iterations/neb0_image08_iter34_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 2024.09.29 22:03:05
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 0.471 0.219 0.488- 6 1.64 5 1.64
2 0.552 0.457 0.400- 8 1.63 6 1.64
3 0.332 0.357 0.671- 5 1.63 7 1.64
4 0.365 0.588 0.542- 7 1.62 8 1.67
5 0.334 0.222 0.579- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.601 0.306 0.443- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.297 0.518 0.672- 14 1.49 13 1.49 4 1.62 3 1.64
8 0.504 0.605 0.452- 16 1.49 17 1.50 2 1.63 4 1.67
9 0.335 0.107 0.671- 5 1.48
10 0.217 0.222 0.488- 5 1.48
11 0.662 0.238 0.327- 6 1.48
12 0.698 0.319 0.554- 6 1.48
13 0.149 0.533 0.674- 7 1.49
14 0.347 0.570 0.802- 7 1.49
15 0.332 0.837 0.413-
16 0.488 0.679 0.323- 8 1.49
17 0.605 0.673 0.539- 8 1.50
18 0.319 0.824 0.490-
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)
0.470595180 0.218579040 0.488465710
0.552476460 0.457136950 0.400487520
0.331643190 0.357305830 0.671488080
0.365076260 0.587515520 0.542291600
0.334247750 0.222459450 0.579152920
0.601067230 0.306165500 0.442886500
0.297213540 0.517753560 0.672044950
0.503837200 0.604521240 0.451794110
0.335496320 0.107050850 0.671245700
0.217124180 0.221524710 0.488101470
0.661778870 0.237896180 0.327011790
0.698027550 0.318804020 0.554367490
0.149120360 0.532787360 0.673993190
0.346863980 0.569842320 0.802299930
0.332449320 0.837062490 0.413074740
0.488458480 0.678824000 0.323465880
0.605407540 0.673272490 0.538663540
0.319202700 0.824016470 0.490222890
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)
0.47059518 0.21857904 0.48846571
0.55247646 0.45713695 0.40048752
0.33164319 0.35730583 0.67148808
0.36507626 0.58751552 0.54229160
0.33424775 0.22245945 0.57915292
0.60106723 0.30616550 0.44288650
0.29721354 0.51775356 0.67204495
0.50383720 0.60452124 0.45179411
0.33549632 0.10705085 0.67124570
0.21712418 0.22152471 0.48810147
0.66177887 0.23789618 0.32701179
0.69802755 0.31880402 0.55436749
0.14912036 0.53278736 0.67399319
0.34686398 0.56984232 0.80229993
0.33244932 0.83706249 0.41307474
0.48845848 0.67882400 0.32346588
0.60540754 0.67327249 0.53866354
0.31920270 0.82401647 0.49022289
position of ions in cartesian coordinates (Angst):
4.70595180 2.18579040 4.88465710
5.52476460 4.57136950 4.00487520
3.31643190 3.57305830 6.71488080
3.65076260 5.87515520 5.42291600
3.34247750 2.22459450 5.79152920
6.01067230 3.06165500 4.42886500
2.97213540 5.17753560 6.72044950
5.03837200 6.04521240 4.51794110
3.35496320 1.07050850 6.71245700
2.17124180 2.21524710 4.88101470
6.61778870 2.37896180 3.27011790
6.98027550 3.18804020 5.54367490
1.49120360 5.32787360 6.73993190
3.46863980 5.69842320 8.02299930
3.32449320 8.37062490 4.13074740
4.88458480 6.78824000 3.23465880
6.05407540 6.73272490 5.38663540
3.19202700 8.24016470 4.90222890
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
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) : 0.3768431E+03 (-0.1428437E+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 = 1113.28525901
-Hartree energ DENC = -2902.95450979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26812876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00975263
eigenvalues EBANDS = -266.49037596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.84307264 eV
energy without entropy = 376.83332001 energy(sigma->0) = 376.83982176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3730272E+03 (-0.3592102E+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 = 1113.28525901
-Hartree energ DENC = -2902.95450979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26812876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00525842
eigenvalues EBANDS = -639.51306135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81589304 eV
energy without entropy = 3.81063462 energy(sigma->0) = 3.81414023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1002239E+03 (-0.9989573E+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 = 1113.28525901
-Hartree energ DENC = -2902.95450979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26812876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01491926
eigenvalues EBANDS = -739.74666367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.40804844 eV
energy without entropy = -96.42296770 energy(sigma->0) = -96.41302152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4584259E+01 (-0.4573199E+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 = 1113.28525901
-Hartree energ DENC = -2902.95450979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26812876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857366
eigenvalues EBANDS = -744.33457741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99230779 eV
energy without entropy = -101.01088145 energy(sigma->0) = -100.99849901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8967081E-01 (-0.8963596E-01)
number of electron 50.0000119 magnetization
augmentation part 2.7016460 magnetization
Broyden mixing:
rms(total) = 0.22808E+01 rms(broyden)= 0.22799E+01
rms(prec ) = 0.27808E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -2902.95450979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26812876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01822658
eigenvalues EBANDS = -744.42390115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08197860 eV
energy without entropy = -101.10020518 energy(sigma->0) = -101.08805413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8646165E+01 (-0.3070880E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1350900 magnetization
Broyden mixing:
rms(total) = 0.11905E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
1.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3004.98689297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06171744
PAW double counting = 3180.23625401 -3118.63851428
entropy T*S EENTRO = 0.01990101
eigenvalues EBANDS = -639.04868939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.43581397 eV
energy without entropy = -92.45571498 energy(sigma->0) = -92.44244764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8611789E+00 (-0.1663801E+00)
number of electron 50.0000098 magnetization
augmentation part 2.0474275 magnetization
Broyden mixing:
rms(total) = 0.47959E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
1.1180 1.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3032.03926498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24653621
PAW double counting = 4932.59353138 -4871.13342629
entropy T*S EENTRO = 0.01771954
eigenvalues EBANDS = -613.18014115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57463510 eV
energy without entropy = -91.59235464 energy(sigma->0) = -91.58054161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3748686E+00 (-0.5361354E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0670879 magnetization
Broyden mixing:
rms(total) = 0.16194E+00 rms(broyden)= 0.16193E+00
rms(prec ) = 0.22142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1977 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3047.83140703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53537658
PAW double counting = 5719.08372553 -5657.63608312
entropy T*S EENTRO = 0.01619688
eigenvalues EBANDS = -598.28798557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19976653 eV
energy without entropy = -91.21596342 energy(sigma->0) = -91.20516549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8257679E-01 (-0.1297353E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0697511 magnetization
Broyden mixing:
rms(total) = 0.41862E-01 rms(broyden)= 0.41840E-01
rms(prec ) = 0.85955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
2.4260 1.1015 1.1015 1.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3063.61743570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52477789
PAW double counting = 6033.07306355 -5971.67891540
entropy T*S EENTRO = 0.01623354
eigenvalues EBANDS = -583.35532382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11718974 eV
energy without entropy = -91.13342328 energy(sigma->0) = -91.12260092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9148320E-02 (-0.4472252E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0591857 magnetization
Broyden mixing:
rms(total) = 0.30317E-01 rms(broyden)= 0.30305E-01
rms(prec ) = 0.53835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
2.4557 2.4557 0.9447 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3073.45653144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90829429
PAW double counting = 6054.16218830 -5992.78387510
entropy T*S EENTRO = 0.01664824
eigenvalues EBANDS = -573.87517591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10804142 eV
energy without entropy = -91.12468966 energy(sigma->0) = -91.11359083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4303244E-02 (-0.1157439E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0657736 magnetization
Broyden mixing:
rms(total) = 0.13138E-01 rms(broyden)= 0.13130E-01
rms(prec ) = 0.29661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6197
2.7107 2.2753 0.9400 1.4632 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3074.90081315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82698458
PAW double counting = 5974.46294247 -5913.03868919
entropy T*S EENTRO = 0.01656809
eigenvalues EBANDS = -572.39974767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11234466 eV
energy without entropy = -91.12891275 energy(sigma->0) = -91.11786736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2915983E-02 (-0.2505470E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0666364 magnetization
Broyden mixing:
rms(total) = 0.11729E-01 rms(broyden)= 0.11728E-01
rms(prec ) = 0.20688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7520
3.4576 2.5464 1.9472 0.9611 1.0355 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3077.65353530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91177455
PAW double counting = 5985.52385987 -5924.09519997
entropy T*S EENTRO = 0.01654700
eigenvalues EBANDS = -569.73911701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11526065 eV
energy without entropy = -91.13180765 energy(sigma->0) = -91.12077631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4124381E-02 (-0.2027197E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0635651 magnetization
Broyden mixing:
rms(total) = 0.46278E-02 rms(broyden)= 0.46229E-02
rms(prec ) = 0.92492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
4.1169 2.4998 2.1909 0.9532 1.1460 1.1460 1.1417 1.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3079.66488448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94401088
PAW double counting = 5990.35654664 -5928.92954426
entropy T*S EENTRO = 0.01656799
eigenvalues EBANDS = -567.76249199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11938503 eV
energy without entropy = -91.13595302 energy(sigma->0) = -91.12490769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2593625E-02 (-0.3805751E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0638669 magnetization
Broyden mixing:
rms(total) = 0.28706E-02 rms(broyden)= 0.28699E-02
rms(prec ) = 0.56590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9878
5.7404 2.7296 2.4801 1.4762 0.9265 1.1332 1.1332 1.1357 1.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.15005096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94634018
PAW double counting = 5992.61237874 -5931.18431050
entropy T*S EENTRO = 0.01654077
eigenvalues EBANDS = -567.28328709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12197865 eV
energy without entropy = -91.13851942 energy(sigma->0) = -91.12749224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2572502E-02 (-0.2710188E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0635791 magnetization
Broyden mixing:
rms(total) = 0.26770E-02 rms(broyden)= 0.26765E-02
rms(prec ) = 0.38546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
6.0606 2.7364 2.3610 1.7918 1.1535 1.1535 0.9400 0.9400 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.45923670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94891302
PAW double counting = 5994.39726872 -5932.97179522
entropy T*S EENTRO = 0.01652763
eigenvalues EBANDS = -566.97663882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12455115 eV
energy without entropy = -91.14107878 energy(sigma->0) = -91.13006036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8636795E-03 (-0.1126461E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0642741 magnetization
Broyden mixing:
rms(total) = 0.88185E-03 rms(broyden)= 0.88066E-03
rms(prec ) = 0.17873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0683
6.9820 3.3018 2.5188 2.1146 1.1433 1.1433 1.3533 1.1607 1.1607 0.9363
0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.30850910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93660098
PAW double counting = 5988.42526945 -5926.99753183
entropy T*S EENTRO = 0.01651721
eigenvalues EBANDS = -567.11817175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12541483 eV
energy without entropy = -91.14193204 energy(sigma->0) = -91.13092057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.6550267E-03 (-0.6450956E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0644141 magnetization
Broyden mixing:
rms(total) = 0.11741E-02 rms(broyden)= 0.11739E-02
rms(prec ) = 0.15038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0990
7.3207 3.7783 2.4949 2.4949 1.7233 1.1434 1.1434 1.1080 1.1080 0.9053
0.9838 0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.27104733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93402037
PAW double counting = 5988.70790744 -5927.27992091
entropy T*S EENTRO = 0.01650757
eigenvalues EBANDS = -567.15394720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12606986 eV
energy without entropy = -91.14257743 energy(sigma->0) = -91.13157238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1743438E-03 (-0.1669660E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0642855 magnetization
Broyden mixing:
rms(total) = 0.57278E-03 rms(broyden)= 0.57270E-03
rms(prec ) = 0.72838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1486
7.6466 4.4326 2.7245 2.5035 1.8531 1.1432 1.1432 1.1719 1.1719 1.2612
0.9577 0.9577 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.26684350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93454916
PAW double counting = 5989.36389748 -5927.93610445
entropy T*S EENTRO = 0.01651003
eigenvalues EBANDS = -567.15866313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12624420 eV
energy without entropy = -91.14275423 energy(sigma->0) = -91.13174755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5880418E-04 (-0.1260007E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0640456 magnetization
Broyden mixing:
rms(total) = 0.29533E-03 rms(broyden)= 0.29493E-03
rms(prec ) = 0.38873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1169
7.7186 4.5139 2.7124 2.2822 1.8828 1.8828 1.1934 1.1934 1.1652 1.1652
0.9300 0.9300 1.0336 1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.29642482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93662359
PAW double counting = 5990.56767947 -5929.14031943
entropy T*S EENTRO = 0.01651342
eigenvalues EBANDS = -567.13078544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12630301 eV
energy without entropy = -91.14281643 energy(sigma->0) = -91.13180748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1943113E-04 (-0.2667017E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0640564 magnetization
Broyden mixing:
rms(total) = 0.15173E-03 rms(broyden)= 0.15167E-03
rms(prec ) = 0.20016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1424
7.8955 4.8909 2.8028 2.8028 2.2196 1.7887 1.1500 1.1500 1.1881 1.1881
1.1395 1.1395 0.9375 0.9375 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.29268415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93628606
PAW double counting = 5990.46284335 -5929.03545470
entropy T*S EENTRO = 0.01651243
eigenvalues EBANDS = -567.13423564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12632244 eV
energy without entropy = -91.14283487 energy(sigma->0) = -91.13182658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1009404E-04 (-0.2007918E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0640743 magnetization
Broyden mixing:
rms(total) = 0.15855E-03 rms(broyden)= 0.15851E-03
rms(prec ) = 0.19549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0948
7.9662 5.0517 3.1032 2.6658 2.1631 1.8648 1.1498 1.1498 1.1741 1.1741
1.1019 1.1019 0.9280 0.9280 0.9971 0.9971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.28758580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93607981
PAW double counting = 5990.27288840 -5928.84545603
entropy T*S EENTRO = 0.01651212
eigenvalues EBANDS = -567.13918124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12633253 eV
energy without entropy = -91.14284465 energy(sigma->0) = -91.13183657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5744446E-06 (-0.3850277E-07)
number of electron 50.0000098 magnetization
augmentation part 2.0640743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1113.28525901
-Hartree energ DENC = -3080.28684370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93605118
PAW double counting = 5990.18127455 -5928.75382288
entropy T*S EENTRO = 0.01651212
eigenvalues EBANDS = -567.13991458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12633311 eV
energy without entropy = -91.14284523 energy(sigma->0) = -91.13183715
--------------------------------------------------------------------------------------------------------
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 -79.6601 2 -79.7267 3 -79.6546 4 -79.8621 5 -93.0491
6 -93.0911 7 -93.0947 8 -93.2818 9 -39.6699 10 -39.6743
11 -39.7382 12 -39.6567 13 -39.5987 14 -39.5844 15 -40.1945
16 -39.7321 17 -39.6995 18 -40.2207
E-fermi : -5.7435 XC(G=0): -2.5872 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4013 2.00000
2 -23.8742 2.00000
3 -23.8060 2.00000
4 -23.2578 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.755 20.558 0.055 0.028 -0.003 -0.070 -0.035 0.003
-0.043 0.055 -10.241 0.012 -0.038 12.649 -0.016 0.051
-0.022 0.028 0.012 -10.247 0.063 -0.016 12.656 -0.084
0.002 -0.003 -0.038 0.063 -10.338 0.051 -0.084 12.778
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0.028 -0.035 -0.016 12.656 -0.084 0.022 -15.552 0.113
-0.003 0.003 0.051 -0.084 12.778 -0.068 0.113 -15.716
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.154 0.075 -0.009 0.062 0.030 -0.004
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0.154 0.140 2.276 -0.026 0.075 0.282 -0.017 0.052
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-0.004 -0.002 0.052 -0.086 0.413 0.015 -0.024 0.077
------------------------ 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 62.68138 1267.38957 -216.78782 -79.22966 -47.72245 -735.10944
Hartree 779.90417 1714.43515 585.94485 -60.26619 -37.41574 -477.25499
E(xc) -204.73682 -204.14954 -204.82025 -0.09817 -0.05608 -0.58844
Local -1423.34909 -3542.87342 -953.78887 138.16232 83.54479 1189.39071
n-local 15.00950 14.78247 16.06690 0.56376 0.50563 -0.59204
augment 7.65809 7.05078 7.80220 -0.01356 -0.05062 0.80338
Kinetic 752.70493 735.77441 754.29683 0.11325 0.91139 23.97696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5947811 -0.0575289 -3.7531063 -0.7682572 -0.2830772 0.6261437
in kB -4.1572995 -0.0921714 -6.0131419 -1.2308842 -0.4535399 1.0031933
external PRESSURE = -3.4208709 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.196E+03 0.649E+02 0.361E+02 -.214E+03 -.739E+02 -.846E+00 0.175E+02 0.895E+01 0.659E-04 -.100E-03 0.242E-05
-.113E+03 -.406E+02 0.172E+03 0.113E+03 0.409E+02 -.191E+03 0.409E+00 -.474E+00 0.192E+02 0.785E-04 0.880E-04 -.276E-03
0.663E+02 0.601E+02 -.192E+03 -.601E+02 -.648E+02 0.211E+03 -.614E+01 0.468E+01 -.183E+02 -.131E-03 0.197E-05 0.128E-03
0.964E+02 -.158E+03 0.178E+02 -.108E+03 0.169E+03 -.274E+02 0.122E+02 -.101E+02 0.899E+01 0.112E-03 0.143E-03 0.958E-04
0.119E+03 0.145E+03 -.190E+02 -.121E+03 -.146E+03 0.194E+02 0.238E+01 0.168E+01 -.314E+00 -.784E-04 -.887E-04 0.763E-04
-.175E+03 0.753E+02 0.412E+02 0.178E+03 -.762E+02 -.407E+02 -.317E+01 0.101E+01 -.447E+00 -.399E-04 0.377E-03 -.148E-03
0.111E+03 -.886E+02 -.136E+03 -.113E+03 0.890E+02 0.140E+03 0.159E+01 -.874E+00 -.238E+01 0.256E-04 0.870E-04 0.430E-04
-.782E+02 -.156E+03 0.538E+02 0.816E+02 0.158E+03 -.553E+02 -.351E+01 -.202E+01 0.168E+01 0.581E-04 -.300E-03 -.120E-03
0.954E+01 0.414E+02 -.314E+02 -.953E+01 -.441E+02 0.335E+02 -.374E-01 0.253E+01 -.204E+01 -.162E-04 -.337E-04 0.128E-04
0.466E+02 0.161E+02 0.259E+02 -.492E+02 -.162E+02 -.280E+02 0.251E+01 0.236E-01 0.196E+01 -.127E-04 -.107E-04 0.125E-04
-.317E+02 0.254E+02 0.385E+02 0.331E+02 -.269E+02 -.412E+02 -.135E+01 0.153E+01 0.256E+01 0.424E-05 -.305E-05 -.231E-04
-.465E+02 0.606E+01 -.286E+02 0.487E+02 -.583E+01 0.312E+02 -.209E+01 -.275E+00 -.239E+01 0.130E-04 0.156E-04 0.109E-04
0.513E+02 -.129E+02 -.130E+02 -.545E+02 0.133E+02 0.128E+02 0.315E+01 -.287E+00 -.123E+00 -.724E-05 -.264E-05 0.391E-04
-.402E+01 -.228E+02 -.495E+02 0.526E+01 0.240E+02 0.522E+02 -.999E+00 -.107E+01 -.282E+01 -.469E-05 0.138E-04 0.215E-04
0.776E+01 -.173E+02 0.303E+02 -.730E+01 0.180E+02 -.335E+02 -.720E+00 -.737E+00 0.439E+01 0.246E-04 0.137E-04 0.405E-04
-.313E+01 -.315E+02 0.437E+02 0.257E+01 0.331E+02 -.462E+02 0.237E+00 -.154E+01 0.278E+01 0.168E-04 0.406E-05 -.127E-04
-.394E+02 -.322E+02 -.196E+02 0.413E+02 0.335E+02 0.212E+02 -.208E+01 -.144E+01 -.177E+01 -.188E-04 0.316E-05 -.459E-05
0.158E+02 -.162E+02 -.134E+02 -.164E+02 0.158E+02 0.166E+02 0.791E+00 0.765E+00 -.438E+01 0.295E-04 0.205E-04 0.160E-05
-----------------------------------------------------------------------------------------------
-.231E+01 -.110E+02 -.155E+02 0.178E-13 0.178E-14 -.213E-13 0.231E+01 0.110E+02 0.155E+02 0.119E-03 0.229E-03 -.101E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70595 2.18579 4.88466 0.048026 -0.213038 -0.025926
5.52476 4.57137 4.00488 0.232955 -0.129780 -0.024367
3.31643 3.57306 6.71488 0.004897 0.020687 0.164355
3.65076 5.87516 5.42292 0.486964 0.439628 -0.685637
3.34248 2.22459 5.79153 0.019228 -0.101901 0.006164
6.01067 3.06165 4.42887 -0.032046 0.042149 0.051938
2.97214 5.17754 6.72045 -0.414510 -0.390539 0.760497
5.03837 6.04521 4.51794 -0.046903 0.137752 0.103540
3.35496 1.07051 6.71246 -0.020422 -0.170302 0.053013
2.17124 2.21525 4.88101 -0.094672 -0.035270 -0.071904
6.61779 2.37896 3.27012 0.032199 0.004833 -0.168459
6.98028 3.18804 5.54367 0.074984 -0.044108 0.148563
1.49120 5.32787 6.73993 -0.000576 0.135479 -0.325461
3.46864 5.69842 8.02300 0.240870 0.142222 -0.126154
3.32449 8.37062 4.13075 -0.254908 -0.046615 1.232550
4.88458 6.78824 3.23466 -0.325073 0.063126 0.253966
6.05408 6.73272 5.38664 -0.103960 -0.195295 -0.080748
3.19203 8.24016 4.90223 0.152944 0.340971 -1.265932
-----------------------------------------------------------------------------------
total drift: 0.005454 0.007283 -0.022691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1263331082 eV
energy without entropy= -91.1428452274 energy(sigma->0) = -91.13183715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.980 0.005 4.221
2 1.237 2.978 0.005 4.220
3 1.237 2.979 0.005 4.221
4 1.235 2.977 0.005 4.216
5 0.675 0.969 0.314 1.957
6 0.674 0.967 0.311 1.952
7 0.672 0.969 0.318 1.959
8 0.671 0.944 0.298 1.913
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.149 0.001 0.000 0.150
--------------------------------------------------
tot 9.15 15.77 1.26 26.19
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 157.928
User time (sec): 157.172
System time (sec): 0.756
Elapsed time (sec): 158.078
Maximum memory used (kb): 892424.
Average memory used (kb): N/A
Minor page faults: 159844
Major page faults: 0
Voluntary context switches: 2230