iterations/neb0_image09_iter185_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 05:07:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.568 0.452 0.401- 6 1.64 8 1.64
3 0.323 0.349 0.678- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.334 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.511 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.905 0.426- 18 0.74
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.288 0.856 0.473- 15 0.74
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)
0.471922650 0.216371230 0.494093080
0.568068460 0.452155750 0.401173530
0.323248420 0.349378380 0.677790970
0.374626110 0.578127930 0.543005640
0.333579360 0.215456960 0.582229690
0.605521080 0.298221510 0.444475020
0.299292210 0.511947340 0.672852820
0.510522020 0.597533060 0.452297490
0.335724960 0.097158380 0.671563380
0.218251550 0.212717130 0.488021580
0.659481880 0.229132250 0.324728390
0.704499670 0.302326260 0.555887810
0.153986950 0.540853100 0.659285950
0.355505660 0.568336570 0.798442830
0.318695970 0.904765600 0.426074010
0.474250740 0.675890820 0.331768110
0.614824770 0.665704540 0.533970130
0.288083640 0.856441110 0.473397280
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)
0.47192265 0.21637123 0.49409308
0.56806846 0.45215575 0.40117353
0.32324842 0.34937838 0.67779097
0.37462611 0.57812793 0.54300564
0.33357936 0.21545696 0.58222969
0.60552108 0.29822151 0.44447502
0.29929221 0.51194734 0.67285282
0.51052202 0.59753306 0.45229749
0.33572496 0.09715838 0.67156338
0.21825155 0.21271713 0.48802158
0.65948188 0.22913225 0.32472839
0.70449967 0.30232626 0.55588781
0.15398695 0.54085310 0.65928595
0.35550566 0.56833657 0.79844283
0.31869597 0.90476560 0.42607401
0.47425074 0.67589082 0.33176811
0.61482477 0.66570454 0.53397013
0.28808364 0.85644111 0.47339728
position of ions in cartesian coordinates (Angst):
4.71922650 2.16371230 4.94093080
5.68068460 4.52155750 4.01173530
3.23248420 3.49378380 6.77790970
3.74626110 5.78127930 5.43005640
3.33579360 2.15456960 5.82229690
6.05521080 2.98221510 4.44475020
2.99292210 5.11947340 6.72852820
5.10522020 5.97533060 4.52297490
3.35724960 0.97158380 6.71563380
2.18251550 2.12717130 4.88021580
6.59481880 2.29132250 3.24728390
7.04499670 3.02326260 5.55887810
1.53986950 5.40853100 6.59285950
3.55505660 5.68336570 7.98442830
3.18695970 9.04765600 4.26074010
4.74250740 6.75890820 3.31768110
6.14824770 6.65704540 5.33970130
2.88083640 8.56441110 4.73397280
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
Maximum index for augmentation-charges 4061 (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) : 0.3743336E+03 (-0.1428322E+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 = 1069.83520382
-Hartree energ DENC = -2860.95245851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06933270
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01944007
eigenvalues EBANDS = -267.36274882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.33358725 eV
energy without entropy = 374.31414718 energy(sigma->0) = 374.32710723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710912E+03 (-0.3583553E+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 = 1069.83520382
-Hartree energ DENC = -2860.95245851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06933270
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146016
eigenvalues EBANDS = -638.43597356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24238261 eV
energy without entropy = 3.24092245 energy(sigma->0) = 3.24189589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000800E+03 (-0.9975089E+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 = 1069.83520382
-Hartree energ DENC = -2860.95245851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06933270
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458997
eigenvalues EBANDS = -738.52905713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83757116 eV
energy without entropy = -96.85216112 energy(sigma->0) = -96.84243448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4447191E+01 (-0.4437001E+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 = 1069.83520382
-Hartree energ DENC = -2860.95245851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06933270
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01832167
eigenvalues EBANDS = -742.97998024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28476256 eV
energy without entropy = -101.30308424 energy(sigma->0) = -101.29086979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8627038E-01 (-0.8623048E-01)
number of electron 49.9999965 magnetization
augmentation part 2.7016685 magnetization
Broyden mixing:
rms(total) = 0.22728E+01 rms(broyden)= 0.22719E+01
rms(prec ) = 0.27765E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -2860.95245851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06933270
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794757
eigenvalues EBANDS = -743.06587651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37103294 eV
energy without entropy = -101.38898051 energy(sigma->0) = -101.37701547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8685845E+01 (-0.3098131E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1324715 magnetization
Broyden mixing:
rms(total) = 0.11927E+01 rms(broyden)= 0.11924E+01
rms(prec ) = 0.13254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -2963.00704832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91921022
PAW double counting = 3158.32534184 -3096.71958113
entropy T*S EENTRO = 0.01783445
eigenvalues EBANDS = -637.69130003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68518796 eV
energy without entropy = -92.70302241 energy(sigma->0) = -92.69113278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8758758E+00 (-0.1723178E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0469230 magnetization
Broyden mixing:
rms(total) = 0.47966E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1107 1.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -2989.38119208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10712403
PAW double counting = 4878.41323414 -4816.93296529
entropy T*S EENTRO = 0.01565143
eigenvalues EBANDS = -612.50151936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80931211 eV
energy without entropy = -91.82496354 energy(sigma->0) = -91.81452925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768163E+00 (-0.5441107E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0653624 magnetization
Broyden mixing:
rms(total) = 0.16292E+00 rms(broyden)= 0.16291E+00
rms(prec ) = 0.22168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1952 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3005.06526458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41829961
PAW double counting = 5650.05128282 -5588.58438330
entropy T*S EENTRO = 0.01431149
eigenvalues EBANDS = -597.73709686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43249581 eV
energy without entropy = -91.44680730 energy(sigma->0) = -91.43726630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8119318E-01 (-0.1318170E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0677638 magnetization
Broyden mixing:
rms(total) = 0.42429E-01 rms(broyden)= 0.42408E-01
rms(prec ) = 0.85166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
2.4364 1.0969 1.0969 1.6973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3020.77093158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42151317
PAW double counting = 5951.86067021 -5890.44637589
entropy T*S EENTRO = 0.01428244
eigenvalues EBANDS = -582.90081600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35130263 eV
energy without entropy = -91.36558507 energy(sigma->0) = -91.35606344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8218594E-02 (-0.4494630E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0571161 magnetization
Broyden mixing:
rms(total) = 0.30095E-01 rms(broyden)= 0.30083E-01
rms(prec ) = 0.52850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
2.4761 2.4761 0.9489 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3030.66083930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80933412
PAW double counting = 5963.78967947 -5902.39074778
entropy T*S EENTRO = 0.01464006
eigenvalues EBANDS = -573.37550563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34308403 eV
energy without entropy = -91.35772410 energy(sigma->0) = -91.34796406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4437747E-02 (-0.1233837E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0641199 magnetization
Broyden mixing:
rms(total) = 0.13472E-01 rms(broyden)= 0.13464E-01
rms(prec ) = 0.29286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.8080 1.9437 1.9437 0.9492 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3031.82315472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71755583
PAW double counting = 5885.55012753 -5824.10503029
entropy T*S EENTRO = 0.01457140
eigenvalues EBANDS = -572.17194656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34752178 eV
energy without entropy = -91.36209319 energy(sigma->0) = -91.35237892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3150531E-02 (-0.2925343E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0648381 magnetization
Broyden mixing:
rms(total) = 0.11437E-01 rms(broyden)= 0.11436E-01
rms(prec ) = 0.19465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7786
3.5849 2.5484 2.0248 0.9725 1.0130 1.1533 1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3034.82105530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81406871
PAW double counting = 5900.65313300 -5839.20397356
entropy T*S EENTRO = 0.01453290
eigenvalues EBANDS = -569.27773308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35067231 eV
energy without entropy = -91.36520522 energy(sigma->0) = -91.35551661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3659184E-02 (-0.1621315E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0620978 magnetization
Broyden mixing:
rms(total) = 0.41627E-02 rms(broyden)= 0.41589E-02
rms(prec ) = 0.85858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
4.4592 2.5683 2.1455 1.3998 0.9529 1.0224 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3036.47236818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83265893
PAW double counting = 5903.07895776 -5841.63159316
entropy T*S EENTRO = 0.01458108
eigenvalues EBANDS = -567.64692295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35433150 eV
energy without entropy = -91.36891258 energy(sigma->0) = -91.35919186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3095113E-02 (-0.4953074E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0619090 magnetization
Broyden mixing:
rms(total) = 0.33439E-02 rms(broyden)= 0.33423E-02
rms(prec ) = 0.54805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
5.4656 2.6724 2.3349 1.5269 0.9250 1.1025 1.1025 1.0932 1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.02167756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83652149
PAW double counting = 5907.83235846 -5846.38537056
entropy T*S EENTRO = 0.01460330
eigenvalues EBANDS = -567.10421676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35742661 eV
energy without entropy = -91.37202991 energy(sigma->0) = -91.36229438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1681011E-02 (-0.1522674E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0614819 magnetization
Broyden mixing:
rms(total) = 0.32104E-02 rms(broyden)= 0.32100E-02
rms(prec ) = 0.45054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0088
6.2925 2.8187 2.3276 2.0665 1.2035 1.2035 0.9548 0.9548 1.1330 1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.24562825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84128131
PAW double counting = 5908.91743183 -5847.47230284
entropy T*S EENTRO = 0.01458951
eigenvalues EBANDS = -566.88483418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35910762 eV
energy without entropy = -91.37369713 energy(sigma->0) = -91.36397079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1246037E-02 (-0.3141278E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0627020 magnetization
Broyden mixing:
rms(total) = 0.19838E-02 rms(broyden)= 0.19816E-02
rms(prec ) = 0.26799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0017
6.8200 3.1880 2.5267 1.9939 1.1561 1.1561 1.1580 0.9491 0.9491 1.0611
1.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.07208306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82592662
PAW double counting = 5901.51282508 -5840.06471078
entropy T*S EENTRO = 0.01456505
eigenvalues EBANDS = -567.04723159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36035366 eV
energy without entropy = -91.37491871 energy(sigma->0) = -91.36520868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2530654E-03 (-0.5039731E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0625971 magnetization
Broyden mixing:
rms(total) = 0.11605E-02 rms(broyden)= 0.11602E-02
rms(prec ) = 0.15572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0207
7.0959 3.4530 2.6152 2.1911 1.6584 1.1567 1.1567 1.1228 1.1228 0.9275
0.9275 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.10549340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82789242
PAW double counting = 5903.67850613 -5842.23116348
entropy T*S EENTRO = 0.01458181
eigenvalues EBANDS = -567.01528522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36060672 eV
energy without entropy = -91.37518853 energy(sigma->0) = -91.36546733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2707328E-03 (-0.4864054E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0624724 magnetization
Broyden mixing:
rms(total) = 0.10284E-02 rms(broyden)= 0.10280E-02
rms(prec ) = 0.13000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0371
7.3056 4.1615 2.6496 2.4330 1.8658 1.1601 1.1601 1.0767 1.0767 0.9297
0.8666 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.07255961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82664995
PAW double counting = 5903.59407941 -5842.14663045
entropy T*S EENTRO = 0.01458711
eigenvalues EBANDS = -567.04735889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36087746 eV
energy without entropy = -91.37546457 energy(sigma->0) = -91.36573983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6245477E-04 (-0.6644731E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0623524 magnetization
Broyden mixing:
rms(total) = 0.54563E-03 rms(broyden)= 0.54554E-03
rms(prec ) = 0.71127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0298
7.5571 4.3064 2.6982 2.3780 1.9112 1.0790 1.0790 1.1736 1.1736 1.1416
1.1416 0.9404 0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.07226425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82693199
PAW double counting = 5904.06901489 -5842.62177241
entropy T*S EENTRO = 0.01458295
eigenvalues EBANDS = -567.04778810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36093991 eV
energy without entropy = -91.37552286 energy(sigma->0) = -91.36580089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3355702E-04 (-0.1879424E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0623175 magnetization
Broyden mixing:
rms(total) = 0.48633E-03 rms(broyden)= 0.48554E-03
rms(prec ) = 0.63226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
7.7340 4.4967 2.6168 2.6168 1.7845 0.9981 0.9981 1.4247 1.1413 1.1413
1.1290 1.1290 0.9305 0.9305 0.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.07868292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82734588
PAW double counting = 5904.04001884 -5842.59285271
entropy T*S EENTRO = 0.01457554
eigenvalues EBANDS = -567.04173312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36097347 eV
energy without entropy = -91.37554901 energy(sigma->0) = -91.36583198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1255913E-04 (-0.2994316E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0623150 magnetization
Broyden mixing:
rms(total) = 0.38485E-03 rms(broyden)= 0.38483E-03
rms(prec ) = 0.48841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
7.8401 4.6203 2.6195 2.6195 1.7953 1.7953 1.0396 1.0396 1.2047 1.2047
1.1175 1.1175 0.9284 0.9284 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.07511663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82715284
PAW double counting = 5904.18542174 -5842.73829656
entropy T*S EENTRO = 0.01457865
eigenvalues EBANDS = -567.04508108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36098603 eV
energy without entropy = -91.37556467 energy(sigma->0) = -91.36584558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6609639E-05 (-0.2394236E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0623150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.83520382
-Hartree energ DENC = -3037.07617988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82722921
PAW double counting = 5904.32111135 -5842.87403007
entropy T*S EENTRO = 0.01458078
eigenvalues EBANDS = -567.04405904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36099264 eV
energy without entropy = -91.37557341 energy(sigma->0) = -91.36585290
--------------------------------------------------------------------------------------------------------
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 -79.7037 2 -79.7149 3 -79.7177 4 -79.7660 5 -93.1358
6 -93.1407 7 -93.1562 8 -93.1647 9 -39.6814 10 -39.6610
11 -39.6927 12 -39.6401 13 -39.6875 14 -39.6872 15 -40.4808
16 -39.6921 17 -39.6829 18 -40.4854
E-fermi : -5.7244 XC(G=0): -2.5987 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8074 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
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-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.013 -10.255 0.065 -0.018 12.669 -0.087
0.003 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.794
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0.024 -0.030 -0.018 12.669 -0.087 0.023 -15.570 0.117
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.135 0.065 -0.011 0.054 0.026 -0.004
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0.135 0.125 2.261 -0.030 0.074 0.276 -0.019 0.051
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-0.004 -0.002 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 110.70269 1221.79569 -262.66529 -40.35779 -45.74501 -738.95695
Hartree 812.52272 1673.91292 550.63451 -35.10022 -28.29457 -476.72556
E(xc) -204.60550 -204.03514 -204.79504 0.03707 -0.10598 -0.67492
Local -1502.66605 -3454.39509 -875.59531 77.25115 69.74252 1189.59724
n-local 14.90947 14.27154 15.05253 -0.36586 0.33774 0.98182
augment 7.63689 6.97549 7.92479 0.00521 0.06461 0.80386
Kinetic 750.94312 731.42137 758.99228 -1.51645 3.82551 24.83609
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0236159 -2.5201729 -2.9184686 -0.0468764 -0.1751810 -0.1384290
in kB -4.8443689 -4.0377638 -4.6759042 -0.0751043 -0.2806710 -0.2217878
external PRESSURE = -4.5193456 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.183E+03 0.580E+02 0.365E+02 -.199E+03 -.657E+02 -.103E+01 0.158E+02 0.769E+01 0.448E-06 -.349E-04 0.521E-04
-.125E+03 -.447E+02 0.166E+03 0.129E+03 0.465E+02 -.184E+03 -.379E+01 -.172E+01 0.188E+02 0.132E-03 0.163E-03 -.503E-03
0.804E+02 0.586E+02 -.191E+03 -.776E+02 -.646E+02 0.210E+03 -.277E+01 0.591E+01 -.196E+02 -.249E-04 -.928E-05 0.494E-03
0.882E+02 -.156E+03 0.157E+02 -.100E+03 0.166E+03 -.238E+02 0.119E+02 -.922E+01 0.802E+01 -.110E-03 0.220E-03 0.509E-04
0.114E+03 0.139E+03 -.180E+02 -.116E+03 -.142E+03 0.179E+02 0.248E+01 0.241E+01 0.156E+00 -.206E-03 0.247E-03 0.441E-03
-.166E+03 0.806E+02 0.403E+02 0.169E+03 -.817E+02 -.402E+02 -.339E+01 0.100E+01 -.808E-01 0.644E-04 0.508E-03 -.222E-03
0.107E+03 -.917E+02 -.131E+03 -.109E+03 0.933E+02 0.133E+03 0.166E+01 -.158E+01 -.222E+01 0.194E-03 -.163E-03 -.826E-04
-.759E+02 -.155E+03 0.577E+02 0.776E+02 0.158E+03 -.584E+02 -.174E+01 -.310E+01 0.732E+00 -.137E-03 -.315E-03 0.136E-04
0.889E+01 0.412E+02 -.308E+02 -.884E+01 -.438E+02 0.328E+02 -.520E-01 0.258E+01 -.194E+01 -.418E-04 -.524E-04 0.577E-04
0.454E+02 0.154E+02 0.267E+02 -.479E+02 -.155E+02 -.287E+02 0.244E+01 0.666E-01 0.200E+01 -.502E-04 0.377E-05 0.236E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.420E+02 -.117E+01 0.150E+01 0.260E+01 0.421E-04 -.285E-05 -.889E-04
-.455E+02 0.824E+01 -.283E+02 0.476E+02 -.817E+01 0.307E+02 -.209E+01 -.834E-01 -.235E+01 0.494E-04 0.472E-04 0.454E-04
0.508E+02 -.164E+02 -.871E+01 -.539E+02 0.170E+02 0.841E+01 0.311E+01 -.619E+00 0.290E+00 -.224E-04 -.340E-05 0.534E-04
-.590E+01 -.240E+02 -.486E+02 0.711E+01 0.252E+02 0.513E+02 -.120E+01 -.120E+01 -.270E+01 0.138E-04 0.284E-04 0.447E-04
0.103E+01 -.132E+02 0.225E+02 0.122E+01 0.168E+02 -.260E+02 -.213E+01 -.335E+01 0.331E+01 0.482E-04 -.108E-04 0.244E-04
0.286E+01 -.324E+02 0.425E+02 -.366E+01 0.341E+02 -.451E+02 0.796E+00 -.171E+01 0.263E+01 0.148E-04 0.304E-04 -.469E-04
-.392E+02 -.328E+02 -.185E+02 0.414E+02 0.342E+02 0.202E+02 -.221E+01 -.145E+01 -.172E+01 -.198E-04 0.692E-05 0.177E-04
0.206E+02 0.515E+01 -.681E+01 -.229E+02 -.873E+01 0.103E+02 0.214E+01 0.338E+01 -.329E+01 0.546E-04 -.504E-05 0.435E-04
-----------------------------------------------------------------------------------------------
-.300E+01 -.861E+01 -.123E+02 -.711E-13 -.213E-13 -.338E-13 0.299E+01 0.861E+01 0.123E+02 0.176E-05 0.657E-03 0.420E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71923 2.16371 4.94093 0.076449 0.016259 -0.046500
5.68068 4.52156 4.01174 -0.036697 0.062655 0.008692
3.23248 3.49378 6.77791 0.011454 -0.051323 -0.037406
3.74626 5.78128 5.43006 0.060864 0.049279 -0.080381
3.33579 2.15457 5.82230 -0.027729 0.025870 0.053160
6.05521 2.98222 4.44475 -0.004600 -0.066720 0.015984
2.99292 5.11947 6.72853 -0.050507 0.021091 0.075306
5.10522 5.97533 4.52297 -0.014036 -0.037240 -0.011108
3.35725 0.97158 6.71563 -0.006761 -0.017836 0.023399
2.18252 2.12717 4.88022 -0.004839 -0.011537 -0.003875
6.59482 2.29132 3.24728 -0.011156 -0.000454 0.002055
7.04500 3.02326 5.55888 0.000170 -0.016826 0.005125
1.53987 5.40853 6.59286 0.009409 0.001309 -0.011342
3.55506 5.68337 7.98443 0.007651 0.005881 0.000082
3.18696 9.04766 4.26074 0.121075 0.214146 -0.202631
4.74251 6.75891 3.31768 -0.002075 -0.001464 -0.002485
6.14825 6.65705 5.33970 0.003350 -0.004713 0.018719
2.88084 8.56441 4.73397 -0.132021 -0.188376 0.193206
-----------------------------------------------------------------------------------
total drift: -0.014800 -0.005195 0.012886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3609926361 eV
energy without entropy= -91.3755734147 energy(sigma->0) = -91.36585290
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.973 0.005 4.215
3 1.238 2.970 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.673 0.956 0.306 1.935
6 0.671 0.956 0.307 1.935
7 0.673 0.958 0.307 1.938
8 0.672 0.955 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 159.723
User time (sec): 158.899
System time (sec): 0.824
Elapsed time (sec): 159.866
Maximum memory used (kb): 888828.
Average memory used (kb): N/A
Minor page faults: 173352
Major page faults: 0
Voluntary context switches: 2460