./iterations/neb0_image07_iter233_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 07:22:22
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 0.476 0.224 0.498- 5 1.64 6 1.64
2 0.593 0.458 0.427- 6 1.64 8 1.64
3 0.311 0.350 0.673- 5 1.64 7 1.65
4 0.352 0.555 0.500- 8 1.64 7 1.66
5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.616 0.298 0.454- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.292 0.511 0.647- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.497 0.590 0.432- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.342 0.100 0.677- 5 1.48
10 0.224 0.198 0.486- 5 1.49
11 0.659 0.233 0.328- 6 1.48
12 0.717 0.286 0.562- 6 1.49
13 0.147 0.549 0.647- 7 1.49
14 0.366 0.579 0.757- 7 1.49
15 0.340 0.927 0.504- 18 0.75
16 0.470 0.635 0.293- 8 1.49
17 0.562 0.695 0.515- 8 1.49
18 0.311 0.873 0.547- 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)
0.475561250 0.224057550 0.498038770
0.593263320 0.457573690 0.427222080
0.311121800 0.349597060 0.672986720
0.352030180 0.554758240 0.499767270
0.335786140 0.214108010 0.583042560
0.615845800 0.297836140 0.454287530
0.291530110 0.510926180 0.647465000
0.496739760 0.590142300 0.431938710
0.342096580 0.100028290 0.676603210
0.223851400 0.198042420 0.486263470
0.658800910 0.233126060 0.328402890
0.717087230 0.285675260 0.562277370
0.147278090 0.548578560 0.646632870
0.365748990 0.579067700 0.757182700
0.340293020 0.926969000 0.504150710
0.470299930 0.634585990 0.292729350
0.561705620 0.694645690 0.515166610
0.311045730 0.872799700 0.546899920
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)
0.47556125 0.22405755 0.49803877
0.59326332 0.45757369 0.42722208
0.31112180 0.34959706 0.67298672
0.35203018 0.55475824 0.49976727
0.33578614 0.21410801 0.58304256
0.61584580 0.29783614 0.45428753
0.29153011 0.51092618 0.64746500
0.49673976 0.59014230 0.43193871
0.34209658 0.10002829 0.67660321
0.22385140 0.19804242 0.48626347
0.65880091 0.23312606 0.32840289
0.71708723 0.28567526 0.56227737
0.14727809 0.54857856 0.64663287
0.36574899 0.57906770 0.75718270
0.34029302 0.92696900 0.50415071
0.47029993 0.63458599 0.29272935
0.56170562 0.69464569 0.51516661
0.31104573 0.87279970 0.54689992
position of ions in cartesian coordinates (Angst):
4.75561250 2.24057550 4.98038770
5.93263320 4.57573690 4.27222080
3.11121800 3.49597060 6.72986720
3.52030180 5.54758240 4.99767270
3.35786140 2.14108010 5.83042560
6.15845800 2.97836140 4.54287530
2.91530110 5.10926180 6.47465000
4.96739760 5.90142300 4.31938710
3.42096580 1.00028290 6.76603210
2.23851400 1.98042420 4.86263470
6.58800910 2.33126060 3.28402890
7.17087230 2.85675260 5.62277370
1.47278090 5.48578560 6.46632870
3.65748990 5.79067700 7.57182700
3.40293020 9.26969000 5.04150710
4.70299930 6.34585990 2.92729350
5.61705620 6.94645690 5.15166610
3.11045730 8.72799700 5.46899920
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3720390E+03 (-0.1432905E+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 = 1100.36850386
-Hartree energ DENC = -2890.63428449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20182376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00145802
eigenvalues EBANDS = -270.62043393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.03896917 eV
energy without entropy = 372.04042719 energy(sigma->0) = 372.03945518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3681863E+03 (-0.3563103E+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 = 1100.36850386
-Hartree energ DENC = -2890.63428449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20182376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00856441
eigenvalues EBANDS = -638.81673360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85269193 eV
energy without entropy = 3.84412752 energy(sigma->0) = 3.84983712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003520E+03 (-0.1000357E+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 = 1100.36850386
-Hartree energ DENC = -2890.63428449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20182376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01555748
eigenvalues EBANDS = -739.17571533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49929673 eV
energy without entropy = -96.51485421 energy(sigma->0) = -96.50448256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4654271E+01 (-0.4641705E+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 = 1100.36850386
-Hartree energ DENC = -2890.63428449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20182376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022736
eigenvalues EBANDS = -743.83465604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15356756 eV
energy without entropy = -101.17379492 energy(sigma->0) = -101.16031001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9331569E-01 (-0.9325379E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6965318 magnetization
Broyden mixing:
rms(total) = 0.22750E+01 rms(broyden)= 0.22741E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -2890.63428449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20182376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01988122
eigenvalues EBANDS = -743.92762559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24688325 eV
energy without entropy = -101.26676447 energy(sigma->0) = -101.25351032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8650698E+01 (-0.3068341E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1289770 magnetization
Broyden mixing:
rms(total) = 0.11909E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -2992.30276185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02505538
PAW double counting = 3165.82989627 -3104.22009606
entropy T*S EENTRO = 0.01968400
eigenvalues EBANDS = -638.95161770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59618491 eV
energy without entropy = -92.61586891 energy(sigma->0) = -92.60274624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8624299E+00 (-0.1741143E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0425383 magnetization
Broyden mixing:
rms(total) = 0.48052E+00 rms(broyden)= 0.48046E+00
rms(prec ) = 0.58390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
1.1154 1.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3018.98521129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21354059
PAW double counting = 4898.50233213 -4837.02129853
entropy T*S EENTRO = 0.01739415
eigenvalues EBANDS = -613.46416708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73375498 eV
energy without entropy = -91.75114913 energy(sigma->0) = -91.73955303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3751657E+00 (-0.5449298E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0625756 magnetization
Broyden mixing:
rms(total) = 0.16122E+00 rms(broyden)= 0.16120E+00
rms(prec ) = 0.22006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1960 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3034.57623542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51082766
PAW double counting = 5681.52974615 -5620.06042776
entropy T*S EENTRO = 0.01531475
eigenvalues EBANDS = -598.78146970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35858926 eV
energy without entropy = -91.37390401 energy(sigma->0) = -91.36369418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8067503E-01 (-0.1310569E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0639699 magnetization
Broyden mixing:
rms(total) = 0.42093E-01 rms(broyden)= 0.42071E-01
rms(prec ) = 0.84870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.4316 1.0952 1.0952 1.6823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3050.27346674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50789462
PAW double counting = 5985.28530298 -5923.87116213
entropy T*S EENTRO = 0.01487732
eigenvalues EBANDS = -583.94501532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27791422 eV
energy without entropy = -91.29279154 energy(sigma->0) = -91.28287333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8789617E-02 (-0.4023653E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0541515 magnetization
Broyden mixing:
rms(total) = 0.28749E-01 rms(broyden)= 0.28738E-01
rms(prec ) = 0.52240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
2.4864 2.4864 0.9540 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3059.90052431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88169396
PAW double counting = 5998.18699309 -5936.78519037
entropy T*S EENTRO = 0.01539540
eigenvalues EBANDS = -574.67114743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26912461 eV
energy without entropy = -91.28452000 energy(sigma->0) = -91.27425641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4327535E-02 (-0.1132062E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0605481 magnetization
Broyden mixing:
rms(total) = 0.13929E-01 rms(broyden)= 0.13921E-01
rms(prec ) = 0.29568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
2.7473 1.8746 1.8746 0.9656 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3061.54195376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80782104
PAW double counting = 5919.83377276 -5858.38803618
entropy T*S EENTRO = 0.01558325
eigenvalues EBANDS = -573.00429431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27345214 eV
energy without entropy = -91.28903540 energy(sigma->0) = -91.27864656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3211683E-02 (-0.2606587E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0601194 magnetization
Broyden mixing:
rms(total) = 0.88832E-02 rms(broyden)= 0.88824E-02
rms(prec ) = 0.18101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7827
3.6098 2.5371 2.0656 1.1467 1.1467 0.9865 0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3064.46233087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90973131
PAW double counting = 5942.11575004 -5880.66922442
entropy T*S EENTRO = 0.01539540
eigenvalues EBANDS = -570.18964033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27666383 eV
energy without entropy = -91.29205923 energy(sigma->0) = -91.28179563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3571261E-02 (-0.1236079E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0594843 magnetization
Broyden mixing:
rms(total) = 0.55310E-02 rms(broyden)= 0.55297E-02
rms(prec ) = 0.99736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
3.7146 2.2911 2.2911 0.9385 1.1864 1.1864 1.2691 1.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.02103688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91303713
PAW double counting = 5933.21924101 -5871.76795344
entropy T*S EENTRO = 0.01543989
eigenvalues EBANDS = -568.64261786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28023509 eV
energy without entropy = -91.29567498 energy(sigma->0) = -91.28538172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.3568524E-02 (-0.1180680E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0594663 magnetization
Broyden mixing:
rms(total) = 0.52764E-02 rms(broyden)= 0.52737E-02
rms(prec ) = 0.78019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
5.0677 2.5452 2.3478 1.1239 1.1239 0.8979 1.0661 1.1847 1.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.56719629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91546707
PAW double counting = 5938.96890867 -5877.51978748
entropy T*S EENTRO = 0.01579485
eigenvalues EBANDS = -568.10064548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28380361 eV
energy without entropy = -91.29959846 energy(sigma->0) = -91.28906856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1047302E-02 (-0.3604872E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0584795 magnetization
Broyden mixing:
rms(total) = 0.39757E-02 rms(broyden)= 0.39747E-02
rms(prec ) = 0.56534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
5.7494 2.7434 2.0419 2.0419 1.1370 1.1370 0.9400 0.9400 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.88026826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92535242
PAW double counting = 5943.77520173 -5882.32868234
entropy T*S EENTRO = 0.01568215
eigenvalues EBANDS = -567.79579166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28485091 eV
energy without entropy = -91.30053306 energy(sigma->0) = -91.29007830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1100820E-02 (-0.2793077E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0587330 magnetization
Broyden mixing:
rms(total) = 0.13864E-02 rms(broyden)= 0.13836E-02
rms(prec ) = 0.24601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9837
6.8205 3.0766 2.5574 2.0124 1.1626 1.1626 1.0920 1.0152 0.9335 0.9940
0.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.82682273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91646148
PAW double counting = 5939.99579614 -5878.54838747
entropy T*S EENTRO = 0.01559397
eigenvalues EBANDS = -567.84224817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28595173 eV
energy without entropy = -91.30154570 energy(sigma->0) = -91.29114972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8238551E-03 (-0.9502809E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0590402 magnetization
Broyden mixing:
rms(total) = 0.12324E-02 rms(broyden)= 0.12320E-02
rms(prec ) = 0.17023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
7.0780 3.3983 2.5214 2.1302 1.6616 1.1556 1.1556 0.9704 0.9704 0.9206
0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.79930798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91413801
PAW double counting = 5939.90955009 -5878.46146955
entropy T*S EENTRO = 0.01558098
eigenvalues EBANDS = -567.86892219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28677559 eV
energy without entropy = -91.30235657 energy(sigma->0) = -91.29196925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2967008E-03 (-0.2296781E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0590893 magnetization
Broyden mixing:
rms(total) = 0.84727E-03 rms(broyden)= 0.84718E-03
rms(prec ) = 0.11052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1007
7.5783 4.3360 2.7284 2.4097 1.8846 1.0135 1.0135 1.1672 1.1672 1.0727
1.0727 0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.75563225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91173479
PAW double counting = 5938.39792261 -5876.94919518
entropy T*S EENTRO = 0.01559223
eigenvalues EBANDS = -567.91114954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28707229 eV
energy without entropy = -91.30266452 energy(sigma->0) = -91.29226970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1323684E-03 (-0.2234389E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0589381 magnetization
Broyden mixing:
rms(total) = 0.26947E-03 rms(broyden)= 0.26877E-03
rms(prec ) = 0.37181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0700
7.6574 4.4677 2.5886 2.5142 1.7990 1.7041 1.0136 1.0136 1.1649 1.1649
1.0265 1.0265 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.75476592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91206495
PAW double counting = 5938.96428942 -5877.51572617
entropy T*S EENTRO = 0.01562143
eigenvalues EBANDS = -567.91234342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28720466 eV
energy without entropy = -91.30282609 energy(sigma->0) = -91.29241180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3552647E-04 (-0.4580359E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0589236 magnetization
Broyden mixing:
rms(total) = 0.25245E-03 rms(broyden)= 0.25239E-03
rms(prec ) = 0.31469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0996
7.9250 4.7565 2.7850 2.5735 2.2324 1.8833 1.0232 1.0232 1.1633 1.1633
1.0905 1.0905 0.8898 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.76156161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91242864
PAW double counting = 5939.49731739 -5878.04898275
entropy T*S EENTRO = 0.01561539
eigenvalues EBANDS = -567.90571230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28724018 eV
energy without entropy = -91.30285557 energy(sigma->0) = -91.29244531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9637282E-05 (-0.1614874E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0589236 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.36850386
-Hartree energ DENC = -3066.76355876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91256112
PAW double counting = 5939.45069972 -5878.00240177
entropy T*S EENTRO = 0.01560950
eigenvalues EBANDS = -567.90381468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28724982 eV
energy without entropy = -91.30285932 energy(sigma->0) = -91.29245299
--------------------------------------------------------------------------------------------------------
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 -79.7294 2 -79.7380 3 -79.7224 4 -79.7626 5 -93.0991
6 -93.1509 7 -93.1858 8 -93.1260 9 -39.6755 10 -39.6189
11 -39.6850 12 -39.6956 13 -39.7262 14 -39.7083 15 -40.5672
16 -39.6935 17 -39.6819 18 -40.5517
E-fermi : -5.7222 XC(G=0): -2.5762 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3703 2.00000
2 -23.8393 2.00000
3 -23.8174 2.00000
4 -23.2804 2.00000
5 -14.2771 2.00000
6 -13.0766 2.00000
7 -13.0523 2.00000
8 -11.0830 2.00000
9 -10.3541 2.00000
10 -9.6463 2.00000
11 -9.3554 2.00000
12 -9.3447 2.00000
13 -9.2021 2.00000
14 -9.0191 2.00000
15 -8.7429 2.00000
16 -8.6710 2.00000
17 -8.1314 2.00000
18 -7.6357 2.00000
19 -7.5620 2.00000
20 -7.2522 2.00000
21 -7.0524 2.00000
22 -6.8944 2.00000
23 -6.2561 2.00105
24 -6.1414 2.01158
25 -5.8807 1.97619
26 0.1771 0.00000
27 0.3631 0.00000
28 0.5369 0.00000
29 0.5985 0.00000
30 0.7620 0.00000
31 1.1845 0.00000
32 1.3906 0.00000
33 1.5130 0.00000
34 1.5648 0.00000
35 1.7883 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3708 2.00000
2 -23.8398 2.00000
3 -23.8179 2.00000
4 -23.2810 2.00000
5 -14.2773 2.00000
6 -13.0769 2.00000
7 -13.0528 2.00000
8 -11.0834 2.00000
9 -10.3526 2.00000
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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
13.688 -16.773 -0.030 -0.021 0.000 0.038 0.027 -0.001
-16.773 20.582 0.039 0.027 -0.001 -0.049 -0.034 0.001
-0.030 0.039 -10.250 0.013 -0.040 12.662 -0.017 0.053
-0.021 0.027 0.013 -10.256 0.061 -0.017 12.670 -0.082
0.000 -0.001 -0.040 0.061 -10.361 0.053 -0.082 12.810
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0.027 -0.034 -0.017 12.670 -0.082 0.023 -15.572 0.110
-0.001 0.001 0.053 -0.082 12.810 -0.071 0.110 -15.759
total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.054 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 319.18786 1179.89780 -398.71923 -82.43187 -148.21950 -680.56125
Hartree 974.76326 1644.16013 447.82821 -59.42781 -93.90306 -442.77079
E(xc) -204.58687 -204.14461 -204.97269 0.02001 -0.18485 -0.60353
Local -1869.21495 -3384.02395 -640.13144 142.26154 234.36029 1100.07978
n-local 14.85871 14.90326 15.66630 -0.56417 0.60566 1.00276
augment 7.45336 6.96131 7.93498 0.06971 0.18375 0.69436
Kinetic 747.57761 733.08799 762.05074 0.06141 7.37673 21.73109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4279574 -1.6250097 -2.8100831 -0.0111696 0.2190234 -0.4275771
in kB -3.8900183 -2.6035537 -4.5022515 -0.0178957 0.3509143 -0.6850544
external PRESSURE = -3.6652745 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
-----------------------------------------------------------------------------------------------
-.389E+02 0.177E+03 0.576E+02 0.391E+02 -.189E+03 -.662E+02 -.597E-01 0.124E+02 0.872E+01 0.234E-03 0.441E-04 -.122E-03
-.182E+03 -.640E+02 0.976E+02 0.196E+03 0.696E+02 -.104E+03 -.144E+02 -.540E+01 0.627E+01 -.249E-03 -.126E-03 0.769E-05
0.957E+02 0.501E+02 -.203E+03 -.963E+02 -.553E+02 0.226E+03 0.523E+00 0.534E+01 -.225E+02 -.146E-03 -.237E-03 0.779E-03
0.131E+03 -.127E+03 0.809E+02 -.148E+03 0.129E+03 -.956E+02 0.169E+02 -.186E+01 0.151E+02 0.303E-03 0.192E-03 -.906E-04
0.103E+03 0.146E+03 -.213E+02 -.106E+03 -.149E+03 0.216E+02 0.253E+01 0.264E+01 -.293E+00 -.892E-04 0.600E-03 0.552E-03
-.165E+03 0.886E+02 0.376E+02 0.168E+03 -.901E+02 -.381E+02 -.326E+01 0.137E+01 0.550E+00 -.133E-03 0.164E-03 -.232E-04
0.103E+03 -.106E+03 -.123E+03 -.104E+03 0.109E+03 0.125E+03 0.918E+00 -.201E+01 -.233E+01 0.147E-03 -.704E-03 0.291E-03
-.575E+02 -.159E+03 0.827E+02 0.577E+02 0.162E+03 -.832E+02 0.210E-01 -.304E+01 0.363E+00 0.190E-04 -.931E-04 0.307E-04
0.675E+01 0.398E+02 -.333E+02 -.656E+01 -.424E+02 0.355E+02 -.124E+00 0.253E+01 -.206E+01 -.256E-04 0.762E-05 0.308E-04
0.438E+02 0.197E+02 0.275E+02 -.461E+02 -.201E+02 -.296E+02 0.238E+01 0.346E+00 0.205E+01 0.177E-04 0.159E-04 0.613E-04
-.270E+02 0.259E+02 0.419E+02 0.280E+02 -.273E+02 -.447E+02 -.919E+00 0.142E+01 0.276E+01 -.964E-05 -.434E-05 -.167E-04
-.441E+02 0.124E+02 -.282E+02 0.463E+02 -.127E+02 0.306E+02 -.218E+01 0.241E+00 -.231E+01 -.242E-04 0.141E-04 -.102E-05
0.492E+02 -.191E+02 -.114E+02 -.522E+02 0.198E+02 0.114E+02 0.307E+01 -.819E+00 0.246E-01 0.429E-04 -.380E-04 0.765E-04
-.105E+02 -.287E+02 -.464E+02 0.121E+02 0.302E+02 0.487E+02 -.157E+01 -.142E+01 -.235E+01 -.247E-04 -.277E-04 0.193E-04
-.670E+00 -.793E+01 0.155E+02 0.267E+01 0.115E+02 -.184E+02 -.198E+01 -.364E+01 0.289E+01 0.250E-04 -.514E-04 0.429E-04
0.257E+01 -.256E+02 0.491E+02 -.312E+01 0.265E+02 -.521E+02 0.583E+00 -.951E+00 0.301E+01 0.216E-04 0.201E-04 -.924E-06
-.283E+02 -.412E+02 -.162E+02 0.298E+02 0.435E+02 0.180E+02 -.137E+01 -.225E+01 -.180E+01 -.644E-04 0.774E-05 -.241E-04
0.168E+02 0.102E+02 -.126E+02 -.188E+02 -.139E+02 0.155E+02 0.198E+01 0.366E+01 -.290E+01 0.654E-04 0.277E-04 -.127E-05
-----------------------------------------------------------------------------------------------
-.307E+01 -.855E+01 -.514E+01 0.782E-13 -.497E-13 0.284E-13 0.303E+01 0.855E+01 0.517E+01 0.109E-03 -.189E-03 0.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75561 2.24058 4.98039 0.119272 -0.005749 0.036589
5.93263 4.57574 4.27222 -0.014105 0.156779 -0.017363
3.11122 3.49597 6.72987 -0.053898 0.134908 -0.050062
3.52030 5.54758 4.99767 -0.363898 -0.160277 0.355880
3.35786 2.14108 5.83043 -0.094424 -0.009262 -0.029286
6.15846 2.97836 4.54288 -0.159203 -0.126450 0.005079
2.91530 5.10926 6.47465 -0.062298 0.159557 0.005119
4.96740 5.90142 4.31939 0.185883 0.071813 -0.180304
3.42097 1.00028 6.76603 0.069312 -0.019404 0.116677
2.23851 1.98042 4.86263 0.012246 -0.017632 -0.052226
6.58801 2.33126 3.28403 0.104765 -0.027738 -0.090599
7.17087 2.85675 5.62277 0.021581 -0.078788 0.053932
1.47278 5.48579 6.46633 0.068729 -0.103871 0.009001
3.65749 5.79068 7.57183 0.003254 0.065463 -0.046157
3.40293 9.26969 5.04151 0.016783 -0.052680 -0.067086
4.70300 6.34586 2.92729 0.032316 0.035469 0.001269
5.61706 6.94646 5.15167 0.134352 0.033350 -0.033330
3.11046 8.72800 5.46900 -0.020667 -0.055488 -0.017133
-----------------------------------------------------------------------------------
total drift: -0.040064 0.002985 0.026909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2872498208 eV
energy without entropy= -91.3028593161 energy(sigma->0) = -91.29245299
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.218
2 1.234 2.982 0.005 4.221
3 1.240 2.967 0.006 4.212
4 1.240 2.967 0.006 4.212
5 0.674 0.961 0.309 1.944
6 0.672 0.958 0.311 1.941
7 0.674 0.955 0.299 1.929
8 0.675 0.963 0.311 1.949
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.74 1.25 26.17
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.274
User time (sec): 154.566
System time (sec): 0.708
Elapsed time (sec): 155.436
Maximum memory used (kb): 882036.
Average memory used (kb): N/A
Minor page faults: 153804
Major page faults: 0
Voluntary context switches: 2277