iterations/neb0_image04_iter87_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 00:32:03
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 0.467 0.232 0.487- 5 1.64 6 1.65
2 0.517 0.484 0.404- 6 1.64 8 1.65
3 0.323 0.359 0.679- 7 1.64 5 1.65
4 0.343 0.605 0.577- 18 0.97 7 1.65
5 0.330 0.230 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.338 0.439- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.279 0.515 0.701- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.527 0.649 0.402- 16 1.47 17 1.48 15 1.52 2 1.65
9 0.329 0.107 0.661- 5 1.49
10 0.214 0.234 0.485- 5 1.49
11 0.649 0.282 0.317- 6 1.49
12 0.682 0.351 0.551- 6 1.50
13 0.132 0.531 0.696- 7 1.48
14 0.339 0.561 0.828- 7 1.48
15 0.399 0.732 0.392- 8 1.52
16 0.591 0.682 0.274- 8 1.47
17 0.605 0.697 0.518- 8 1.48
18 0.300 0.684 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467015150 0.232296610 0.487417560
0.516761820 0.484210210 0.403885800
0.323079370 0.358797850 0.679426030
0.343377400 0.604601870 0.577389790
0.330140810 0.229700770 0.577284190
0.583873290 0.338365750 0.438934810
0.279162070 0.515039690 0.700740660
0.526681830 0.649376790 0.401982250
0.329014640 0.106785340 0.661090740
0.213691510 0.234069030 0.484797850
0.648688840 0.282138060 0.316871470
0.681978860 0.350578950 0.551278970
0.131743720 0.530928980 0.696108540
0.339377530 0.560955500 0.827644230
0.399299660 0.731820240 0.392499070
0.591360130 0.681532240 0.273730150
0.605263890 0.697417300 0.518332330
0.299575600 0.683902770 0.541643520
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)
0.46701515 0.23229661 0.48741756
0.51676182 0.48421021 0.40388580
0.32307937 0.35879785 0.67942603
0.34337740 0.60460187 0.57738979
0.33014081 0.22970077 0.57728419
0.58387329 0.33836575 0.43893481
0.27916207 0.51503969 0.70074066
0.52668183 0.64937679 0.40198225
0.32901464 0.10678534 0.66109074
0.21369151 0.23406903 0.48479785
0.64868884 0.28213806 0.31687147
0.68197886 0.35057895 0.55127897
0.13174372 0.53092898 0.69610854
0.33937753 0.56095550 0.82764423
0.39929966 0.73182024 0.39249907
0.59136013 0.68153224 0.27373015
0.60526389 0.69741730 0.51833233
0.29957560 0.68390277 0.54164352
position of ions in cartesian coordinates (Angst):
4.67015150 2.32296610 4.87417560
5.16761820 4.84210210 4.03885800
3.23079370 3.58797850 6.79426030
3.43377400 6.04601870 5.77389790
3.30140810 2.29700770 5.77284190
5.83873290 3.38365750 4.38934810
2.79162070 5.15039690 7.00740660
5.26681830 6.49376790 4.01982250
3.29014640 1.06785340 6.61090740
2.13691510 2.34069030 4.84797850
6.48688840 2.82138060 3.16871470
6.81978860 3.50578950 5.51278970
1.31743720 5.30928980 6.96108540
3.39377530 5.60955500 8.27644230
3.99299660 7.31820240 3.92499070
5.91360130 6.81532240 2.73730150
6.05263890 6.97417300 5.18332330
2.99575600 6.83902770 5.41643520
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3704675E+03 (-0.1431308E+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 = 1053.11176866
-Hartree energ DENC = -2846.23765982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23538835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00290707
eigenvalues EBANDS = -269.36387292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.46753519 eV
energy without entropy = 370.47044226 energy(sigma->0) = 370.46850421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3660897E+03 (-0.3533170E+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 = 1053.11176866
-Hartree energ DENC = -2846.23765982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23538835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00410157
eigenvalues EBANDS = -635.46056874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.37784801 eV
energy without entropy = 4.37374644 energy(sigma->0) = 4.37648082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9988023E+02 (-0.9956525E+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 = 1053.11176866
-Hartree energ DENC = -2846.23765982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23538835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02601275
eigenvalues EBANDS = -735.36271312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50238518 eV
energy without entropy = -95.52839793 energy(sigma->0) = -95.51105610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4299558E+01 (-0.4289365E+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 = 1053.11176866
-Hartree energ DENC = -2846.23765982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23538835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03725219
eigenvalues EBANDS = -739.67351008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80194270 eV
energy without entropy = -99.83919490 energy(sigma->0) = -99.81436010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8256651E-01 (-0.8253025E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6678418 magnetization
Broyden mixing:
rms(total) = 0.22156E+01 rms(broyden)= 0.22146E+01
rms(prec ) = 0.27234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -2846.23765982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23538835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03664327
eigenvalues EBANDS = -739.75546767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88450921 eV
energy without entropy = -99.92115248 energy(sigma->0) = -99.89672364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8483713E+01 (-0.2992110E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1144248 magnetization
Broyden mixing:
rms(total) = 0.11586E+01 rms(broyden)= 0.11582E+01
rms(prec ) = 0.12949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
1.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -2948.42768701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86399714
PAW double counting = 3098.12140206 -3036.52074793
entropy T*S EENTRO = 0.02304304
eigenvalues EBANDS = -634.20772310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40079595 eV
energy without entropy = -91.42383899 energy(sigma->0) = -91.40847697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8522844E+00 (-0.1744499E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0272779 magnetization
Broyden mixing:
rms(total) = 0.47920E+00 rms(broyden)= 0.47913E+00
rms(prec ) = 0.58838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.1284 1.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -2975.35436453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96760447
PAW double counting = 4715.95522228 -4654.47719271
entropy T*S EENTRO = 0.01979513
eigenvalues EBANDS = -608.40649607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54851157 eV
energy without entropy = -90.56830670 energy(sigma->0) = -90.55510995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3987219E+00 (-0.5626771E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0491071 magnetization
Broyden mixing:
rms(total) = 0.16386E+00 rms(broyden)= 0.16384E+00
rms(prec ) = 0.22921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1866 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -2991.04150080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21737103
PAW double counting = 5429.66983164 -5368.19810995
entropy T*S EENTRO = 0.01774252
eigenvalues EBANDS = -593.56204402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14978972 eV
energy without entropy = -90.16753224 energy(sigma->0) = -90.15570389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9439860E-01 (-0.1331599E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0524273 magnetization
Broyden mixing:
rms(total) = 0.43712E-01 rms(broyden)= 0.43690E-01
rms(prec ) = 0.91472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.4084 1.1057 1.1057 1.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3007.35409454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22328380
PAW double counting = 5714.50626393 -5653.08742727
entropy T*S EENTRO = 0.01499021
eigenvalues EBANDS = -578.10532710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05539112 eV
energy without entropy = -90.07038133 energy(sigma->0) = -90.06038786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9358177E-02 (-0.5730646E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0408056 magnetization
Broyden mixing:
rms(total) = 0.34926E-01 rms(broyden)= 0.34912E-01
rms(prec ) = 0.59379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5860
2.3444 2.3444 0.9399 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3017.24778705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62388336
PAW double counting = 5748.51022901 -5687.10568283
entropy T*S EENTRO = 0.01324787
eigenvalues EBANDS = -568.58684316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04603294 eV
energy without entropy = -90.05928082 energy(sigma->0) = -90.05044890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4254837E-02 (-0.1382014E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0471258 magnetization
Broyden mixing:
rms(total) = 0.13987E-01 rms(broyden)= 0.13981E-01
rms(prec ) = 0.33037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
2.6324 2.1928 0.9711 1.2031 1.1741 1.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3017.99289622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52215222
PAW double counting = 5674.87831719 -5613.42707473
entropy T*S EENTRO = 0.01330281
eigenvalues EBANDS = -567.79100891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05028778 eV
energy without entropy = -90.06359059 energy(sigma->0) = -90.05472205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1971895E-02 (-0.4594896E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0481900 magnetization
Broyden mixing:
rms(total) = 0.13709E-01 rms(broyden)= 0.13706E-01
rms(prec ) = 0.24717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
2.7025 2.7025 0.9486 1.2004 1.2004 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3020.77903528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61602468
PAW double counting = 5685.86795039 -5624.41173169
entropy T*S EENTRO = 0.01311644
eigenvalues EBANDS = -565.10550407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05225968 eV
energy without entropy = -90.06537612 energy(sigma->0) = -90.05663182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3603697E-02 (-0.2376873E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0457455 magnetization
Broyden mixing:
rms(total) = 0.75358E-02 rms(broyden)= 0.75332E-02
rms(prec ) = 0.14741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
3.9273 2.3775 2.3775 0.9384 1.0956 1.0956 1.0340 1.0340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3022.13379719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62561112
PAW double counting = 5679.52197316 -5618.06354036
entropy T*S EENTRO = 0.01280187
eigenvalues EBANDS = -563.76583182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05586337 eV
energy without entropy = -90.06866524 energy(sigma->0) = -90.06013066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3492892E-02 (-0.1223212E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0448949 magnetization
Broyden mixing:
rms(total) = 0.63446E-02 rms(broyden)= 0.63429E-02
rms(prec ) = 0.95243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
4.5508 2.4397 2.4397 1.1824 1.1824 1.0796 0.8988 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.63142564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66503179
PAW double counting = 5691.83607010 -5630.37657621
entropy T*S EENTRO = 0.01272398
eigenvalues EBANDS = -562.31210012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05935626 eV
energy without entropy = -90.07208024 energy(sigma->0) = -90.06359759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2522359E-02 (-0.4057210E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0446157 magnetization
Broyden mixing:
rms(total) = 0.37169E-02 rms(broyden)= 0.37161E-02
rms(prec ) = 0.58329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8475
5.7361 2.7119 2.1909 1.6647 1.0729 1.0729 1.1267 1.1267 0.9300 0.8423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.93406377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66538286
PAW double counting = 5687.60144244 -5626.14379708
entropy T*S EENTRO = 0.01276057
eigenvalues EBANDS = -562.01052350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06187862 eV
energy without entropy = -90.07463920 energy(sigma->0) = -90.06613215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1463622E-02 (-0.4979289E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0459803 magnetization
Broyden mixing:
rms(total) = 0.30601E-02 rms(broyden)= 0.30575E-02
rms(prec ) = 0.43349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
6.2190 3.0944 2.4989 1.9525 1.0912 1.0912 1.1733 1.1733 1.1103 0.9158
0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.78159193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64809594
PAW double counting = 5682.52394791 -5621.06353326
entropy T*S EENTRO = 0.01280405
eigenvalues EBANDS = -562.14998481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06334225 eV
energy without entropy = -90.07614630 energy(sigma->0) = -90.06761026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.9992832E-03 (-0.1884784E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0459732 magnetization
Broyden mixing:
rms(total) = 0.15006E-02 rms(broyden)= 0.14999E-02
rms(prec ) = 0.19173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9542
6.7531 3.4707 2.5199 2.1880 1.0883 1.0883 1.3984 1.1354 1.1354 0.8956
0.8956 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.83714673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64805500
PAW double counting = 5684.89644061 -5623.43701001
entropy T*S EENTRO = 0.01276596
eigenvalues EBANDS = -562.09436621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06434153 eV
energy without entropy = -90.07710749 energy(sigma->0) = -90.06859685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2842547E-03 (-0.4036331E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0458754 magnetization
Broyden mixing:
rms(total) = 0.80921E-03 rms(broyden)= 0.80886E-03
rms(prec ) = 0.10537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
7.3200 3.9561 2.5358 2.5358 1.8378 1.0857 1.0857 1.1464 1.1464 1.0309
1.0309 0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.81045394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64637394
PAW double counting = 5685.71806368 -5624.25871547
entropy T*S EENTRO = 0.01277119
eigenvalues EBANDS = -562.11958504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06462578 eV
energy without entropy = -90.07739697 energy(sigma->0) = -90.06888285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1572576E-03 (-0.2684566E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0456071 magnetization
Broyden mixing:
rms(total) = 0.42061E-03 rms(broyden)= 0.42025E-03
rms(prec ) = 0.54043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.4850 4.2426 2.6363 2.3890 1.8795 1.0861 1.0861 1.1381 1.1381 1.1960
0.9880 0.9880 0.9008 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.81641571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64746345
PAW double counting = 5687.39702357 -5625.93797709
entropy T*S EENTRO = 0.01277244
eigenvalues EBANDS = -562.11456955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06478304 eV
energy without entropy = -90.07755548 energy(sigma->0) = -90.06904052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2728089E-04 (-0.2367319E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0455778 magnetization
Broyden mixing:
rms(total) = 0.40174E-03 rms(broyden)= 0.40171E-03
rms(prec ) = 0.49957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0549
7.7056 4.5436 2.4424 2.3900 2.3900 1.9126 1.0930 1.0930 1.1630 1.1630
1.1007 1.1007 0.9302 0.9302 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.81770118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64754370
PAW double counting = 5687.24845690 -5625.78938791
entropy T*S EENTRO = 0.01277102
eigenvalues EBANDS = -562.11341270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06481032 eV
energy without entropy = -90.07758134 energy(sigma->0) = -90.06906733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3713250E-04 (-0.5976614E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0456555 magnetization
Broyden mixing:
rms(total) = 0.17310E-03 rms(broyden)= 0.17298E-03
rms(prec ) = 0.22614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0364
7.8597 4.8098 2.9682 2.5400 2.3697 1.7379 1.0813 1.0813 1.1131 1.1131
1.0795 1.0795 0.9824 0.9824 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.80706916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64691757
PAW double counting = 5686.26383150 -5624.80450681
entropy T*S EENTRO = 0.01277330
eigenvalues EBANDS = -562.12371371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06484745 eV
energy without entropy = -90.07762076 energy(sigma->0) = -90.06910522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3919483E-05 (-0.1353508E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0456555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.11176866
-Hartree energ DENC = -3023.80515255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64687987
PAW double counting = 5686.30832760 -5624.84896159
entropy T*S EENTRO = 0.01277506
eigenvalues EBANDS = -562.12563961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06485137 eV
energy without entropy = -90.07762643 energy(sigma->0) = -90.06910973
--------------------------------------------------------------------------------------------------------
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 -79.6067 2 -79.4223 3 -79.7615 4 -79.8988 5 -93.1148
6 -93.0306 7 -93.1347 8 -92.5743 9 -39.6936 10 -39.6083
11 -39.5480 12 -39.4942 13 -39.8135 14 -39.7115 15 -39.4903
16 -39.2538 17 -39.5101 18 -44.1510
E-fermi : -5.6023 XC(G=0): -2.6162 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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-16.743 20.543 0.060 0.026 -0.015 -0.076 -0.033 0.019
-0.047 0.060 -10.244 0.017 -0.043 12.653 -0.023 0.057
-0.021 0.026 0.017 -10.239 0.063 -0.023 12.646 -0.084
0.012 -0.015 -0.043 0.063 -10.315 0.057 -0.084 12.747
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0.026 -0.033 -0.023 12.646 -0.084 0.031 -15.538 0.114
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total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.166 0.072 -0.042 0.067 0.029 -0.017
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0.166 0.155 2.286 -0.037 0.082 0.295 -0.025 0.058
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-0.017 -0.007 0.058 -0.085 0.393 0.017 -0.024 0.072
------------------------ 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 -67.50238 1224.79942 -104.18743 -48.20217 -122.22355 -688.55583
Hartree 705.37345 1609.88314 708.55668 -25.45894 -64.24380 -493.92434
E(xc) -204.43070 -203.52214 -204.55077 -0.08518 -0.24773 -0.48298
Local -1224.71108 -3378.32067 -1199.34007 66.04397 176.33002 1171.49312
n-local 15.00644 16.29546 16.74132 -1.08252 -0.15316 0.98902
augment 7.86261 5.97121 8.03950 0.64770 0.58859 0.24945
Kinetic 758.98702 713.18888 765.91943 9.24817 9.90881 8.73013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8815883 -4.1716475 -1.2882855 1.1110190 -0.0408181 -1.5014312
in kB -3.0146381 -6.6837190 -2.0640618 1.7800495 -0.0653978 -2.4055590
external PRESSURE = -3.9208063 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
-----------------------------------------------------------------------------------------------
-.519E+02 0.197E+03 0.664E+02 0.566E+02 -.216E+03 -.749E+02 -.460E+01 0.195E+02 0.842E+01 0.809E-04 0.109E-03 -.134E-05
-.456E+02 -.338E+02 0.140E+03 0.310E+02 0.305E+02 -.146E+03 0.147E+02 0.312E+01 0.641E+01 0.611E-03 0.196E-03 -.141E-04
0.552E+02 0.740E+02 -.176E+03 -.477E+02 -.804E+02 0.192E+03 -.756E+01 0.640E+01 -.158E+02 -.307E-03 -.177E-03 0.328E-04
0.365E+02 -.137E+03 -.125E+02 -.775E+01 0.123E+03 0.354E+01 -.289E+02 0.147E+02 0.913E+01 -.897E-04 0.110E-03 0.317E-03
0.112E+03 0.146E+03 -.110E+02 -.114E+03 -.148E+03 0.102E+02 0.243E+01 0.223E+01 0.847E+00 -.578E-03 -.462E-04 0.352E-03
-.171E+03 0.593E+02 0.467E+02 0.174E+03 -.599E+02 -.466E+02 -.389E+01 0.665E+00 -.992E-01 0.529E-03 0.215E-03 -.203E-03
0.108E+03 -.669E+02 -.145E+03 -.109E+03 0.692E+02 0.147E+03 0.197E+01 -.227E+01 -.206E+01 -.188E-03 -.157E-03 0.311E-03
-.552E+02 -.147E+03 0.599E+02 0.588E+02 0.152E+03 -.620E+02 -.387E+01 -.460E+01 0.205E+01 0.141E-03 0.264E-03 -.105E-03
0.950E+01 0.429E+02 -.267E+02 -.947E+01 -.455E+02 0.285E+02 0.258E-01 0.262E+01 -.181E+01 -.567E-04 -.155E-04 -.228E-04
0.458E+02 0.158E+02 0.273E+02 -.483E+02 -.157E+02 -.292E+02 0.246E+01 -.931E-01 0.198E+01 -.159E-04 -.237E-04 0.470E-04
-.321E+02 0.214E+02 0.395E+02 0.334E+02 -.226E+02 -.421E+02 -.138E+01 0.118E+01 0.259E+01 0.408E-04 -.131E-04 0.164E-04
-.467E+02 0.427E+01 -.275E+02 0.487E+02 -.395E+01 0.298E+02 -.203E+01 -.225E+00 -.234E+01 0.375E-04 -.227E-05 -.519E-04
0.512E+02 -.106E+02 -.127E+02 -.546E+02 0.109E+02 0.127E+02 0.316E+01 -.338E+00 0.114E+00 0.133E-04 -.163E-04 0.447E-04
-.714E+01 -.195E+02 -.491E+02 0.847E+01 0.205E+02 0.520E+02 -.135E+01 -.102E+01 -.277E+01 -.464E-04 0.939E-05 0.150E-05
0.209E+02 -.371E+02 0.236E+02 -.229E+02 0.385E+02 -.241E+02 0.230E+01 -.163E+01 0.287E+00 0.119E-03 0.165E-04 -.193E-04
-.223E+02 -.217E+02 0.389E+02 0.240E+02 0.225E+02 -.420E+02 -.134E+01 -.693E+00 0.279E+01 -.269E-04 0.198E-04 0.687E-04
-.345E+02 -.288E+02 -.224E+02 0.362E+02 0.299E+02 0.249E+02 -.164E+01 -.101E+01 -.249E+01 -.639E-04 0.380E-05 -.102E-03
0.538E+02 -.888E+02 0.301E+02 -.573E+02 0.953E+02 -.332E+02 0.349E+01 -.672E+01 0.319E+01 -.723E-04 0.189E-03 -.432E-04
-----------------------------------------------------------------------------------------------
0.260E+02 -.319E+02 -.105E+02 -.711E-14 0.568E-13 0.924E-13 -.260E+02 0.319E+02 0.105E+02 0.127E-03 0.682E-03 0.628E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67015 2.32297 4.87418 0.138139 0.079433 -0.072327
5.16762 4.84210 4.03886 0.097445 -0.196846 -0.095892
3.23079 3.58798 6.79426 -0.001627 0.016603 0.022986
3.43377 6.04602 5.77390 -0.167221 0.196217 0.166760
3.30141 2.29701 5.77284 -0.148803 0.029520 0.001794
5.83873 3.38366 4.38935 -0.056926 0.144842 0.008758
2.79162 5.15040 7.00741 0.014955 0.001975 0.001629
5.26682 6.49377 4.01982 -0.277182 0.064937 -0.026359
3.29015 1.06785 6.61091 0.050215 0.017959 -0.034181
2.13692 2.34069 4.84798 -0.065385 -0.020325 -0.003924
6.48689 2.82138 3.16871 -0.089484 0.011364 0.072098
6.81979 3.50579 5.51279 -0.027425 0.096777 -0.093999
1.31744 5.30929 6.96109 -0.168282 -0.046479 0.104858
3.39378 5.60955 8.27644 -0.028698 -0.047341 0.205688
3.99300 7.31820 3.92499 0.280884 -0.305418 -0.169728
5.91360 6.81532 2.73730 0.407563 0.112627 -0.287643
6.05264 6.97417 5.18332 0.101316 0.079324 0.018654
2.99576 6.83903 5.41644 -0.059485 -0.235166 0.180827
-----------------------------------------------------------------------------------
total drift: -0.002817 0.009387 -0.016543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0648513736 eV
energy without entropy= -90.0776264346 energy(sigma->0) = -90.06910973
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.974 0.005 4.211
3 1.235 2.976 0.005 4.216
4 1.244 2.960 0.010 4.214
5 0.672 0.958 0.307 1.937
6 0.669 0.949 0.302 1.920
7 0.676 0.968 0.304 1.947
8 0.681 0.962 0.209 1.852
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.155 0.001 0.000 0.155
17 0.152 0.001 0.000 0.152
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.085
User time (sec): 158.329
System time (sec): 0.756
Elapsed time (sec): 159.185
Maximum memory used (kb): 891108.
Average memory used (kb): N/A
Minor page faults: 145483
Major page faults: 0
Voluntary context switches: 2377