./iterations/neb0_image09_iter10_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 20:55:25
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.215 0.496- 5 1.63 6 1.65
2 0.563 0.450 0.398- 6 1.64 8 1.66
3 0.327 0.357 0.676- 7 1.64 5 1.67
4 0.367 0.589 0.540- 8 1.65 7 1.66
5 0.336 0.216 0.588- 9 1.48 10 1.48 1 1.63 3 1.67
6 0.604 0.298 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.294 0.517 0.670- 14 1.51 13 1.51 3 1.64 4 1.66
8 0.504 0.597 0.448- 17 1.49 16 1.52 4 1.65 2 1.66
9 0.343 0.106 0.686- 5 1.48
10 0.218 0.206 0.498- 5 1.48
11 0.658 0.226 0.326- 6 1.48
12 0.704 0.305 0.555- 6 1.49
13 0.144 0.531 0.663- 7 1.51
14 0.346 0.572 0.801- 7 1.51
15 0.321 0.888 0.413- 18 0.74
16 0.495 0.676 0.319- 8 1.52
17 0.608 0.665 0.531- 8 1.49
18 0.305 0.859 0.479- 15 0.74
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)
0.471432830 0.215294000 0.496170530
0.562943800 0.450106650 0.398084170
0.326727380 0.356752970 0.676049210
0.367222420 0.588824310 0.539524730
0.336410180 0.215814190 0.587598780
0.604136010 0.297938630 0.444208690
0.294203480 0.516878590 0.670172400
0.504492000 0.597358130 0.448004450
0.343292010 0.105712780 0.685844530
0.218226800 0.206047730 0.498247170
0.658266310 0.226030100 0.326107860
0.703742960 0.305474860 0.555166090
0.143877000 0.531407860 0.662655740
0.345983780 0.571887470 0.800693650
0.321328120 0.887624480 0.413312220
0.495006480 0.675717150 0.318544390
0.607827940 0.664625170 0.531408070
0.304966660 0.859022890 0.479265310
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)
0.47143283 0.21529400 0.49617053
0.56294380 0.45010665 0.39808417
0.32672738 0.35675297 0.67604921
0.36722242 0.58882431 0.53952473
0.33641018 0.21581419 0.58759878
0.60413601 0.29793863 0.44420869
0.29420348 0.51687859 0.67017240
0.50449200 0.59735813 0.44800445
0.34329201 0.10571278 0.68584453
0.21822680 0.20604773 0.49824717
0.65826631 0.22603010 0.32610786
0.70374296 0.30547486 0.55516609
0.14387700 0.53140786 0.66265574
0.34598378 0.57188747 0.80069365
0.32132812 0.88762448 0.41331222
0.49500648 0.67571715 0.31854439
0.60782794 0.66462517 0.53140807
0.30496666 0.85902289 0.47926531
position of ions in cartesian coordinates (Angst):
4.71432830 2.15294000 4.96170530
5.62943800 4.50106650 3.98084170
3.26727380 3.56752970 6.76049210
3.67222420 5.88824310 5.39524730
3.36410180 2.15814190 5.87598780
6.04136010 2.97938630 4.44208690
2.94203480 5.16878590 6.70172400
5.04492000 5.97358130 4.48004450
3.43292010 1.05712780 6.85844530
2.18226800 2.06047730 4.98247170
6.58266310 2.26030100 3.26107860
7.03742960 3.05474860 5.55166090
1.43877000 5.31407860 6.62655740
3.45983780 5.71887470 8.00693650
3.21328120 8.87624480 4.13312220
4.95006480 6.75717150 3.18544390
6.07827940 6.64625170 5.31408070
3.04966660 8.59022890 4.79265310
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3721927E+03 (-0.1427316E+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 = 1050.84299180
-Hartree energ DENC = -2844.82655638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92405497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01959392
eigenvalues EBANDS = -266.49220620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.19269609 eV
energy without entropy = 372.17310217 energy(sigma->0) = 372.18616478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3700095E+03 (-0.3576577E+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 = 1050.84299180
-Hartree energ DENC = -2844.82655638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92405497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00447403
eigenvalues EBANDS = -636.48659980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.18318260 eV
energy without entropy = 2.17870857 energy(sigma->0) = 2.18169126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9885739E+02 (-0.9853167E+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 = 1050.84299180
-Hartree energ DENC = -2844.82655638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92405497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01327038
eigenvalues EBANDS = -735.35278630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67420754 eV
energy without entropy = -96.68747792 energy(sigma->0) = -96.67863100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4369157E+01 (-0.4358843E+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 = 1050.84299180
-Hartree energ DENC = -2844.82655638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92405497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01512899
eigenvalues EBANDS = -739.72380199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04336462 eV
energy without entropy = -101.05849362 energy(sigma->0) = -101.04840762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8553512E-01 (-0.8548408E-01)
number of electron 49.9999963 magnetization
augmentation part 2.6972158 magnetization
Broyden mixing:
rms(total) = 0.22494E+01 rms(broyden)= 0.22485E+01
rms(prec ) = 0.27543E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -2844.82655638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92405497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01494419
eigenvalues EBANDS = -739.80915231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12889974 eV
energy without entropy = -101.14384393 energy(sigma->0) = -101.13388114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8616866E+01 (-0.3084850E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1250753 magnetization
Broyden mixing:
rms(total) = 0.11768E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.13092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
1.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -2945.92109740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73830187
PAW double counting = 3124.21227295 -3062.57812500
entropy T*S EENTRO = 0.01537942
eigenvalues EBANDS = -635.45690859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.51203376 eV
energy without entropy = -92.52741318 energy(sigma->0) = -92.51716023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8519221E+00 (-0.1725311E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0406632 magnetization
Broyden mixing:
rms(total) = 0.47656E+00 rms(broyden)= 0.47650E+00
rms(prec ) = 0.58044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.1136 1.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -2971.30163963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86756391
PAW double counting = 4778.10508800 -4716.57826471
entropy T*S EENTRO = 0.01430303
eigenvalues EBANDS = -611.24530524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66011165 eV
energy without entropy = -91.67441468 energy(sigma->0) = -91.66487933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3717396E+00 (-0.5493892E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0596640 magnetization
Broyden mixing:
rms(total) = 0.16314E+00 rms(broyden)= 0.16313E+00
rms(prec ) = 0.22144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.1889 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -2986.58499683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16178098
PAW double counting = 5517.93078127 -5456.41161109
entropy T*S EENTRO = 0.01329093
eigenvalues EBANDS = -596.87576035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28837208 eV
energy without entropy = -91.30166301 energy(sigma->0) = -91.29280239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7986944E-01 (-0.1297916E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0615230 magnetization
Broyden mixing:
rms(total) = 0.42587E-01 rms(broyden)= 0.42565E-01
rms(prec ) = 0.84682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
2.4073 1.0939 1.0939 1.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3002.12594801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15948059
PAW double counting = 5806.37004758 -5744.90305238
entropy T*S EENTRO = 0.01317768
eigenvalues EBANDS = -582.20035109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20850264 eV
energy without entropy = -91.22168032 energy(sigma->0) = -91.21289520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8205811E-02 (-0.3784099E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0520323 magnetization
Broyden mixing:
rms(total) = 0.28545E-01 rms(broyden)= 0.28533E-01
rms(prec ) = 0.52485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
2.5065 2.5065 0.9640 1.1717 1.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3011.19639064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52083478
PAW double counting = 5821.20795689 -5759.75533876
entropy T*S EENTRO = 0.01337810
eigenvalues EBANDS = -573.46888018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20029683 eV
energy without entropy = -91.21367493 energy(sigma->0) = -91.20475620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4715302E-02 (-0.1314300E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0595955 magnetization
Broyden mixing:
rms(total) = 0.16456E-01 rms(broyden)= 0.16447E-01
rms(prec ) = 0.30798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
2.5711 2.3691 0.9510 1.2123 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3013.11053804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45206393
PAW double counting = 5740.05139525 -5678.55347256
entropy T*S EENTRO = 0.01345128
eigenvalues EBANDS = -571.53605498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20501213 eV
energy without entropy = -91.21846342 energy(sigma->0) = -91.20949589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1836910E-02 (-0.1887700E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0581301 magnetization
Broyden mixing:
rms(total) = 0.10309E-01 rms(broyden)= 0.10308E-01
rms(prec ) = 0.20818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
3.3976 2.3885 2.1541 1.1635 1.1635 0.9198 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3015.29269571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53786302
PAW double counting = 5759.72252461 -5698.22805005
entropy T*S EENTRO = 0.01339271
eigenvalues EBANDS = -569.43802662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20684904 eV
energy without entropy = -91.22024175 energy(sigma->0) = -91.21131328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4660732E-02 (-0.3854806E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0548662 magnetization
Broyden mixing:
rms(total) = 0.77389E-02 rms(broyden)= 0.77320E-02
rms(prec ) = 0.12075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6716
3.6490 2.3209 2.3209 1.1423 1.1423 0.9581 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3017.82137627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58838641
PAW double counting = 5767.99049736 -5706.49319255
entropy T*S EENTRO = 0.01330651
eigenvalues EBANDS = -566.96727423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21150977 eV
energy without entropy = -91.22481629 energy(sigma->0) = -91.21594528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1092046E-02 (-0.5511593E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0561865 magnetization
Broyden mixing:
rms(total) = 0.41711E-02 rms(broyden)= 0.41703E-02
rms(prec ) = 0.77804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
4.3024 2.4238 2.4238 1.1570 1.1570 0.9595 0.9595 1.1378 1.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3017.83621853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57637535
PAW double counting = 5762.55948683 -5701.05927263
entropy T*S EENTRO = 0.01335746
eigenvalues EBANDS = -566.94447330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21260182 eV
energy without entropy = -91.22595929 energy(sigma->0) = -91.21705431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2813325E-02 (-0.9675119E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0567212 magnetization
Broyden mixing:
rms(total) = 0.40760E-02 rms(broyden)= 0.40720E-02
rms(prec ) = 0.60024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
5.6316 2.7273 2.1354 1.6641 1.1264 1.1264 0.9338 0.9338 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3018.16521745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57348122
PAW double counting = 5763.46560689 -5701.96677583
entropy T*S EENTRO = 0.01341480
eigenvalues EBANDS = -566.61406776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21541515 eV
energy without entropy = -91.22882994 energy(sigma->0) = -91.21988674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9329611E-03 (-0.1216921E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0564334 magnetization
Broyden mixing:
rms(total) = 0.27068E-02 rms(broyden)= 0.27066E-02
rms(prec ) = 0.39993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
6.2087 2.7616 2.4026 1.8943 1.1234 1.1234 0.9282 1.0040 1.0040 1.0381
1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3018.24110874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57016351
PAW double counting = 5761.53441115 -5700.03616841
entropy T*S EENTRO = 0.01339628
eigenvalues EBANDS = -566.53518489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21634811 eV
energy without entropy = -91.22974439 energy(sigma->0) = -91.22081353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.9339372E-03 (-0.2061612E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0563683 magnetization
Broyden mixing:
rms(total) = 0.98576E-03 rms(broyden)= 0.98237E-03
rms(prec ) = 0.17051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9671
7.0369 3.2674 2.5334 2.1015 1.0656 1.0656 1.3608 1.1203 1.1203 0.9212
1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3018.29211452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57022881
PAW double counting = 5762.91485782 -5701.41658287
entropy T*S EENTRO = 0.01336739
eigenvalues EBANDS = -566.48518166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21728204 eV
energy without entropy = -91.23064944 energy(sigma->0) = -91.22173784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4933034E-03 (-0.5706016E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0563591 magnetization
Broyden mixing:
rms(total) = 0.13001E-02 rms(broyden)= 0.12999E-02
rms(prec ) = 0.16376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
7.2793 3.7287 2.6141 2.2038 1.6181 1.0240 1.0240 1.0418 1.0418 1.0814
1.0814 0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3018.23960852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56731848
PAW double counting = 5763.03892157 -5701.54044369
entropy T*S EENTRO = 0.01336504
eigenvalues EBANDS = -566.53547122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21777535 eV
energy without entropy = -91.23114039 energy(sigma->0) = -91.22223036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1037344E-03 (-0.5083948E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0563755 magnetization
Broyden mixing:
rms(total) = 0.10004E-02 rms(broyden)= 0.10004E-02
rms(prec ) = 0.12656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0617
7.6638 4.3099 2.5636 2.5636 1.8729 1.0836 1.0836 1.4703 1.1281 1.1281
1.0513 1.0513 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3018.23084766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56672239
PAW double counting = 5762.61453262 -5701.11594639
entropy T*S EENTRO = 0.01336807
eigenvalues EBANDS = -566.54385110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21787908 eV
energy without entropy = -91.23124715 energy(sigma->0) = -91.22233511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.9213154E-04 (-0.3688632E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0562715 magnetization
Broyden mixing:
rms(total) = 0.48788E-03 rms(broyden)= 0.48677E-03
rms(prec ) = 0.62018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9666
7.6738 4.4338 2.5958 2.5958 1.8569 1.0844 1.0844 1.4853 1.1184 1.1184
0.9472 0.9472 1.0381 1.0381 0.4814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3018.22811838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56714272
PAW double counting = 5762.57851998 -5701.08028595
entropy T*S EENTRO = 0.01338320
eigenvalues EBANDS = -566.54675578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21797121 eV
energy without entropy = -91.23135442 energy(sigma->0) = -91.22243228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4751368E-05 (-0.5519899E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0562715 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1050.84299180
-Hartree energ DENC = -3018.22559831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56699658
PAW double counting = 5762.53825070 -5701.03992672
entropy T*S EENTRO = 0.01338086
eigenvalues EBANDS = -566.54922207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21797596 eV
energy without entropy = -91.23135682 energy(sigma->0) = -91.22243625
--------------------------------------------------------------------------------------------------------
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 -79.7279 2 -79.7059 3 -79.6579 4 -79.9029 5 -93.1588
6 -93.1576 7 -93.2543 8 -93.2615 9 -39.7447 10 -39.7282
11 -39.7137 12 -39.6440 13 -39.6211 14 -39.6038 15 -40.5221
16 -39.5926 17 -39.5163 18 -40.5322
E-fermi : -5.6826 XC(G=0): -2.6045 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3074 2.00000
2 -23.8649 2.00000
3 -23.7239 2.00000
4 -23.2558 2.00000
5 -14.2711 2.00000
6 -13.1036 2.00000
7 -12.9992 2.00000
8 -11.0824 2.00000
9 -10.2696 2.00000
10 -9.6525 2.00000
11 -9.4284 2.00000
12 -9.2051 2.00000
13 -9.1467 2.00000
14 -9.0124 2.00000
15 -8.8009 2.00000
16 -8.4371 2.00000
17 -8.1216 2.00000
18 -7.7685 2.00000
19 -7.6126 2.00000
20 -7.1820 2.00000
21 -6.9224 2.00000
22 -6.8810 2.00000
23 -6.1888 2.00202
24 -6.1771 2.00262
25 -5.8456 1.98739
26 0.1776 0.00000
27 0.2856 0.00000
28 0.4768 0.00000
29 0.5739 0.00000
30 0.7120 0.00000
31 1.2657 0.00000
32 1.4418 0.00000
33 1.4842 0.00000
34 1.5620 0.00000
35 1.7822 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3079 2.00000
2 -23.8654 2.00000
3 -23.7244 2.00000
4 -23.2563 2.00000
5 -14.2713 2.00000
6 -13.1041 2.00000
7 -12.9994 2.00000
8 -11.0830 2.00000
9 -10.2678 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.686 -16.770 -0.039 -0.021 0.004 0.049 0.026 -0.005
-16.770 20.578 0.049 0.026 -0.005 -0.062 -0.033 0.006
-0.039 0.049 -10.253 0.014 -0.036 12.666 -0.018 0.049
-0.021 0.026 0.014 -10.263 0.067 -0.018 12.679 -0.090
0.004 -0.005 -0.036 0.067 -10.351 0.049 -0.090 12.797
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0.026 -0.033 -0.018 12.679 -0.090 0.025 -15.584 0.121
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total augmentation occupancy for first ion, spin component: 1
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0.136 0.126 2.263 -0.029 0.071 0.277 -0.019 0.050
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-0.006 -0.002 0.050 -0.091 0.412 0.014 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 74.22369 1224.95757 -248.34039 -80.92417 -68.94602 -737.19661
Hartree 781.67267 1680.23656 556.31204 -56.51458 -42.98584 -473.47724
E(xc) -204.31922 -203.72604 -204.38696 -0.05966 -0.10907 -0.63594
Local -1435.89694 -3465.57269 -892.72812 135.71018 107.18724 1185.45585
n-local 14.71040 13.42516 14.80716 0.15596 0.19117 -0.20780
augment 7.65099 7.07040 7.83020 0.09274 0.07749 0.89250
Kinetic 750.38082 732.79474 753.89958 1.27608 4.26322 26.17322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0445540 -3.2812533 -5.0734392 -0.2634554 -0.3218236 1.0039810
in kB -6.4800927 -5.2571497 -8.1285493 -0.4221022 -0.5156185 1.6085556
external PRESSURE = -6.6219306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.352E+02 0.184E+03 0.563E+02 0.367E+02 -.200E+03 -.648E+02 -.120E+01 0.159E+02 0.829E+01 -.199E-03 -.163E-02 -.397E-03
-.117E+03 -.428E+02 0.165E+03 0.120E+03 0.453E+02 -.184E+03 -.366E+01 -.220E+01 0.195E+02 0.591E-03 -.877E-03 -.538E-04
0.709E+02 0.538E+02 -.185E+03 -.663E+02 -.597E+02 0.203E+03 -.445E+01 0.529E+01 -.185E+02 0.197E-03 -.109E-02 0.127E-02
0.926E+02 -.159E+03 0.192E+02 -.105E+03 0.171E+03 -.257E+02 0.123E+02 -.122E+02 0.641E+01 -.102E-02 0.137E-02 0.326E-03
0.113E+03 0.139E+03 -.292E+02 -.115E+03 -.141E+03 0.292E+02 0.202E+01 0.308E+01 0.443E+00 0.203E-02 0.369E-03 -.736E-03
-.167E+03 0.786E+02 0.395E+02 0.170E+03 -.795E+02 -.394E+02 -.341E+01 0.811E+00 -.477E-01 -.148E-02 -.287E-02 0.120E-02
0.110E+03 -.944E+02 -.123E+03 -.112E+03 0.940E+02 0.126E+03 0.188E+01 0.524E+00 -.326E+01 -.227E-03 -.109E-02 0.986E-03
-.684E+02 -.144E+03 0.622E+02 0.729E+02 0.148E+03 -.625E+02 -.382E+01 -.356E+01 -.142E+00 0.196E-03 0.169E-02 0.905E-04
0.716E+01 0.399E+02 -.338E+02 -.700E+01 -.424E+02 0.361E+02 -.159E+00 0.241E+01 -.218E+01 0.436E-04 -.967E-04 0.104E-04
0.458E+02 0.173E+02 0.243E+02 -.484E+02 -.175E+02 -.263E+02 0.254E+01 0.214E+00 0.192E+01 0.584E-05 -.499E-04 -.417E-04
-.294E+02 0.264E+02 0.387E+02 0.305E+02 -.280E+02 -.413E+02 -.117E+01 0.156E+01 0.256E+01 0.334E-04 -.254E-03 -.899E-04
-.456E+02 0.705E+01 -.280E+02 0.477E+02 -.690E+01 0.303E+02 -.210E+01 -.155E+00 -.233E+01 0.724E-04 -.109E-03 0.172E-03
0.505E+02 -.128E+02 -.953E+01 -.531E+02 0.132E+02 0.925E+01 0.304E+01 -.241E+00 0.102E+00 -.215E-03 -.180E-04 0.142E-03
-.421E+01 -.234E+02 -.481E+02 0.521E+01 0.245E+02 0.504E+02 -.104E+01 -.107E+01 -.269E+01 0.229E-04 0.608E-04 0.232E-03
0.492E+01 -.118E+02 0.286E+02 -.366E+01 0.141E+02 -.338E+02 -.116E+01 -.202E+01 0.470E+01 0.137E-03 0.926E-04 -.202E-04
-.354E+01 -.311E+02 0.421E+02 0.300E+01 0.324E+02 -.442E+02 0.640E-01 -.156E+01 0.261E+01 0.521E-04 0.335E-03 -.212E-03
-.395E+02 -.324E+02 -.187E+02 0.418E+02 0.338E+02 0.206E+02 -.219E+01 -.145E+01 -.173E+01 0.148E-03 0.258E-03 0.124E-03
0.159E+02 -.162E+01 -.125E+02 -.172E+02 -.606E+00 0.176E+02 0.118E+01 0.206E+01 -.469E+01 0.986E-04 0.641E-04 0.982E-04
-----------------------------------------------------------------------------------------------
0.131E+01 -.741E+01 -.109E+02 -.103E-12 0.550E-13 0.000E+00 -.132E+01 0.740E+01 0.109E+02 0.480E-03 -.384E-02 0.310E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71433 2.15294 4.96171 0.294777 -0.009381 -0.185593
5.62944 4.50107 3.98084 -0.360519 0.277430 0.254992
3.26727 3.56753 6.76049 0.157098 -0.631507 -0.364291
3.67222 5.88824 5.39525 -0.093094 -0.233736 -0.098508
3.36410 2.15814 5.87599 -0.158601 0.544121 0.427202
6.04136 2.97939 4.44209 -0.078831 -0.092932 0.081463
2.94203 5.16879 6.70172 -0.234224 0.154551 0.272785
5.04492 5.97358 4.48004 0.651333 0.141274 -0.388555
3.43292 1.05713 6.85845 -0.004519 -0.130064 0.046941
2.18227 2.06048 4.98247 -0.056618 -0.031917 -0.042838
6.58266 2.26030 3.26108 -0.017398 0.037152 0.001307
7.03743 3.05475 5.55166 -0.025943 -0.007770 -0.024620
1.43877 5.31408 6.62656 0.429935 0.177034 -0.183596
3.45984 5.71887 8.00694 -0.038616 0.064703 -0.413753
3.21328 8.87624 4.13312 0.104356 0.231689 -0.445301
4.95006 6.75717 3.18544 -0.480227 -0.253757 0.497660
6.07828 6.64625 5.31408 0.032341 -0.064778 0.129330
3.04967 8.59023 4.79265 -0.121250 -0.172112 0.435374
-----------------------------------------------------------------------------------
total drift: -0.005210 -0.015502 0.020660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2179759648 eV
energy without entropy= -91.2313568247 energy(sigma->0) = -91.22243625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.219
2 1.237 2.965 0.005 4.207
3 1.237 2.967 0.005 4.209
4 1.235 2.962 0.005 4.202
5 0.673 0.955 0.303 1.931
6 0.672 0.954 0.304 1.930
7 0.669 0.940 0.299 1.908
8 0.667 0.937 0.293 1.896
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.160 0.001 0.000 0.161
16 0.148 0.001 0.000 0.149
17 0.153 0.001 0.000 0.153
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.15 15.67 1.22 26.04
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): 156.705
User time (sec): 155.893
System time (sec): 0.812
Elapsed time (sec): 156.921
Maximum memory used (kb): 881492.
Average memory used (kb): N/A
Minor page faults: 141515
Major page faults: 0
Voluntary context switches: 2217