./iterations/neb0_image08_iter251_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 08:13:19
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 0.473 0.223 0.494- 6 1.64 5 1.64
2 0.591 0.455 0.423- 6 1.64 8 1.64
3 0.315 0.350 0.673- 5 1.65 7 1.65
4 0.370 0.572 0.529- 7 1.64 8 1.65
5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.453- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.514 0.666- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.510 0.596 0.447- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.333 0.099 0.665- 5 1.48
10 0.220 0.212 0.478- 5 1.49
11 0.663 0.231 0.328- 6 1.48
12 0.711 0.281 0.564- 6 1.49
13 0.157 0.553 0.658- 7 1.48
14 0.367 0.570 0.786- 7 1.49
15 0.312 0.914 0.475- 18 0.75
16 0.472 0.653 0.314- 8 1.49
17 0.597 0.688 0.526- 8 1.49
18 0.273 0.850 0.475- 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)
0.472751020 0.222793600 0.493753640
0.590649440 0.454853990 0.423152460
0.315043250 0.350462580 0.672816450
0.369856600 0.571930690 0.529017870
0.331779720 0.217725930 0.576877410
0.613631120 0.295149700 0.452706460
0.299810850 0.514259860 0.665820610
0.510319410 0.596011140 0.446658440
0.333030930 0.098591670 0.665161670
0.220459190 0.211707910 0.478296170
0.663122000 0.231417230 0.328331080
0.710687490 0.281049880 0.564451850
0.156819420 0.552862520 0.658114550
0.367033690 0.569516260 0.786480010
0.312085060 0.913842940 0.474562910
0.472041320 0.652647760 0.314235310
0.597477040 0.687864400 0.525823630
0.273488670 0.849829810 0.474797210
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)
0.47275102 0.22279360 0.49375364
0.59064944 0.45485399 0.42315246
0.31504325 0.35046258 0.67281645
0.36985660 0.57193069 0.52901787
0.33177972 0.21772593 0.57687741
0.61363112 0.29514970 0.45270646
0.29981085 0.51425986 0.66582061
0.51031941 0.59601114 0.44665844
0.33303093 0.09859167 0.66516167
0.22045919 0.21170791 0.47829617
0.66312200 0.23141723 0.32833108
0.71068749 0.28104988 0.56445185
0.15681942 0.55286252 0.65811455
0.36703369 0.56951626 0.78648001
0.31208506 0.91384294 0.47456291
0.47204132 0.65264776 0.31423531
0.59747704 0.68786440 0.52582363
0.27348867 0.84982981 0.47479721
position of ions in cartesian coordinates (Angst):
4.72751020 2.22793600 4.93753640
5.90649440 4.54853990 4.23152460
3.15043250 3.50462580 6.72816450
3.69856600 5.71930690 5.29017870
3.31779720 2.17725930 5.76877410
6.13631120 2.95149700 4.52706460
2.99810850 5.14259860 6.65820610
5.10319410 5.96011140 4.46658440
3.33030930 0.98591670 6.65161670
2.20459190 2.11707910 4.78296170
6.63122000 2.31417230 3.28331080
7.10687490 2.81049880 5.64451850
1.56819420 5.52862520 6.58114550
3.67033690 5.69516260 7.86480010
3.12085060 9.13842940 4.74562910
4.72041320 6.52647760 3.14235310
5.97477040 6.87864400 5.25823630
2.73488670 8.49829810 4.74797210
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4065 (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) : 0.3744546E+03 (-0.1428519E+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 = 1078.71750427
-Hartree energ DENC = -2869.29316430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10065413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00512429
eigenvalues EBANDS = -267.80030872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.45462766 eV
energy without entropy = 374.44950337 energy(sigma->0) = 374.45291956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3705589E+03 (-0.3581465E+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 = 1078.71750427
-Hartree energ DENC = -2869.29316430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10065413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00183415
eigenvalues EBANDS = -638.35595064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.89569560 eV
energy without entropy = 3.89386145 energy(sigma->0) = 3.89508421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1006697E+03 (-0.1003474E+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 = 1078.71750427
-Hartree energ DENC = -2869.29316430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10065413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01456031
eigenvalues EBANDS = -739.03840775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77403535 eV
energy without entropy = -96.78859566 energy(sigma->0) = -96.77888879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4514268E+01 (-0.4501812E+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 = 1078.71750427
-Hartree energ DENC = -2869.29316430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10065413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01712263
eigenvalues EBANDS = -743.55523856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28830384 eV
energy without entropy = -101.30542647 energy(sigma->0) = -101.29401138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8710270E-01 (-0.8705275E-01)
number of electron 49.9999998 magnetization
augmentation part 2.7055940 magnetization
Broyden mixing:
rms(total) = 0.22779E+01 rms(broyden)= 0.22770E+01
rms(prec ) = 0.27812E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -2869.29316430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10065413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01680272
eigenvalues EBANDS = -743.64202135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37540653 eV
energy without entropy = -101.39220926 energy(sigma->0) = -101.38100744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8710714E+01 (-0.3103355E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1371164 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11919E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -2971.52711231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95530825
PAW double counting = 3165.57422713 -3103.97636408
entropy T*S EENTRO = 0.01953718
eigenvalues EBANDS = -638.06294378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66469215 eV
energy without entropy = -92.68422933 energy(sigma->0) = -92.67120454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8718049E+00 (-0.1726457E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0507374 magnetization
Broyden mixing:
rms(total) = 0.47999E+00 rms(broyden)= 0.47993E+00
rms(prec ) = 0.58327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.1144 1.4437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -2998.15604170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15395307
PAW double counting = 4895.79643306 -4834.33040955
entropy T*S EENTRO = 0.01680538
eigenvalues EBANDS = -612.62628300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79288728 eV
energy without entropy = -91.80969266 energy(sigma->0) = -91.79848907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3755353E+00 (-0.5407065E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0688882 magnetization
Broyden mixing:
rms(total) = 0.16219E+00 rms(broyden)= 0.16218E+00
rms(prec ) = 0.22057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.1947 1.1132 1.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3013.77584022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46179418
PAW double counting = 5674.06271271 -5612.61041744
entropy T*S EENTRO = 0.01474628
eigenvalues EBANDS = -597.92300295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41735200 eV
energy without entropy = -91.43209827 energy(sigma->0) = -91.42226742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8003737E-01 (-0.1328374E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0718037 magnetization
Broyden mixing:
rms(total) = 0.42012E-01 rms(broyden)= 0.41991E-01
rms(prec ) = 0.84395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
2.4460 1.1009 1.1009 1.6990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3029.38195718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45966877
PAW double counting = 5975.71159176 -5914.31135769
entropy T*S EENTRO = 0.01462384
eigenvalues EBANDS = -583.18253959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33731463 eV
energy without entropy = -91.35193847 energy(sigma->0) = -91.34218924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8065125E-02 (-0.4603288E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0607367 magnetization
Broyden mixing:
rms(total) = 0.30675E-01 rms(broyden)= 0.30663E-01
rms(prec ) = 0.52921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
2.5163 2.5163 0.9555 1.1730 1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3039.38772912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85569983
PAW double counting = 5989.36268420 -5927.97877803
entropy T*S EENTRO = 0.01512571
eigenvalues EBANDS = -573.54890755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32924951 eV
energy without entropy = -91.34437521 energy(sigma->0) = -91.33429141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4958752E-02 (-0.1550570E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0690475 magnetization
Broyden mixing:
rms(total) = 0.16100E-01 rms(broyden)= 0.16091E-01
rms(prec ) = 0.30299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6748
2.8314 1.9872 1.9872 0.9393 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3040.40813794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74600705
PAW double counting = 5902.02435032 -5840.59001829
entropy T*S EENTRO = 0.01510440
eigenvalues EBANDS = -572.47416926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33420826 eV
energy without entropy = -91.34931266 energy(sigma->0) = -91.33924306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2745818E-02 (-0.2849034E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0689778 magnetization
Broyden mixing:
rms(total) = 0.11441E-01 rms(broyden)= 0.11440E-01
rms(prec ) = 0.19381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8150
3.7361 2.4797 2.1915 1.1687 1.1687 0.9312 1.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3043.35643552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85272479
PAW double counting = 5926.79511971 -5865.36080423
entropy T*S EENTRO = 0.01510532
eigenvalues EBANDS = -569.63531961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33695407 eV
energy without entropy = -91.35205940 energy(sigma->0) = -91.34198918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3695319E-02 (-0.2890494E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0648526 magnetization
Broyden mixing:
rms(total) = 0.57663E-02 rms(broyden)= 0.57598E-02
rms(prec ) = 0.96173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
4.2245 2.3753 2.3753 1.3649 0.9633 1.0752 1.1417 1.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.33804290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88854262
PAW double counting = 5933.78595072 -5872.35622701
entropy T*S EENTRO = 0.01521105
eigenvalues EBANDS = -567.68873933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34064939 eV
energy without entropy = -91.35586045 energy(sigma->0) = -91.34571974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3067728E-02 (-0.8614020E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0666353 magnetization
Broyden mixing:
rms(total) = 0.25943E-02 rms(broyden)= 0.25915E-02
rms(prec ) = 0.48801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
5.7208 2.7160 2.3442 1.7341 0.9282 1.0475 1.0475 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.44693010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87001636
PAW double counting = 5930.28437923 -5868.85073029
entropy T*S EENTRO = 0.01524052
eigenvalues EBANDS = -567.56834829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34371712 eV
energy without entropy = -91.35895764 energy(sigma->0) = -91.34879729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1494994E-02 (-0.1766701E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0662470 magnetization
Broyden mixing:
rms(total) = 0.18334E-02 rms(broyden)= 0.18330E-02
rms(prec ) = 0.31792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9489
6.1052 2.7722 2.1406 2.1406 0.9532 0.9532 1.1486 1.1486 1.0634 1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.69308618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87484171
PAW double counting = 5932.43515642 -5871.00412918
entropy T*S EENTRO = 0.01524438
eigenvalues EBANDS = -567.32589474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34521212 eV
energy without entropy = -91.36045650 energy(sigma->0) = -91.35029358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1055593E-02 (-0.1311224E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0665499 magnetization
Broyden mixing:
rms(total) = 0.97710E-03 rms(broyden)= 0.97601E-03
rms(prec ) = 0.17758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0595
6.9584 3.3722 2.5863 1.9820 1.4902 1.1515 1.1515 0.9416 0.9416 1.0394
1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.60645546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86629257
PAW double counting = 5928.81893563 -5867.38628192
entropy T*S EENTRO = 0.01521459
eigenvalues EBANDS = -567.40662858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34626771 eV
energy without entropy = -91.36148230 energy(sigma->0) = -91.35133924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4767342E-03 (-0.4300860E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0664056 magnetization
Broyden mixing:
rms(total) = 0.10043E-02 rms(broyden)= 0.10041E-02
rms(prec ) = 0.13536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0335
7.1302 3.4986 2.5467 2.1844 1.7641 1.1434 1.1434 0.9700 0.9700 0.9218
1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.64465144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86874977
PAW double counting = 5930.52140583 -5869.08937968
entropy T*S EENTRO = 0.01521641
eigenvalues EBANDS = -567.37074080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34674444 eV
energy without entropy = -91.36196086 energy(sigma->0) = -91.35181658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1641377E-03 (-0.1907995E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0663635 magnetization
Broyden mixing:
rms(total) = 0.39444E-03 rms(broyden)= 0.39409E-03
rms(prec ) = 0.56538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1322
7.5294 4.3558 2.6016 2.6016 1.7669 1.1335 1.1335 1.3339 1.1700 1.1700
0.9791 0.9791 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.60745062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86694563
PAW double counting = 5929.24558293 -5867.81326984
entropy T*S EENTRO = 0.01523018
eigenvalues EBANDS = -567.40660233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34690858 eV
energy without entropy = -91.36213876 energy(sigma->0) = -91.35198531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.8834583E-04 (-0.1483165E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0663100 magnetization
Broyden mixing:
rms(total) = 0.41575E-03 rms(broyden)= 0.41552E-03
rms(prec ) = 0.53155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0766
7.6768 4.4578 2.6394 2.4693 1.8473 1.1510 1.1510 1.4685 1.1550 1.1550
0.9466 0.9466 1.0045 1.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.59953889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86682628
PAW double counting = 5929.33983033 -5867.90760207
entropy T*S EENTRO = 0.01523325
eigenvalues EBANDS = -567.41440130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34699693 eV
energy without entropy = -91.36223018 energy(sigma->0) = -91.35207468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1143411E-04 (-0.1695093E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0662684 magnetization
Broyden mixing:
rms(total) = 0.21690E-03 rms(broyden)= 0.21684E-03
rms(prec ) = 0.28961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0962
7.7538 4.6944 2.6159 2.6159 1.9438 1.5290 1.5290 1.2145 1.2145 1.1830
1.1830 0.9477 1.0426 0.9877 0.9877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.61127491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86755275
PAW double counting = 5929.76767144 -5868.33558686
entropy T*S EENTRO = 0.01522835
eigenvalues EBANDS = -567.40325459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34700836 eV
energy without entropy = -91.36223671 energy(sigma->0) = -91.35208448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1592499E-04 (-0.5476797E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0662250 magnetization
Broyden mixing:
rms(total) = 0.30725E-03 rms(broyden)= 0.30700E-03
rms(prec ) = 0.39021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0832
7.9498 5.0224 3.0167 2.6488 1.9601 1.9601 1.2712 1.2712 1.1531 1.1531
1.1238 1.1238 0.9352 0.9352 0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.61451235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86774730
PAW double counting = 5929.60169243 -5868.16966138
entropy T*S EENTRO = 0.01522085
eigenvalues EBANDS = -567.40016659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34702429 eV
energy without entropy = -91.36224514 energy(sigma->0) = -91.35209790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1417472E-05 (-0.1004876E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0662250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71750427
-Hartree energ DENC = -3045.61183284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86757062
PAW double counting = 5929.55746068 -5868.12539180
entropy T*S EENTRO = 0.01522387
eigenvalues EBANDS = -567.40271169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34702570 eV
energy without entropy = -91.36224957 energy(sigma->0) = -91.35210033
--------------------------------------------------------------------------------------------------------
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 -79.7398 2 -79.7291 3 -79.7082 4 -79.7372 5 -93.1361
6 -93.1458 7 -93.1506 8 -93.1717 9 -39.6816 10 -39.6582
11 -39.6841 12 -39.6584 13 -39.7141 14 -39.7134 15 -40.4659
16 -39.6633 17 -39.6611 18 -40.4630
E-fermi : -5.7119 XC(G=0): -2.5990 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3429 2.00000
2 -23.8230 2.00000
3 -23.7978 2.00000
4 -23.2582 2.00000
5 -14.3320 2.00000
6 -13.1284 2.00000
7 -13.0615 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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--------------------------------------------------------------------------------------------------------
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
13.689 -16.774 -0.032 -0.021 -0.000 0.041 0.026 0.000
-16.774 20.583 0.041 0.026 0.000 -0.052 -0.033 -0.000
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total augmentation occupancy for first ion, spin component: 1
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0.115 0.105 2.258 -0.026 0.075 0.272 -0.015 0.051
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0.000 -0.000 0.051 -0.083 0.431 0.015 -0.023 0.083
------------------------ 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 264.65328 1207.21336 -393.15121 -42.15736 -57.03686 -706.58957
Hartree 930.15850 1661.05371 454.39189 -36.23261 -39.82480 -459.49921
E(xc) -204.55688 -204.01440 -204.99115 0.07866 -0.03756 -0.59708
Local -1770.33974 -3425.23366 -654.43428 81.31606 95.22313 1142.87296
n-local 14.75832 13.73591 15.52247 -0.72410 0.16134 0.95998
augment 7.54636 7.03332 8.05150 0.02679 0.03835 0.73198
Kinetic 747.68121 730.04377 764.18181 -2.04864 1.35140 21.61790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5658877 -2.6349382 -2.8959268 0.2588056 -0.1249867 -0.5030552
in kB -4.1110071 -4.2216383 -4.6397882 0.4146525 -0.2002508 -0.8059837
external PRESSURE = -4.3241445 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
-----------------------------------------------------------------------------------------------
-.306E+02 0.178E+03 0.636E+02 0.305E+02 -.191E+03 -.721E+02 0.822E-01 0.132E+02 0.842E+01 0.141E-03 -.130E-03 -.698E-04
-.165E+03 -.537E+02 0.120E+03 0.176E+03 0.572E+02 -.130E+03 -.112E+02 -.348E+01 0.106E+02 0.342E-03 0.264E-03 -.478E-03
0.955E+02 0.585E+02 -.191E+03 -.955E+02 -.646E+02 0.211E+03 -.516E-01 0.612E+01 -.200E+02 -.245E-03 0.133E-03 0.146E-03
0.101E+03 -.147E+03 0.408E+02 -.114E+03 0.154E+03 -.519E+02 0.139E+02 -.679E+01 0.110E+02 -.202E-03 0.290E-03 -.139E-03
0.113E+03 0.141E+03 -.128E+02 -.115E+03 -.144E+03 0.126E+02 0.238E+01 0.252E+01 0.276E+00 -.347E-03 -.342E-03 0.386E-04
-.164E+03 0.885E+02 0.387E+02 0.168E+03 -.902E+02 -.387E+02 -.299E+01 0.175E+01 0.619E-02 0.214E-03 0.127E-02 -.370E-03
0.100E+03 -.972E+02 -.134E+03 -.102E+03 0.992E+02 0.136E+03 0.135E+01 -.206E+01 -.194E+01 0.131E-03 0.589E-03 -.286E-03
-.661E+02 -.156E+03 0.723E+02 0.669E+02 0.159E+03 -.731E+02 -.853E+00 -.309E+01 0.716E+00 0.156E-03 -.940E-03 -.337E-04
0.908E+01 0.412E+02 -.305E+02 -.905E+01 -.438E+02 0.324E+02 -.263E-01 0.259E+01 -.192E+01 -.313E-04 -.799E-04 0.363E-04
0.440E+02 0.161E+02 0.287E+02 -.464E+02 -.163E+02 -.308E+02 0.237E+01 0.139E+00 0.210E+01 -.438E-04 -.173E-04 -.557E-05
-.280E+02 0.254E+02 0.409E+02 0.291E+02 -.268E+02 -.436E+02 -.107E+01 0.138E+01 0.271E+01 0.144E-04 0.379E-04 -.491E-04
-.436E+02 0.132E+02 -.291E+02 0.457E+02 -.135E+02 0.315E+02 -.208E+01 0.301E+00 -.238E+01 0.299E-04 0.555E-04 0.101E-04
0.497E+02 -.190E+02 -.106E+02 -.529E+02 0.198E+02 0.105E+02 0.310E+01 -.848E+00 0.184E+00 0.694E-05 0.245E-04 0.241E-04
-.927E+01 -.244E+02 -.484E+02 0.107E+02 0.256E+02 0.510E+02 -.143E+01 -.117E+01 -.259E+01 0.524E-05 0.532E-04 0.357E-04
-.102E+01 -.148E+02 0.644E+01 0.371E+01 0.192E+02 -.647E+01 -.263E+01 -.435E+01 0.204E-01 0.229E-04 -.252E-04 0.218E-04
0.437E+01 -.278E+02 0.467E+02 -.512E+01 0.290E+02 -.495E+02 0.837E+00 -.121E+01 0.283E+01 0.209E-04 -.237E-04 -.118E-04
-.338E+02 -.378E+02 -.165E+02 0.356E+02 0.397E+02 0.181E+02 -.183E+01 -.193E+01 -.167E+01 -.293E-04 -.276E-04 -.157E-04
0.230E+02 0.844E+01 0.595E+01 -.257E+02 -.129E+02 -.595E+01 0.264E+01 0.437E+01 -.147E-01 0.495E-04 -.113E-05 0.252E-04
-----------------------------------------------------------------------------------------------
-.258E+01 -.747E+01 -.836E+01 0.426E-13 -.995E-13 -.853E-13 0.256E+01 0.743E+01 0.836E+01 0.237E-03 0.113E-02 -.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72751 2.22794 4.93754 -0.018369 -0.099123 -0.027719
5.90649 4.54854 4.23152 -0.011581 0.091840 -0.019423
3.15043 3.50463 6.72816 -0.037445 0.024350 -0.005504
3.69857 5.71931 5.29018 0.094117 0.017375 -0.044731
3.31780 2.17726 5.76877 -0.068235 0.010210 0.079724
6.13631 2.95150 4.52706 0.027329 0.061162 -0.036074
2.99811 5.14260 6.65821 0.001815 -0.054084 0.017190
5.10319 5.96011 4.46658 -0.036549 0.057481 -0.031405
3.33031 0.98592 6.65162 0.004608 -0.008823 0.043690
2.20459 2.11708 4.78296 -0.015515 0.011597 -0.013511
6.63122 2.31417 3.28331 0.017845 -0.012241 -0.035736
7.10687 2.81050 5.64452 0.032861 -0.006191 0.037691
1.56819 5.52863 6.58115 -0.070477 -0.029547 0.052191
3.67034 5.69516 7.86480 -0.000477 0.016649 0.004065
3.12085 9.13843 4.74563 0.064390 0.100324 -0.010088
4.72041 6.52648 3.14235 0.092468 -0.031173 0.071265
5.97477 6.87864 5.25824 -0.011353 -0.039719 -0.070748
2.73489 8.49830 4.74797 -0.065432 -0.110086 -0.010876
-----------------------------------------------------------------------------------
total drift: -0.019804 -0.036125 -0.002015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3470257044 eV
energy without entropy= -91.3622495695 energy(sigma->0) = -91.35210033
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.984 0.005 4.222
2 1.234 2.980 0.005 4.218
3 1.237 2.970 0.005 4.212
4 1.237 2.974 0.005 4.215
5 0.673 0.958 0.308 1.939
6 0.671 0.959 0.312 1.942
7 0.674 0.959 0.306 1.939
8 0.672 0.952 0.305 1.929
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.163
User time (sec): 157.299
System time (sec): 0.864
Elapsed time (sec): 158.390
Maximum memory used (kb): 891076.
Average memory used (kb): N/A
Minor page faults: 163350
Major page faults: 0
Voluntary context switches: 3854