6843 2.6843 1.7753 1.7753 1.0398 1.0398 1.1279 1.1279
0.9818 0.9818 0.9334 0.9334 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3090.84258194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08148436
PAW double counting = 5935.25084561 -5873.80834296
entropy T*S EENTRO = 0.01569413
eigenvalues EBANDS = -566.88399545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02040296 eV
energy without entropy = -91.03609709 energy(sigma->0) = -91.02563433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6587104E-05 (-0.9371835E-07)
number of electron 50.0000081 magnetization
augmentation part 2.0617496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.53134209
-Hartree energ DENC = -3090.84257340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08149056
PAW double counting = 5935.32955973 -5873.88703028
entropy T*S EENTRO = 0.01569239
eigenvalues EBANDS = -566.88404183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02040954 eV
energy without entropy = -91.03610194 energy(sigma->0) = -91.02564034
--------------------------------------------------------------------------------------------------------
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 -79.6865 2 -79.6600 3 -79.7141 4 -79.7531 5 -93.1121
6 -93.0881 7 -93.1841 8 -93.1545 9 -39.7142 10 -39.6692
11 -39.6972 12 -39.6369 13 -39.6707 14 -39.6779 15 -40.3317
16 -39.6907 17 -39.7284 18 -40.4392
E-fermi : -5.7401 XC(G=0): -2.5704 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3529 2.00000
2 -23.8173 2.00000
3 -23.7970 2.00000
4 -23.2418 2.00000
5 -14.2970 2.00000
6 -13.0792 2.00000
7 -13.0158 2.00000
8 -11.0545 2.00000
9 -10.4758 2.00000
10 -9.9462 2.00000
11 -9.5930 2.00000
12 -9.2838 2.00000
13 -9.1541 2.00000
14 -8.9484 2.00000
15 -8.5403 2.00000
16 -8.4780 2.00000
17 -8.0330 2.00000
18 -7.6322 2.00000
19 -7.5916 2.00000
20 -7.1425 2.00000
21 -6.9478 2.00000
22 -6.7147 2.00000
23 -6.2052 2.00487
24 -6.1817 2.00772
25 -5.9026 1.98630
26 0.1650 0.00000
27 0.3457 0.00000
28 0.4625 0.00000
29 0.6264 0.00000
30 0.8217 0.00000
31 1.3275 0.00000
32 1.4494 0.00000
33 1.4984 0.00000
34 1.5734 0.00000
35 1.7134 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3533 2.00000
2 -23.8179 2.00000
3 -23.7975 2.00000
4 -23.2424 2.00000
5 -14.2971 2.00000
6 -13.0796 2.00000
7 -13.0161 2.00000
8 -11.0551 2.00000
9 -10.4750 2.00000
10 -9.9465 2.00000
11 -9.5940 2.00000
12 -9.2844 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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--------------------------------------------------------------------------------------------------------
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
13.679 -16.760 -0.045 -0.021 0.004 0.056 0.027 -0.005
-16.760 20.566 0.057 0.027 -0.005 -0.072 -0.034 0.007
-0.045 0.057 -10.251 0.012 -0.038 12.663 -0.015 0.051
-0.021 0.027 0.012 -10.252 0.062 -0.015 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.343 0.051 -0.083 12.786
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0.027 -0.034 -0.015 12.664 -0.083 0.021 -15.563 0.111
-0.005 0.007 0.051 -0.083 12.786 -0.069 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.157 0.073 -0.017 0.064 0.030 -0.007
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0.157 0.145 2.273 -0.028 0.077 0.284 -0.017 0.053
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-0.007 -0.003 0.053 -0.084 0.409 0.015 -0.023 0.076
------------------------ 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 57.37039 1264.44177 -198.28297 -59.91885 -57.43585 -730.64681
Hartree 776.99425 1706.32912 607.54100 -51.36084 -40.84952 -475.21340
E(xc) -204.79833 -204.16444 -205.03703 -0.06583 -0.11216 -0.65242
Local -1413.82150 -3529.57584 -997.18277 112.60717 95.23889 1181.60219
n-local 14.14666 14.63003 16.23642 0.45066 0.25064 0.35155
augment 7.70742 6.93169 7.77615 -0.09378 0.04041 0.77348
Kinetic 752.78833 734.02617 757.93029 -3.32607 2.66540 24.12577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0797225 0.1515604 -3.4858471 -1.7075438 -0.2021951 0.3403560
in kB -3.3320842 0.2428267 -5.5849452 -2.7357880 -0.3239525 0.5453107
external PRESSURE = -2.8914009 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.197E+03 0.673E+02 0.396E+02 -.215E+03 -.761E+02 -.167E+01 0.182E+02 0.869E+01 0.599E-04 -.215E-03 0.191E-03
-.115E+03 -.400E+02 0.170E+03 0.115E+03 0.406E+02 -.189E+03 0.110E+00 -.764E+00 0.192E+02 0.375E-03 -.770E-04 -.375E-03
0.691E+02 0.674E+02 -.195E+03 -.640E+02 -.737E+02 0.214E+03 -.512E+01 0.637E+01 -.196E+02 0.137E-03 -.401E-03 0.109E-02
0.925E+02 -.148E+03 0.107E+01 -.104E+03 0.157E+03 -.831E+01 0.118E+02 -.898E+01 0.721E+01 0.290E-03 -.164E-04 0.707E-03
0.119E+03 0.141E+03 -.116E+02 -.122E+03 -.143E+03 0.113E+02 0.277E+01 0.216E+01 0.308E+00 -.517E-03 0.562E-03 0.115E-02
-.173E+03 0.782E+02 0.396E+02 0.176E+03 -.781E+02 -.396E+02 -.308E+01 -.249E+00 -.253E-01 0.501E-03 0.265E-03 -.173E-03
0.107E+03 -.848E+02 -.139E+03 -.109E+03 0.861E+02 0.141E+03 0.186E+01 -.130E+01 -.232E+01 -.365E-03 -.148E-02 0.136E-02
-.801E+02 -.158E+03 0.548E+02 0.831E+02 0.160E+03 -.565E+02 -.310E+01 -.186E+01 0.174E+01 0.115E-02 0.271E-03 -.687E-03
0.117E+02 0.424E+02 -.279E+02 -.118E+02 -.452E+02 0.298E+02 0.112E+00 0.268E+01 -.184E+01 -.587E-04 -.804E-04 0.110E-03
0.463E+02 0.142E+02 0.278E+02 -.488E+02 -.140E+02 -.299E+02 0.245E+01 -.171E+00 0.203E+01 -.118E-03 -.138E-04 0.226E-04
-.319E+02 0.230E+02 0.400E+02 0.333E+02 -.244E+02 -.426E+02 -.135E+01 0.119E+01 0.268E+01 0.978E-04 -.666E-04 -.133E-03
-.460E+02 0.656E+01 -.298E+02 0.480E+02 -.642E+01 0.322E+02 -.196E+01 -.242E+00 -.244E+01 0.114E-03 0.265E-04 0.113E-03
0.515E+02 -.145E+02 -.110E+02 -.545E+02 0.150E+02 0.108E+02 0.311E+01 -.502E+00 0.167E+00 -.154E-03 -.478E-04 0.150E-03
-.578E+01 -.227E+02 -.491E+02 0.696E+01 0.238E+02 0.517E+02 -.116E+01 -.113E+01 -.271E+01 0.126E-04 -.341E-06 0.169E-03
0.131E+01 -.312E+02 0.251E+02 0.939E+00 0.343E+02 -.284E+02 -.251E+01 -.279E+01 0.335E+01 0.781E-04 0.184E-03 -.570E-04
-.195E+01 -.313E+02 0.448E+02 0.136E+01 0.329E+02 -.476E+02 0.424E+00 -.156E+01 0.283E+01 0.784E-04 0.128E-03 -.160E-03
-.398E+02 -.330E+02 -.191E+02 0.420E+02 0.344E+02 0.209E+02 -.214E+01 -.151E+01 -.177E+01 0.103E-03 0.930E-04 0.436E-04
0.289E+02 -.185E+02 -.277E+01 -.316E+02 0.161E+02 0.602E+01 0.263E+01 0.282E+01 -.334E+01 -.408E-04 0.211E-03 0.308E-04
-----------------------------------------------------------------------------------------------
-.316E+01 -.124E+02 -.142E+02 0.568E-13 0.107E-12 -.266E-14 0.315E+01 0.124E+02 0.142E+02 0.175E-02 -.654E-03 0.355E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70194 2.20822 4.87791 0.103707 -0.026327 -0.039652
5.52126 4.63823 4.03318 0.239208 -0.095069 -0.073049
3.28801 3.53827 6.77462 0.015245 0.040044 0.022524
3.69172 5.87630 5.48252 0.071517 -0.042172 -0.026678
3.31739 2.24071 5.76127 -0.000133 0.017974 -0.007169
5.99223 3.12840 4.44081 0.073584 -0.075769 0.034863
2.99197 5.15851 6.78291 -0.065570 -0.011088 0.106028
5.03485 6.10824 4.54490 -0.057458 -0.104478 0.061171
3.26594 1.02225 6.59583 0.004631 -0.105957 0.063416
2.17351 2.32406 4.82002 -0.101195 -0.010028 -0.063485
6.61461 2.56266 3.21893 0.010623 -0.174450 0.080468
6.92489 3.23578 5.59882 0.065248 -0.107095 -0.018863
1.52155 5.39816 6.69848 0.083055 0.003654 -0.044709
3.55007 5.70029 8.05810 0.014653 -0.027158 -0.133122
3.51525 8.17803 4.23446 -0.261929 0.306507 0.046411
4.81644 6.83546 3.27539 -0.162731 0.037629 0.057124
6.04770 6.80984 5.38002 0.073623 -0.055026 0.027234
3.13152 7.76178 4.73241 -0.106076 0.428810 -0.092511
-----------------------------------------------------------------------------------
total drift: 0.000151 0.004757 -0.004045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0204095427 eV
energy without entropy= -91.0361019374 energy(sigma->0) = -91.02564034
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.237 2.984 0.005 4.227
3 1.238 2.968 0.005 4.212
4 1.235 2.978 0.005 4.217
5 0.674 0.961 0.306 1.941
6 0.673 0.963 0.311 1.947
7 0.671 0.953 0.305 1.929
8 0.674 0.958 0.307 1.940
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.841
User time (sec): 152.985
System time (sec): 0.856
Elapsed time (sec): 153.991
Maximum memory used (kb): 889584.
Average memory used (kb): N/A
Minor page faults: 124335
Major page faults: 0
Voluntary context switches: 2637