iterations/neb0_image09_iter18_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 21:18:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.495- 6 1.64 5 1.65
2 0.560 0.451 0.400- 8 1.64 6 1.65
3 0.328 0.356 0.675- 5 1.63 7 1.65
4 0.367 0.587 0.539- 7 1.65 8 1.68
5 0.336 0.218 0.588- 9 1.49 10 1.50 3 1.63 1 1.65
6 0.604 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.294 0.517 0.670- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.447- 16 1.47 17 1.48 2 1.64 4 1.68
9 0.343 0.105 0.685- 5 1.49
10 0.218 0.207 0.497- 5 1.50
11 0.659 0.227 0.326- 6 1.49
12 0.703 0.306 0.555- 6 1.49
13 0.146 0.532 0.663- 7 1.49
14 0.346 0.572 0.799- 7 1.49
15 0.322 0.885 0.411-
16 0.492 0.674 0.322- 8 1.47
17 0.608 0.665 0.533- 8 1.48
18 0.305 0.856 0.482-
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)
0.472140650 0.215301570 0.495080650
0.560075100 0.451331900 0.399810890
0.327550000 0.355902680 0.674908620
0.366923030 0.587320940 0.538765440
0.335912750 0.217640750 0.588268840
0.603669890 0.298744840 0.444167230
0.294436560 0.517354730 0.670021370
0.507339050 0.599096630 0.446715310
0.342823230 0.104981580 0.685248780
0.217756680 0.206848580 0.497233550
0.658518490 0.226797950 0.326054760
0.703379670 0.306297850 0.555088490
0.145958060 0.532355950 0.662745920
0.345759510 0.572047400 0.799242690
0.322480390 0.884910350 0.411327790
0.491805220 0.674335190 0.321532630
0.608170740 0.664896140 0.532800170
0.305387130 0.856352900 0.482044870
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)
0.47214065 0.21530157 0.49508065
0.56007510 0.45133190 0.39981089
0.32755000 0.35590268 0.67490862
0.36692303 0.58732094 0.53876544
0.33591275 0.21764075 0.58826884
0.60366989 0.29874484 0.44416723
0.29443656 0.51735473 0.67002137
0.50733905 0.59909663 0.44671531
0.34282323 0.10498158 0.68524878
0.21775668 0.20684858 0.49723355
0.65851849 0.22679795 0.32605476
0.70337967 0.30629785 0.55508849
0.14595806 0.53235595 0.66274592
0.34575951 0.57204740 0.79924269
0.32248039 0.88491035 0.41132779
0.49180522 0.67433519 0.32153263
0.60817074 0.66489614 0.53280017
0.30538713 0.85635290 0.48204487
position of ions in cartesian coordinates (Angst):
4.72140650 2.15301570 4.95080650
5.60075100 4.51331900 3.99810890
3.27550000 3.55902680 6.74908620
3.66923030 5.87320940 5.38765440
3.35912750 2.17640750 5.88268840
6.03669890 2.98744840 4.44167230
2.94436560 5.17354730 6.70021370
5.07339050 5.99096630 4.46715310
3.42823230 1.04981580 6.85248780
2.17756680 2.06848580 4.97233550
6.58518490 2.26797950 3.26054760
7.03379670 3.06297850 5.55088490
1.45958060 5.32355950 6.62745920
3.45759510 5.72047400 7.99242690
3.22480390 8.84910350 4.11327790
4.91805220 6.74335190 3.21532630
6.08170740 6.64896140 5.32800170
3.05387130 8.56352900 4.82044870
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
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 : 624
total energy-change (2. order) : 0.3726724E+03 (-0.1427016E+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 = 1060.53295962
-Hartree energ DENC = -2854.45391010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94793100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01729089
eigenvalues EBANDS = -266.09670545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.67238395 eV
energy without entropy = 372.65509306 energy(sigma->0) = 372.66662032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3702980E+03 (-0.3577888E+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 = 1060.53295962
-Hartree energ DENC = -2854.45391010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94793100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00388916
eigenvalues EBANDS = -636.38134364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.37434404 eV
energy without entropy = 2.37045487 energy(sigma->0) = 2.37304765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9891766E+02 (-0.9858823E+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 = 1060.53295962
-Hartree energ DENC = -2854.45391010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94793100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01461807
eigenvalues EBANDS = -735.30972924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54331265 eV
energy without entropy = -96.55793072 energy(sigma->0) = -96.54818534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4509720E+01 (-0.4499313E+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 = 1060.53295962
-Hartree energ DENC = -2854.45391010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94793100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01899422
eigenvalues EBANDS = -739.82382540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05303266 eV
energy without entropy = -101.07202688 energy(sigma->0) = -101.05936407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9004153E-01 (-0.8999458E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6952372 magnetization
Broyden mixing:
rms(total) = 0.22511E+01 rms(broyden)= 0.22502E+01
rms(prec ) = 0.27550E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -2854.45391010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94793100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01865981
eigenvalues EBANDS = -739.91353251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14307419 eV
energy without entropy = -101.16173400 energy(sigma->0) = -101.14929413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8593848E+01 (-0.3086564E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1262428 magnetization
Broyden mixing:
rms(total) = 0.11804E+01 rms(broyden)= 0.11800E+01
rms(prec ) = 0.13121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
1.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -2956.01123508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74937374
PAW double counting = 3133.93888620 -3072.31546938
entropy T*S EENTRO = 0.01830135
eigenvalues EBANDS = -635.09719388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54922623 eV
energy without entropy = -92.56752758 energy(sigma->0) = -92.55532668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8458187E+00 (-0.1686210E+00)
number of electron 49.9999974 magnetization
augmentation part 2.0403791 magnetization
Broyden mixing:
rms(total) = 0.47801E+00 rms(broyden)= 0.47795E+00
rms(prec ) = 0.58227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
1.1161 1.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -2981.78159227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.88053563
PAW double counting = 4809.05688367 -4747.55058379
entropy T*S EENTRO = 0.01587781
eigenvalues EBANDS = -610.49263940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70340753 eV
energy without entropy = -91.71928534 energy(sigma->0) = -91.70870014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3726659E+00 (-0.5508484E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0602497 magnetization
Broyden mixing:
rms(total) = 0.16374E+00 rms(broyden)= 0.16372E+00
rms(prec ) = 0.22334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.1856 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -2997.28203417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16941628
PAW double counting = 5558.17871499 -5496.67933345
entropy T*S EENTRO = 0.01444312
eigenvalues EBANDS = -595.90005919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33074161 eV
energy without entropy = -91.34518472 energy(sigma->0) = -91.33555598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8335290E-01 (-0.1293783E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0611772 magnetization
Broyden mixing:
rms(total) = 0.42464E-01 rms(broyden)= 0.42442E-01
rms(prec ) = 0.85836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.4142 1.0889 1.0889 1.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3013.18910929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17566570
PAW double counting = 5847.48760985 -5786.04420885
entropy T*S EENTRO = 0.01446153
eigenvalues EBANDS = -580.85991847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24738870 eV
energy without entropy = -91.26185024 energy(sigma->0) = -91.25220922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9162209E-02 (-0.3769550E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0521250 magnetization
Broyden mixing:
rms(total) = 0.28360E-01 rms(broyden)= 0.28350E-01
rms(prec ) = 0.52937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
2.4947 2.4947 0.9583 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3022.39504996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53817417
PAW double counting = 5861.93982910 -5800.50778527
entropy T*S EENTRO = 0.01481243
eigenvalues EBANDS = -571.99631779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23822650 eV
energy without entropy = -91.25303893 energy(sigma->0) = -91.24316397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4604966E-02 (-0.1102930E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0586686 magnetization
Broyden mixing:
rms(total) = 0.14909E-01 rms(broyden)= 0.14901E-01
rms(prec ) = 0.30246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
2.6871 2.1448 1.5611 0.9586 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3024.43023275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47429695
PAW double counting = 5780.86003336 -5719.38343533
entropy T*S EENTRO = 0.01475301
eigenvalues EBANDS = -569.94635752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24283146 eV
energy without entropy = -91.25758447 energy(sigma->0) = -91.24774913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2730376E-02 (-0.2204764E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0575005 magnetization
Broyden mixing:
rms(total) = 0.88366E-02 rms(broyden)= 0.88358E-02
rms(prec ) = 0.18841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7577
3.5197 2.4645 2.0661 1.1428 1.1428 0.9430 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3027.10142561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57119723
PAW double counting = 5802.65117009 -5741.17542058
entropy T*S EENTRO = 0.01475631
eigenvalues EBANDS = -567.37395009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24556184 eV
energy without entropy = -91.26031815 energy(sigma->0) = -91.25048061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3894084E-02 (-0.1610641E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0563273 magnetization
Broyden mixing:
rms(total) = 0.54219E-02 rms(broyden)= 0.54192E-02
rms(prec ) = 0.10127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
3.6436 2.4006 2.2088 0.9361 1.1417 1.1417 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3028.91194290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58852249
PAW double counting = 5799.80477564 -5738.32442978
entropy T*S EENTRO = 0.01478266
eigenvalues EBANDS = -565.58927484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24945592 eV
energy without entropy = -91.26423858 energy(sigma->0) = -91.25438347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2956243E-02 (-0.7911134E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0570826 magnetization
Broyden mixing:
rms(total) = 0.42174E-02 rms(broyden)= 0.42157E-02
rms(prec ) = 0.70029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8435
5.0990 2.6483 2.2237 1.3016 0.9483 1.0902 1.0902 1.0950 1.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3029.30448682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58534124
PAW double counting = 5800.01350563 -5738.53319045
entropy T*S EENTRO = 0.01476886
eigenvalues EBANDS = -565.19646144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25241216 eV
energy without entropy = -91.26718102 energy(sigma->0) = -91.25733512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1709905E-02 (-0.3444874E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0561651 magnetization
Broyden mixing:
rms(total) = 0.33197E-02 rms(broyden)= 0.33186E-02
rms(prec ) = 0.49712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8402
5.7023 2.6907 2.3351 1.7135 1.1028 1.1028 0.9526 0.9526 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3029.65687756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59165270
PAW double counting = 5804.45818848 -5742.98077840
entropy T*S EENTRO = 0.01478877
eigenvalues EBANDS = -564.84920687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25412207 eV
energy without entropy = -91.26891084 energy(sigma->0) = -91.25905166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.9762109E-03 (-0.1887928E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0557416 magnetization
Broyden mixing:
rms(total) = 0.20538E-02 rms(broyden)= 0.20525E-02
rms(prec ) = 0.31999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9648
6.7654 3.0138 2.5200 1.8617 1.1804 1.1804 0.9281 1.1058 1.1058 0.9759
0.9759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3029.74432178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59156219
PAW double counting = 5804.28205796 -5742.80489094
entropy T*S EENTRO = 0.01479600
eigenvalues EBANDS = -564.76241253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25509828 eV
energy without entropy = -91.26989428 energy(sigma->0) = -91.26003028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9655270E-03 (-0.1973569E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0565694 magnetization
Broyden mixing:
rms(total) = 0.16870E-02 rms(broyden)= 0.16860E-02
rms(prec ) = 0.22078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
6.9743 3.2504 2.4667 2.1570 1.3981 0.9272 0.9272 1.1333 1.1333 0.9652
0.9652 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3029.59246100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58185845
PAW double counting = 5802.05296685 -5740.57375317
entropy T*S EENTRO = 0.01477750
eigenvalues EBANDS = -564.90756324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25606381 eV
energy without entropy = -91.27084131 energy(sigma->0) = -91.26098964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2166344E-03 (-0.1793451E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0565600 magnetization
Broyden mixing:
rms(total) = 0.11451E-02 rms(broyden)= 0.11450E-02
rms(prec ) = 0.14702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0744
7.5372 4.1022 2.7771 2.4383 1.6783 0.9947 0.9947 1.1878 1.1878 1.1028
1.1028 0.9524 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3029.59167441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58089434
PAW double counting = 5800.70281235 -5739.22369170
entropy T*S EENTRO = 0.01478313
eigenvalues EBANDS = -564.90751496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25628044 eV
energy without entropy = -91.27106357 energy(sigma->0) = -91.26120815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1913945E-03 (-0.6284995E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0561591 magnetization
Broyden mixing:
rms(total) = 0.75028E-03 rms(broyden)= 0.74909E-03
rms(prec ) = 0.97594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.5144 4.2806 2.7012 2.4003 1.8253 1.0112 1.0112 1.1275 1.1275 1.0670
1.0670 0.9602 0.9047 0.5954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3029.61187798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58250486
PAW double counting = 5801.75570647 -5740.27712462
entropy T*S EENTRO = 0.01478935
eigenvalues EBANDS = -564.88858073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25647184 eV
energy without entropy = -91.27126119 energy(sigma->0) = -91.26140162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6206696E-05 (-0.4716426E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0561591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.53295962
-Hartree energ DENC = -3029.59929830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58210122
PAW double counting = 5801.73957098 -5740.26075790
entropy T*S EENTRO = 0.01478605
eigenvalues EBANDS = -564.90099090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25647804 eV
energy without entropy = -91.27126409 energy(sigma->0) = -91.26140673
--------------------------------------------------------------------------------------------------------
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 -79.6208 2 -79.7377 3 -79.7008 4 -79.7029 5 -93.1039
6 -93.1333 7 -93.2077 8 -93.2258 9 -39.6330 10 -39.6104
11 -39.6871 12 -39.6239 13 -39.6911 14 -39.6604 15 -40.2313
16 -39.8803 17 -39.6566 18 -40.2426
E-fermi : -5.7083 XC(G=0): -2.5967 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2665 2.00000
2 -23.8048 2.00000
3 -23.6731 2.00000
4 -23.1894 2.00000
5 -14.2550 2.00000
6 -13.0705 2.00000
7 -12.9693 2.00000
8 -11.0132 2.00000
9 -10.3037 2.00000
10 -9.6224 2.00000
11 -9.3498 2.00000
12 -9.1730 2.00000
13 -9.1191 2.00000
14 -8.9472 2.00000
15 -8.7219 2.00000
16 -8.4898 2.00000
17 -8.1373 2.00000
18 -7.6461 2.00000
19 -7.5637 2.00000
20 -7.1401 2.00000
21 -6.9386 2.00000
22 -6.8082 2.00000
23 -6.2101 2.00222
24 -6.1534 2.00722
25 -5.8697 1.98366
26 0.1942 0.00000
27 0.3203 0.00000
28 0.4928 0.00000
29 0.5885 0.00000
30 0.7253 0.00000
31 1.2878 0.00000
32 1.4213 0.00000
33 1.4935 0.00000
34 1.5103 0.00000
35 1.7817 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2670 2.00000
2 -23.8053 2.00000
3 -23.6736 2.00000
4 -23.1899 2.00000
5 -14.2553 2.00000
6 -13.0707 2.00000
7 -12.9698 2.00000
8 -11.0138 2.00000
9 -10.3020 2.00000
10 -9.6247 2.00000
11 -9.3495 2.00000
12 -9.1742 2.00000
13 -9.1196 2.00000
14 -8.9477 2.00000
15 -8.7218 2.00000
16 -8.4903 2.00000
17 -8.1379 2.00000
18 -7.6468 2.00000
19 -7.5648 2.00000
20 -7.1415 2.00000
21 -6.9398 2.00000
22 -6.8092 2.00000
23 -6.2063 2.00242
24 -6.1532 2.00725
25 -5.8778 2.00253
26 0.2727 0.00000
27 0.3360 0.00000
28 0.5578 0.00000
29 0.6623 0.00000
30 0.7225 0.00000
31 0.9150 0.00000
32 1.4342 0.00000
33 1.4744 0.00000
34 1.6353 0.00000
35 1.7345 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2669 2.00000
2 -23.8052 2.00000
3 -23.6737 2.00000
4 -23.1898 2.00000
5 -14.2547 2.00000
6 -13.0710 2.00000
7 -12.9711 2.00000
8 -11.0123 2.00000
9 -10.2848 2.00000
10 -9.6041 2.00000
11 -9.4111 2.00000
12 -9.2339 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
13.670 -16.748 -0.041 -0.020 0.000 0.052 0.025 -0.000
-16.748 20.550 0.052 0.025 -0.000 -0.066 -0.031 0.001
-0.041 0.052 -10.233 0.014 -0.036 12.638 -0.018 0.049
-0.020 0.025 0.014 -10.242 0.066 -0.018 12.650 -0.088
0.000 -0.000 -0.036 0.066 -10.328 0.049 -0.088 12.766
0.052 -0.066 12.638 -0.018 0.049 -15.527 0.024 -0.066
0.025 -0.031 -0.018 12.650 -0.088 0.024 -15.543 0.118
-0.000 0.001 0.049 -0.088 12.766 -0.066 0.118 -15.698
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.144 0.065 -0.000 0.058 0.027 -0.000
0.574 0.140 0.133 0.064 -0.002 0.027 0.012 -0.000
0.144 0.133 2.263 -0.029 0.073 0.277 -0.019 0.050
0.065 0.064 -0.029 2.301 -0.127 -0.019 0.294 -0.090
-0.000 -0.002 0.073 -0.127 2.455 0.050 -0.090 0.408
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0.027 0.012 -0.019 0.294 -0.090 -0.006 0.044 -0.025
-0.000 -0.000 0.050 -0.090 0.408 0.014 -0.025 0.076
------------------------ 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 68.55144 1241.49885 -249.51946 -81.50680 -63.59474 -731.17579
Hartree 783.59829 1689.07758 556.90411 -58.01386 -43.12336 -474.15992
E(xc) -204.31931 -203.77598 -204.43583 -0.05961 -0.11890 -0.65790
Local -1432.97713 -3490.11833 -892.93417 137.79597 103.10330 1181.33263
n-local 14.32601 14.44770 15.51922 0.18922 0.51287 0.50120
augment 7.68835 6.99615 7.83104 0.06368 0.03678 0.80378
Kinetic 750.99412 732.16935 753.95056 1.06519 3.80628 25.15269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6051662 -2.1716204 -5.1514792 -0.4662054 0.6222285 1.7967016
in kB -7.3782929 -3.4793210 -8.2535831 -0.7469437 0.9969205 2.8786346
external PRESSURE = -6.3703990 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
-----------------------------------------------------------------------------------------------
-.333E+02 0.187E+03 0.563E+02 0.334E+02 -.204E+03 -.643E+02 -.353E+00 0.167E+02 0.814E+01 -.363E-03 -.176E-02 -.132E-02
-.116E+03 -.388E+02 0.165E+03 0.118E+03 0.392E+02 -.184E+03 -.186E+01 -.595E+00 0.184E+02 -.713E-03 -.698E-03 -.571E-03
0.711E+02 0.504E+02 -.187E+03 -.664E+02 -.540E+02 0.206E+03 -.467E+01 0.385E+01 -.185E+02 0.733E-03 -.179E-03 0.368E-04
0.921E+02 -.159E+03 0.216E+02 -.103E+03 0.170E+03 -.300E+02 0.117E+02 -.111E+02 0.806E+01 -.403E-03 0.290E-03 0.762E-04
0.111E+03 0.143E+03 -.256E+02 -.113E+03 -.145E+03 0.260E+02 0.264E+01 0.165E+01 -.677E+00 0.230E-02 -.501E-03 -.165E-02
-.170E+03 0.761E+02 0.417E+02 0.173E+03 -.776E+02 -.412E+02 -.299E+01 0.150E+01 -.479E+00 -.240E-02 -.148E-02 0.665E-03
0.110E+03 -.920E+02 -.125E+03 -.112E+03 0.925E+02 0.128E+03 0.218E+01 -.688E+00 -.314E+01 0.133E-03 0.504E-03 -.645E-04
-.692E+02 -.150E+03 0.575E+02 0.734E+02 0.153E+03 -.585E+02 -.459E+01 -.316E+01 0.177E+01 -.364E-03 0.235E-04 0.134E-03
0.722E+01 0.400E+02 -.333E+02 -.708E+01 -.424E+02 0.353E+02 -.154E+00 0.241E+01 -.208E+01 0.694E-04 -.191E-03 -.664E-04
0.455E+02 0.175E+02 0.245E+02 -.479E+02 -.177E+02 -.263E+02 0.246E+01 0.236E+00 0.191E+01 0.107E-03 -.635E-04 -.842E-04
-.296E+02 0.262E+02 0.387E+02 0.307E+02 -.276E+02 -.412E+02 -.117E+01 0.157E+01 0.253E+01 -.769E-04 -.196E-03 -.133E-03
-.457E+02 0.703E+01 -.279E+02 0.478E+02 -.686E+01 0.302E+02 -.209E+01 -.143E+00 -.233E+01 -.646E-04 -.308E-04 0.164E-03
0.510E+02 -.131E+02 -.981E+01 -.540E+02 0.135E+02 0.952E+01 0.313E+01 -.279E+00 0.112E+00 -.122E-03 0.411E-04 0.101E-03
-.420E+01 -.236E+02 -.484E+02 0.531E+01 0.248E+02 0.510E+02 -.106E+01 -.111E+01 -.275E+01 0.460E-04 0.163E-03 0.112E-03
0.519E+01 -.116E+02 0.281E+02 -.440E+01 0.130E+02 -.315E+02 -.100E+01 -.169E+01 0.421E+01 0.215E-03 0.122E-03 -.494E-04
-.242E+01 -.318E+02 0.431E+02 0.175E+01 0.337E+02 -.461E+02 0.260E+00 -.168E+01 0.285E+01 -.126E-04 0.180E-03 -.155E-03
-.394E+02 -.323E+02 -.195E+02 0.418E+02 0.338E+02 0.215E+02 -.218E+01 -.144E+01 -.186E+01 -.257E-04 0.103E-03 0.133E-03
0.158E+02 -.307E+01 -.122E+02 -.166E+02 0.171E+01 0.155E+02 0.103E+01 0.172E+01 -.420E+01 0.153E-03 0.971E-05 0.222E-03
-----------------------------------------------------------------------------------------------
-.124E+01 -.780E+01 -.120E+02 0.675E-13 0.147E-13 -.728E-13 0.124E+01 0.777E+01 0.120E+02 -.790E-03 -.366E-02 -.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72141 2.15302 4.95081 -0.219414 -0.092837 0.136078
5.60075 4.51332 3.99811 0.083496 -0.252745 0.009585
3.27550 3.55903 6.74909 0.004312 0.263934 0.095442
3.66923 5.87321 5.38765 0.410454 -0.007042 -0.351091
3.35913 2.17641 5.88269 0.140232 -0.286985 -0.248191
6.03670 2.98745 4.44167 -0.026122 -0.007359 0.030765
2.94437 5.17355 6.70021 0.090469 -0.132267 -0.025937
5.07339 5.99097 4.46715 -0.434795 -0.182913 0.770650
3.42823 1.04982 6.85249 -0.006477 0.018214 -0.057809
2.17757 2.06849 4.97234 0.071729 -0.004320 0.065226
6.58518 2.26798 3.26055 -0.024103 0.114079 0.010395
7.03380 3.06298 5.55088 -0.013179 0.029554 -0.039950
1.45958 5.32356 6.62746 0.142244 0.148786 -0.178648
3.45760 5.72047 7.99243 0.049988 0.100355 -0.199190
3.22480 8.84910 4.11328 -0.212069 -0.293354 0.845230
4.91805 6.74335 3.21533 -0.401164 0.182194 -0.130823
6.08171 6.64896 5.32800 0.150011 0.042622 0.125168
3.05387 8.56353 4.82045 0.194387 0.360084 -0.856901
-----------------------------------------------------------------------------------
total drift: -0.001891 -0.025824 0.012721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2564780433 eV
energy without entropy= -91.2712640927 energy(sigma->0) = -91.26140673
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.236 2.975 0.005 4.215
3 1.237 2.975 0.005 4.217
4 1.234 2.955 0.004 4.194
5 0.672 0.955 0.307 1.934
6 0.671 0.955 0.306 1.931
7 0.670 0.945 0.298 1.913
8 0.672 0.947 0.294 1.914
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.153
16 0.154 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.151 0.001 0.000 0.152
--------------------------------------------------
tot 9.15 15.69 1.22 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 151.350
User time (sec): 150.722
System time (sec): 0.628
Elapsed time (sec): 151.503
Maximum memory used (kb): 885240.
Average memory used (kb): N/A
Minor page faults: 89352
Major page faults: 0
Voluntary context switches: 2121