iterations/neb0_image09_iter250_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:10:31
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 0.214 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.406- 8 1.64 6 1.64
3 0.323 0.350 0.675- 5 1.65 7 1.65
4 0.375 0.580 0.542- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.295 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.475 0.673 0.330- 8 1.49
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.466- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472457530 0.214351610 0.494446490
0.570351920 0.450708730 0.406175680
0.322835630 0.349997020 0.674959800
0.375052440 0.580042690 0.542302350
0.333323690 0.214884640 0.581635830
0.606637000 0.295372480 0.445782590
0.300644010 0.513068240 0.672123590
0.511835890 0.596910840 0.452542770
0.334158670 0.097435240 0.672241660
0.219052590 0.210396410 0.486259790
0.658905980 0.228496220 0.324204210
0.706065230 0.294897770 0.556726300
0.155800310 0.544241030 0.659346500
0.358891410 0.567204770 0.797956160
0.315084020 0.915998140 0.433984600
0.475109200 0.672726220 0.330123730
0.615045070 0.667180790 0.534167420
0.278835570 0.858605090 0.466078170
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)
0.47245753 0.21435161 0.49444649
0.57035192 0.45070873 0.40617568
0.32283563 0.34999702 0.67495980
0.37505244 0.58004269 0.54230235
0.33332369 0.21488464 0.58163583
0.60663700 0.29537248 0.44578259
0.30064401 0.51306824 0.67212359
0.51183589 0.59691084 0.45254277
0.33415867 0.09743524 0.67224166
0.21905259 0.21039641 0.48625979
0.65890598 0.22849622 0.32420421
0.70606523 0.29489777 0.55672630
0.15580031 0.54424103 0.65934650
0.35889141 0.56720477 0.79795616
0.31508402 0.91599814 0.43398460
0.47510920 0.67272622 0.33012373
0.61504507 0.66718079 0.53416742
0.27883557 0.85860509 0.46607817
position of ions in cartesian coordinates (Angst):
4.72457530 2.14351610 4.94446490
5.70351920 4.50708730 4.06175680
3.22835630 3.49997020 6.74959800
3.75052440 5.80042690 5.42302350
3.33323690 2.14884640 5.81635830
6.06637000 2.95372480 4.45782590
3.00644010 5.13068240 6.72123590
5.11835890 5.96910840 4.52542770
3.34158670 0.97435240 6.72241660
2.19052590 2.10396410 4.86259790
6.58905980 2.28496220 3.24204210
7.06065230 2.94897770 5.56726300
1.55800310 5.44241030 6.59346500
3.58891410 5.67204770 7.97956160
3.15084020 9.15998140 4.33984600
4.75109200 6.72726220 3.30123730
6.15045070 6.67180790 5.34167420
2.78835570 8.58605090 4.66078170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742288E+03 (-0.1428224E+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 = 1068.65666519
-Hartree energ DENC = -2859.80589394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02036095
eigenvalues EBANDS = -267.42703246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.22882696 eV
energy without entropy = 374.20846601 energy(sigma->0) = 374.22203998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709097E+03 (-0.3582781E+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 = 1068.65666519
-Hartree energ DENC = -2859.80589394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145610
eigenvalues EBANDS = -638.31786459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31908997 eV
energy without entropy = 3.31763388 energy(sigma->0) = 3.31860461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000804E+03 (-0.9975191E+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 = 1068.65666519
-Hartree energ DENC = -2859.80589394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01428214
eigenvalues EBANDS = -738.41108479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76130418 eV
energy without entropy = -96.77558632 energy(sigma->0) = -96.76606490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4522436E+01 (-0.4511937E+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 = 1068.65666519
-Hartree energ DENC = -2859.80589394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01761006
eigenvalues EBANDS = -742.93684843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28373990 eV
energy without entropy = -101.30134996 energy(sigma->0) = -101.28960992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8858072E-01 (-0.8854297E-01)
number of electron 49.9999920 magnetization
augmentation part 2.7032624 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+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 = 1068.65666519
-Hartree energ DENC = -2859.80589394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01726817
eigenvalues EBANDS = -743.02508726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37232062 eV
energy without entropy = -101.38958879 energy(sigma->0) = -101.37807668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690002E+01 (-0.3100084E+01)
number of electron 49.9999929 magnetization
augmentation part 2.1341770 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -2961.93808946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90921151
PAW double counting = 3159.85432514 -3098.25148428
entropy T*S EENTRO = 0.01777681
eigenvalues EBANDS = -637.56587515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68231904 eV
energy without entropy = -92.70009585 energy(sigma->0) = -92.68824464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8707853E+00 (-0.1721208E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0483033 magnetization
Broyden mixing:
rms(total) = 0.47957E+00 rms(broyden)= 0.47950E+00
rms(prec ) = 0.58310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1136 1.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -2988.37579020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09751843
PAW double counting = 4880.52772433 -4819.05148928
entropy T*S EENTRO = 0.01558175
eigenvalues EBANDS = -612.31689517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81153375 eV
energy without entropy = -91.82711550 energy(sigma->0) = -91.81672767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759647E+00 (-0.5418636E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0668535 magnetization
Broyden mixing:
rms(total) = 0.16255E+00 rms(broyden)= 0.16254E+00
rms(prec ) = 0.22125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1950 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3003.97818755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40442606
PAW double counting = 5653.54201093 -5592.07907525
entropy T*S EENTRO = 0.01419028
eigenvalues EBANDS = -597.63074987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43556901 eV
energy without entropy = -91.44975930 energy(sigma->0) = -91.44029911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8078674E-01 (-0.1326850E-01)
number of electron 49.9999932 magnetization
augmentation part 2.0692968 magnetization
Broyden mixing:
rms(total) = 0.42225E-01 rms(broyden)= 0.42204E-01
rms(prec ) = 0.84856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
2.4281 1.0979 1.0979 1.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3019.65463788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40765840
PAW double counting = 5955.70364109 -5894.29335049
entropy T*S EENTRO = 0.01416974
eigenvalues EBANDS = -582.82407954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35478228 eV
energy without entropy = -91.36895202 energy(sigma->0) = -91.35950552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8029836E-02 (-0.4431348E-02)
number of electron 49.9999932 magnetization
augmentation part 2.0585638 magnetization
Broyden mixing:
rms(total) = 0.30102E-01 rms(broyden)= 0.30090E-01
rms(prec ) = 0.52911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
2.4718 2.4718 0.9460 1.1589 1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3029.42577426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79221949
PAW double counting = 5968.27263342 -5906.87780923
entropy T*S EENTRO = 0.01454652
eigenvalues EBANDS = -573.41438478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34675244 eV
energy without entropy = -91.36129896 energy(sigma->0) = -91.35160128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4359548E-02 (-0.1204970E-02)
number of electron 49.9999932 magnetization
augmentation part 2.0655401 magnetization
Broyden mixing:
rms(total) = 0.13213E-01 rms(broyden)= 0.13205E-01
rms(prec ) = 0.29165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
2.7960 1.9244 1.9244 0.9492 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3030.66250955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70616364
PAW double counting = 5892.24631836 -5830.80574407
entropy T*S EENTRO = 0.01448425
eigenvalues EBANDS = -572.14164102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35111199 eV
energy without entropy = -91.36559624 energy(sigma->0) = -91.35594007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3201579E-02 (-0.2808783E-03)
number of electron 49.9999932 magnetization
augmentation part 2.0660658 magnetization
Broyden mixing:
rms(total) = 0.10717E-01 rms(broyden)= 0.10716E-01
rms(prec ) = 0.18955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
3.5511 2.5340 2.0247 1.1484 1.1484 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3033.65918635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80329177
PAW double counting = 5906.85001882 -5845.40605419
entropy T*S EENTRO = 0.01445407
eigenvalues EBANDS = -569.24865408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35431357 eV
energy without entropy = -91.36876763 energy(sigma->0) = -91.35913159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3500579E-02 (-0.1313772E-03)
number of electron 49.9999932 magnetization
augmentation part 2.0639873 magnetization
Broyden mixing:
rms(total) = 0.42623E-02 rms(broyden)= 0.42598E-02
rms(prec ) = 0.87948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8505
4.3035 2.5387 2.1620 1.4676 0.9482 1.0519 1.1659 1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.23569017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81705686
PAW double counting = 5906.17557437 -5844.73214590
entropy T*S EENTRO = 0.01450407
eigenvalues EBANDS = -567.68892976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35781415 eV
energy without entropy = -91.37231822 energy(sigma->0) = -91.36264884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3401868E-02 (-0.7142639E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0633553 magnetization
Broyden mixing:
rms(total) = 0.35894E-02 rms(broyden)= 0.35868E-02
rms(prec ) = 0.57325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
5.3839 2.6587 2.2656 1.4548 0.9259 1.1018 1.1018 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.88088265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82344265
PAW double counting = 5912.25425843 -5850.81244192
entropy T*S EENTRO = 0.01454312
eigenvalues EBANDS = -567.05195202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36121602 eV
energy without entropy = -91.37575913 energy(sigma->0) = -91.36606372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1139461E-02 (-0.1238542E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0630063 magnetization
Broyden mixing:
rms(total) = 0.32675E-02 rms(broyden)= 0.32672E-02
rms(prec ) = 0.47128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9579
6.0721 2.7731 2.3431 1.8979 0.9599 0.9599 1.1104 1.1104 1.1762 1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3036.02398808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82635407
PAW double counting = 5913.08190798 -5851.64100267
entropy T*S EENTRO = 0.01452524
eigenvalues EBANDS = -566.91196841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36235548 eV
energy without entropy = -91.37688071 energy(sigma->0) = -91.36719722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1458291E-02 (-0.3236214E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0641026 magnetization
Broyden mixing:
rms(total) = 0.16789E-02 rms(broyden)= 0.16764E-02
rms(prec ) = 0.24669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0198
6.9202 3.2323 2.5391 2.0053 1.1562 1.1562 1.2479 0.9532 0.9532 1.0273
1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.90903768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81395096
PAW double counting = 5907.20242798 -5845.75891613
entropy T*S EENTRO = 0.01450017
eigenvalues EBANDS = -567.01855545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36381377 eV
energy without entropy = -91.37831394 energy(sigma->0) = -91.36864716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4065052E-03 (-0.5165523E-05)
number of electron 49.9999932 magnetization
augmentation part 2.0641671 magnetization
Broyden mixing:
rms(total) = 0.12655E-02 rms(broyden)= 0.12653E-02
rms(prec ) = 0.16558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0331
7.0562 3.5122 2.6154 2.2955 1.6715 1.0713 1.0713 0.9181 0.9727 0.9727
1.1201 1.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.91283507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81354192
PAW double counting = 5907.93617341 -5846.49308974
entropy T*S EENTRO = 0.01451195
eigenvalues EBANDS = -567.01433913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36422027 eV
energy without entropy = -91.37873222 energy(sigma->0) = -91.36905759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2632903E-03 (-0.4598284E-05)
number of electron 49.9999932 magnetization
augmentation part 2.0640077 magnetization
Broyden mixing:
rms(total) = 0.87558E-03 rms(broyden)= 0.87507E-03
rms(prec ) = 0.10754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0537
7.3849 4.1800 2.6229 2.4344 1.7828 0.9769 0.9769 1.1648 1.1648 1.0844
1.0844 0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.88694499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81241483
PAW double counting = 5907.85167287 -5846.40864531
entropy T*S EENTRO = 0.01451834
eigenvalues EBANDS = -567.03931570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36448356 eV
energy without entropy = -91.37900190 energy(sigma->0) = -91.36932301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5674044E-04 (-0.6895602E-06)
number of electron 49.9999932 magnetization
augmentation part 2.0638584 magnetization
Broyden mixing:
rms(total) = 0.47000E-03 rms(broyden)= 0.46987E-03
rms(prec ) = 0.61800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0433
7.6096 4.3747 2.7162 2.4005 1.8859 1.0540 1.0540 1.1825 1.1825 1.1204
1.1204 0.9783 0.9783 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.89817822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81338532
PAW double counting = 5908.86386320 -5847.42123503
entropy T*S EENTRO = 0.01451806
eigenvalues EBANDS = -567.02871003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36454030 eV
energy without entropy = -91.37905837 energy(sigma->0) = -91.36937966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3100875E-04 (-0.6576605E-06)
number of electron 49.9999932 magnetization
augmentation part 2.0637905 magnetization
Broyden mixing:
rms(total) = 0.18294E-03 rms(broyden)= 0.18247E-03
rms(prec ) = 0.25998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0512
7.8296 4.6235 2.6831 2.6831 1.8327 1.8327 1.0396 1.0396 1.1309 1.1309
1.0942 1.0942 0.9266 0.9266 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.90233150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81384713
PAW double counting = 5908.89878625 -5847.45624208
entropy T*S EENTRO = 0.01451374
eigenvalues EBANDS = -567.02496123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36457131 eV
energy without entropy = -91.37908505 energy(sigma->0) = -91.36940923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1718924E-04 (-0.3509031E-06)
number of electron 49.9999932 magnetization
augmentation part 2.0638175 magnetization
Broyden mixing:
rms(total) = 0.25886E-03 rms(broyden)= 0.25880E-03
rms(prec ) = 0.32132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0465
7.9335 4.8272 2.8099 2.7384 2.1893 1.7547 1.0651 1.0651 1.1607 1.1607
1.0639 1.0639 0.9386 0.9386 1.0172 1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.89455779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81341375
PAW double counting = 5908.82804809 -5847.38545603
entropy T*S EENTRO = 0.01451255
eigenvalues EBANDS = -567.03236546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36458850 eV
energy without entropy = -91.37910105 energy(sigma->0) = -91.36942602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3229964E-05 (-0.6421351E-07)
number of electron 49.9999932 magnetization
augmentation part 2.0638175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.65666519
-Hartree energ DENC = -3035.89509348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81345864
PAW double counting = 5908.87115157 -5847.42853892
entropy T*S EENTRO = 0.01451331
eigenvalues EBANDS = -567.03189923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36459173 eV
energy without entropy = -91.37910504 energy(sigma->0) = -91.36942950
--------------------------------------------------------------------------------------------------------
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 -79.7005 2 -79.7275 3 -79.7280 4 -79.7548 5 -93.1353
6 -93.1461 7 -93.1605 8 -93.1606 9 -39.6716 10 -39.6539
11 -39.6989 12 -39.6500 13 -39.6914 14 -39.6888 15 -40.4168
16 -39.6761 17 -39.6623 18 -40.4191
E-fermi : -5.7147 XC(G=0): -2.6024 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3310 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.023 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.248 0.012 -0.037 12.659 -0.016 0.049
-0.019 0.024 0.012 -10.254 0.064 -0.016 12.666 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.049 -0.086 12.795
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0.023 -0.030 -0.016 12.666 -0.086 0.022 -15.566 0.116
-0.003 0.004 0.049 -0.086 12.795 -0.066 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.136 0.064 -0.008 0.055 0.026 -0.003
0.577 0.140 0.126 0.060 -0.007 0.025 0.012 -0.002
0.136 0.126 2.261 -0.029 0.073 0.276 -0.018 0.050
0.064 0.060 -0.029 2.296 -0.124 -0.018 0.289 -0.087
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-0.003 -0.002 0.050 -0.087 0.417 0.014 -0.025 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 129.52228 1238.11172 -298.97945 -38.21409 -36.75559 -731.81263
Hartree 826.20792 1683.90644 525.77984 -33.70944 -23.50761 -472.55429
E(xc) -204.57132 -203.96195 -204.85248 0.05685 -0.08092 -0.65607
Local -1534.37862 -3478.84803 -817.06340 74.26758 57.06967 1178.86928
n-local 14.87024 13.90951 15.37863 -0.47230 0.24552 0.95556
augment 7.63378 6.97573 7.98111 0.00947 0.05170 0.79129
Kinetic 750.26153 729.54169 761.26468 -1.88493 2.97948 24.10150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9211421 -2.8318204 -2.9579985 0.0531487 0.0022543 -0.3053579
in kB -4.6801876 -4.5370784 -4.7392382 0.0851536 0.0036118 -0.4892374
external PRESSURE = -4.6521681 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.576E+02 0.357E+02 -.199E+03 -.652E+02 -.907E+00 0.159E+02 0.760E+01 0.225E-04 0.257E-03 0.283E-03
-.129E+03 -.445E+02 0.158E+03 0.134E+03 0.461E+02 -.175E+03 -.427E+01 -.159E+01 0.172E+02 0.132E-03 0.199E-03 -.392E-03
0.836E+02 0.566E+02 -.187E+03 -.812E+02 -.621E+02 0.206E+03 -.241E+01 0.555E+01 -.189E+02 -.665E-04 -.304E-04 0.543E-03
0.889E+02 -.159E+03 0.177E+02 -.101E+03 0.169E+03 -.261E+02 0.123E+02 -.995E+01 0.828E+01 -.439E-04 0.230E-03 0.515E-04
0.114E+03 0.138E+03 -.184E+02 -.117E+03 -.141E+03 0.183E+02 0.255E+01 0.240E+01 0.131E+00 -.777E-03 0.290E-03 0.799E-03
-.166E+03 0.807E+02 0.415E+02 0.169E+03 -.820E+02 -.414E+02 -.329E+01 0.136E+01 -.711E-01 0.620E-03 0.838E-03 -.367E-03
0.106E+03 -.908E+02 -.132E+03 -.108E+03 0.926E+02 0.134E+03 0.160E+01 -.184E+01 -.206E+01 0.157E-03 -.237E-03 -.257E-04
-.766E+02 -.154E+03 0.605E+02 0.781E+02 0.157E+03 -.611E+02 -.156E+01 -.298E+01 0.610E+00 -.635E-04 -.308E-03 -.350E-04
0.930E+01 0.408E+02 -.313E+02 -.927E+01 -.434E+02 0.333E+02 -.202E-01 0.256E+01 -.197E+01 -.580E-04 -.348E-04 0.674E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.290E+02 0.242E+01 0.108E+00 0.203E+01 -.682E-04 0.255E-05 0.350E-04
-.289E+02 0.255E+02 0.401E+02 0.300E+02 -.270E+02 -.427E+02 -.113E+01 0.146E+01 0.265E+01 0.523E-04 0.110E-04 -.705E-04
-.453E+02 0.935E+01 -.281E+02 0.474E+02 -.936E+01 0.305E+02 -.211E+01 0.192E-01 -.235E+01 0.600E-04 0.434E-04 0.287E-04
0.506E+02 -.169E+02 -.904E+01 -.537E+02 0.175E+02 0.878E+01 0.310E+01 -.673E+00 0.281E+00 0.254E-05 -.103E-04 0.416E-04
-.657E+01 -.234E+02 -.488E+02 0.780E+01 0.246E+02 0.515E+02 -.124E+01 -.115E+01 -.269E+01 0.663E-05 0.651E-05 0.294E-04
-.128E+00 -.131E+02 0.180E+02 0.257E+01 0.169E+02 -.202E+02 -.244E+01 -.384E+01 0.217E+01 0.310E-05 -.539E-04 0.339E-04
0.294E+01 -.318E+02 0.431E+02 -.371E+01 0.334E+02 -.457E+02 0.807E+00 -.164E+01 0.265E+01 0.129E-04 0.106E-04 -.207E-04
-.388E+02 -.331E+02 -.182E+02 0.410E+02 0.345E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.308E-04 -.281E-05 -.126E-05
0.223E+02 0.823E+01 -.186E+01 -.247E+02 -.121E+02 0.402E+01 0.244E+01 0.388E+01 -.215E+01 0.512E-04 0.157E-04 0.135E-04
-----------------------------------------------------------------------------------------------
-.368E+01 -.809E+01 -.117E+02 -.320E-13 0.108E-12 -.213E-13 0.367E+01 0.807E+01 0.117E+02 0.119E-04 0.123E-02 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72458 2.14352 4.94446 -0.002332 -0.025114 -0.012063
5.70352 4.50709 4.06176 0.010919 -0.015014 -0.005442
3.22836 3.49997 6.74960 -0.015123 0.043967 -0.000604
3.75052 5.80043 5.42302 0.059423 0.027589 -0.078552
3.33324 2.14885 5.81636 -0.003328 -0.019279 0.007584
6.06637 2.95372 4.45783 -0.022549 0.008554 0.008407
3.00644 5.13068 6.72124 -0.049233 -0.041374 0.089655
5.11836 5.96911 4.52543 -0.010353 0.055803 -0.005081
3.34159 0.97435 6.72242 0.004415 0.001531 0.025079
2.19053 2.10396 4.86260 -0.013138 0.007469 -0.002285
6.58906 2.28496 3.24204 0.002768 -0.007633 -0.020226
7.06065 2.94898 5.56726 0.018343 0.012917 0.004389
1.55800 5.44241 6.59346 -0.003916 -0.015255 0.018633
3.58891 5.67205 7.97956 -0.009277 -0.004000 -0.018106
3.15084 9.15998 4.33985 0.002985 0.014194 -0.020807
4.75109 6.72726 3.30124 0.044764 -0.030404 0.028651
6.15045 6.67181 5.34167 -0.008916 -0.009144 -0.023621
2.78836 8.58605 4.66078 -0.005452 -0.004807 0.004391
-----------------------------------------------------------------------------------
total drift: -0.016949 -0.017079 0.022080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3645917306 eV
energy without entropy= -91.3791050399 energy(sigma->0) = -91.36942950
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.977 0.005 4.217
5 0.673 0.956 0.306 1.935
6 0.671 0.956 0.307 1.935
7 0.673 0.957 0.307 1.937
8 0.672 0.955 0.306 1.933
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.830
User time (sec): 158.026
System time (sec): 0.804
Elapsed time (sec): 158.994
Maximum memory used (kb): 894380.
Average memory used (kb): N/A
Minor page faults: 122197
Major page faults: 0
Voluntary context switches: 2645