./iterations/neb0_image06_iter266_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:55:10
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 0.246 0.491- 5 1.63 6 1.64
2 0.581 0.487 0.513- 6 1.64 8 1.65
3 0.269 0.354 0.636- 5 1.64 7 1.64
4 0.327 0.578 0.507- 7 1.65 8 1.76
5 0.326 0.219 0.561- 10 1.49 9 1.49 1 1.63 3 1.64
6 0.609 0.332 0.468- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.279 0.517 0.653- 14 1.50 13 1.51 3 1.64 4 1.65
8 0.492 0.614 0.456- 16 1.49 17 1.52 2 1.65 4 1.76
9 0.339 0.115 0.668- 5 1.49
10 0.233 0.180 0.452- 5 1.49
11 0.643 0.332 0.324- 6 1.48
12 0.717 0.279 0.554- 6 1.49
13 0.145 0.556 0.711- 7 1.51
14 0.383 0.567 0.748- 7 1.50
15 0.394 0.798 0.511-
16 0.475 0.622 0.308- 8 1.49
17 0.595 0.723 0.481- 8 1.52
18 0.331 0.756 0.487-
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)
0.471271910 0.245861540 0.491069030
0.580823960 0.487059940 0.513428200
0.269071350 0.353794480 0.635940030
0.327483440 0.578170790 0.507367730
0.326342800 0.219150940 0.561474450
0.608590780 0.331746310 0.467755480
0.278844970 0.517001200 0.653119370
0.492190800 0.613553130 0.456112020
0.339340890 0.114795610 0.667501930
0.233083960 0.179978980 0.452439560
0.643293560 0.331593650 0.323705870
0.717307100 0.278728530 0.554301650
0.144668120 0.556361200 0.710985840
0.382820410 0.567225980 0.748468590
0.394398970 0.797608380 0.511289320
0.474623930 0.621584030 0.308146360
0.595034730 0.722633020 0.481412490
0.330894330 0.755670380 0.486540390
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)
0.47127191 0.24586154 0.49106903
0.58082396 0.48705994 0.51342820
0.26907135 0.35379448 0.63594003
0.32748344 0.57817079 0.50736773
0.32634280 0.21915094 0.56147445
0.60859078 0.33174631 0.46775548
0.27884497 0.51700120 0.65311937
0.49219080 0.61355313 0.45611202
0.33934089 0.11479561 0.66750193
0.23308396 0.17997898 0.45243956
0.64329356 0.33159365 0.32370587
0.71730710 0.27872853 0.55430165
0.14466812 0.55636120 0.71098584
0.38282041 0.56722598 0.74846859
0.39439897 0.79760838 0.51128932
0.47462393 0.62158403 0.30814636
0.59503473 0.72263302 0.48141249
0.33089433 0.75567038 0.48654039
position of ions in cartesian coordinates (Angst):
4.71271910 2.45861540 4.91069030
5.80823960 4.87059940 5.13428200
2.69071350 3.53794480 6.35940030
3.27483440 5.78170790 5.07367730
3.26342800 2.19150940 5.61474450
6.08590780 3.31746310 4.67755480
2.78844970 5.17001200 6.53119370
4.92190800 6.13553130 4.56112020
3.39340890 1.14795610 6.67501930
2.33083960 1.79978980 4.52439560
6.43293560 3.31593650 3.23705870
7.17307100 2.78728530 5.54301650
1.44668120 5.56361200 7.10985840
3.82820410 5.67225980 7.48468590
3.94398970 7.97608380 5.11289320
4.74623930 6.21584030 3.08146360
5.95034730 7.22633020 4.81412490
3.30894330 7.55670380 4.86540390
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3734857E+03 (-0.1431305E+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 = 1170.65771569
-Hartree energ DENC = -2963.95456169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51874906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00330154
eigenvalues EBANDS = -266.46436597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.48565661 eV
energy without entropy = 373.48235507 energy(sigma->0) = 373.48455610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3673252E+03 (-0.3545773E+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 = 1170.65771569
-Hartree energ DENC = -2963.95456169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51874906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00558304
eigenvalues EBANDS = -633.79187412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.16042996 eV
energy without entropy = 6.15484692 energy(sigma->0) = 6.15856895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1010532E+03 (-0.1006450E+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 = 1170.65771569
-Hartree energ DENC = -2963.95456169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51874906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02374488
eigenvalues EBANDS = -734.86319303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.89272711 eV
energy without entropy = -94.91647199 energy(sigma->0) = -94.90064207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4670059E+01 (-0.4655285E+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 = 1170.65771569
-Hartree energ DENC = -2963.95456169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51874906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03321056
eigenvalues EBANDS = -739.54271737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.56278577 eV
energy without entropy = -99.59599633 energy(sigma->0) = -99.57385596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9568229E-01 (-0.9564017E-01)
number of electron 49.9999966 magnetization
augmentation part 2.6809003 magnetization
Broyden mixing:
rms(total) = 0.22330E+01 rms(broyden)= 0.22321E+01
rms(prec ) = 0.27350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -2963.95456169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51874906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03297320
eigenvalues EBANDS = -739.63816230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65846806 eV
energy without entropy = -99.69144126 energy(sigma->0) = -99.66945913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8479221E+01 (-0.3003054E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1116710 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.12969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
1.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3064.87946484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15580577
PAW double counting = 3110.07870932 -3048.41061741
entropy T*S EENTRO = 0.01534821
eigenvalues EBANDS = -635.43189493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17924700 eV
energy without entropy = -91.19459521 energy(sigma->0) = -91.18436307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7961840E+00 (-0.1742337E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0217756 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1226 1.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3090.93235232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19665396
PAW double counting = 4751.43925804 -4689.87232637
entropy T*S EENTRO = 0.01426122
eigenvalues EBANDS = -610.52142439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38306297 eV
energy without entropy = -90.39732419 energy(sigma->0) = -90.38781671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3700113E+00 (-0.5427882E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0450602 magnetization
Broyden mixing:
rms(total) = 0.17045E+00 rms(broyden)= 0.17044E+00
rms(prec ) = 0.23210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.1831 1.1043 1.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3106.12255506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38891420
PAW double counting = 5452.88229793 -5391.30123421
entropy T*S EENTRO = 0.01326114
eigenvalues EBANDS = -596.16660255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01305166 eV
energy without entropy = -90.02631280 energy(sigma->0) = -90.01747204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9187788E-01 (-0.1307841E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0454560 magnetization
Broyden mixing:
rms(total) = 0.43312E-01 rms(broyden)= 0.43292E-01
rms(prec ) = 0.87399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
2.3712 1.0827 1.0827 1.4810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3122.77898106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40365482
PAW double counting = 5750.34220985 -5688.81427453
entropy T*S EENTRO = 0.01322480
eigenvalues EBANDS = -580.37987454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92117378 eV
energy without entropy = -89.93439858 energy(sigma->0) = -89.92558204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9647081E-02 (-0.3465391E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0370618 magnetization
Broyden mixing:
rms(total) = 0.29109E-01 rms(broyden)= 0.29100E-01
rms(prec ) = 0.55849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
2.5087 2.5087 0.9773 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3131.14520745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73157743
PAW double counting = 5766.52717867 -5705.00980710
entropy T*S EENTRO = 0.01333126
eigenvalues EBANDS = -572.32146638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91152670 eV
energy without entropy = -89.92485796 energy(sigma->0) = -89.91597045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4294512E-02 (-0.1380537E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0450237 magnetization
Broyden mixing:
rms(total) = 0.19957E-01 rms(broyden)= 0.19946E-01
rms(prec ) = 0.35181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
2.5805 2.2050 1.0693 1.0693 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3134.13606415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70553338
PAW double counting = 5683.15567850 -5621.59283922
entropy T*S EENTRO = 0.01331682
eigenvalues EBANDS = -569.35431343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91582121 eV
energy without entropy = -89.92913803 energy(sigma->0) = -89.92026015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6569211E-03 (-0.3919900E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0406910 magnetization
Broyden mixing:
rms(total) = 0.10312E-01 rms(broyden)= 0.10308E-01
rms(prec ) = 0.23526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.8732 2.4950 0.9249 1.3149 1.3149 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3136.26361589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80022795
PAW double counting = 5709.42052360 -5647.86767874
entropy T*S EENTRO = 0.01336917
eigenvalues EBANDS = -567.31217110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91647813 eV
energy without entropy = -89.92984730 energy(sigma->0) = -89.92093452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4813217E-02 (-0.3828537E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0409589 magnetization
Broyden mixing:
rms(total) = 0.95021E-02 rms(broyden)= 0.94948E-02
rms(prec ) = 0.15567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
3.2567 2.2422 2.2422 1.1320 1.1320 0.9462 0.9099 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3138.20883056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80940660
PAW double counting = 5699.06335549 -5637.49582900
entropy T*S EENTRO = 0.01340682
eigenvalues EBANDS = -565.39566758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92129135 eV
energy without entropy = -89.93469816 energy(sigma->0) = -89.92576029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1303284E-02 (-0.5054949E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0410069 magnetization
Broyden mixing:
rms(total) = 0.58287E-02 rms(broyden)= 0.58282E-02
rms(prec ) = 0.10252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7332
4.4253 2.6395 2.1695 0.9703 0.9703 1.1152 1.1152 1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3138.96029895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82523966
PAW double counting = 5702.22990587 -5640.66338448
entropy T*S EENTRO = 0.01338320
eigenvalues EBANDS = -564.66030682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92259463 eV
energy without entropy = -89.93597783 energy(sigma->0) = -89.92705570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3291167E-02 (-0.1253188E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0401252 magnetization
Broyden mixing:
rms(total) = 0.40541E-02 rms(broyden)= 0.40478E-02
rms(prec ) = 0.63401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
5.5946 2.7713 2.2014 1.6140 1.0950 1.0950 0.9360 0.9360 1.0357 1.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3139.63983272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83003268
PAW double counting = 5704.58770624 -5643.02365109
entropy T*S EENTRO = 0.01336691
eigenvalues EBANDS = -563.98637470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92588580 eV
energy without entropy = -89.93925271 energy(sigma->0) = -89.93034144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1868529E-02 (-0.2357450E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0400788 magnetization
Broyden mixing:
rms(total) = 0.22157E-02 rms(broyden)= 0.22153E-02
rms(prec ) = 0.34101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
6.2628 2.7711 2.5170 1.8401 1.0660 1.0660 1.0869 1.0869 0.9036 1.0088
1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3139.78070463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82808857
PAW double counting = 5705.43455799 -5643.87065024
entropy T*S EENTRO = 0.01338454
eigenvalues EBANDS = -563.84529744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92775433 eV
energy without entropy = -89.94113887 energy(sigma->0) = -89.93221584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9879958E-03 (-0.2077236E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0403074 magnetization
Broyden mixing:
rms(total) = 0.15504E-02 rms(broyden)= 0.15483E-02
rms(prec ) = 0.22709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9694
7.0284 3.3044 2.5620 2.1074 1.0485 1.0485 1.3999 1.0979 1.0979 0.9380
1.0000 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3139.80207156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82601217
PAW double counting = 5705.38715587 -5643.82313500
entropy T*S EENTRO = 0.01339143
eigenvalues EBANDS = -563.82296212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92874232 eV
energy without entropy = -89.94213375 energy(sigma->0) = -89.93320613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.5165261E-03 (-0.5638359E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0404933 magnetization
Broyden mixing:
rms(total) = 0.10531E-02 rms(broyden)= 0.10529E-02
rms(prec ) = 0.13886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
7.3972 3.8751 2.6654 2.1448 1.6688 1.0561 1.0561 1.0902 1.0902 0.9838
0.9838 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3139.71807667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82096062
PAW double counting = 5703.68473631 -5642.12034484
entropy T*S EENTRO = 0.01338658
eigenvalues EBANDS = -563.90278773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92925885 eV
energy without entropy = -89.94264543 energy(sigma->0) = -89.93372104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1053852E-03 (-0.1842076E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0405101 magnetization
Broyden mixing:
rms(total) = 0.51280E-03 rms(broyden)= 0.51229E-03
rms(prec ) = 0.67391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
7.5290 3.9903 2.6475 2.2286 1.6762 1.0674 1.0674 1.1046 1.1046 1.0931
1.0931 0.9208 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3139.71728010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82101183
PAW double counting = 5703.92638855 -5642.36213611
entropy T*S EENTRO = 0.01338389
eigenvalues EBANDS = -563.90359918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92936424 eV
energy without entropy = -89.94274813 energy(sigma->0) = -89.93382553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.7128383E-04 (-0.9466197E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0404276 magnetization
Broyden mixing:
rms(total) = 0.15806E-03 rms(broyden)= 0.15762E-03
rms(prec ) = 0.26212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
7.8212 4.5200 2.6843 2.6370 1.7643 1.0644 1.0644 1.3831 1.1349 1.1349
1.0735 1.0735 0.9372 0.9372 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3139.71444696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82116484
PAW double counting = 5704.27992411 -5642.71583978
entropy T*S EENTRO = 0.01338388
eigenvalues EBANDS = -563.90648849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92943552 eV
energy without entropy = -89.94281940 energy(sigma->0) = -89.93389681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.3526835E-04 (-0.5016701E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0403945 magnetization
Broyden mixing:
rms(total) = 0.27261E-03 rms(broyden)= 0.27255E-03
rms(prec ) = 0.34706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9764
7.8850 4.6269 2.7070 2.7070 1.8217 1.6313 1.0746 1.0746 1.0974 1.0974
1.1054 1.1054 0.9114 0.9114 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3139.70808987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82103303
PAW double counting = 5704.31926405 -5642.75514635
entropy T*S EENTRO = 0.01338369
eigenvalues EBANDS = -563.91278223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92947079 eV
energy without entropy = -89.94285448 energy(sigma->0) = -89.93393202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7451082E-05 (-0.1141137E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0403945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.65771569
-Hartree energ DENC = -3139.70899915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82109040
PAW double counting = 5704.27783125 -5642.71367024
entropy T*S EENTRO = 0.01338327
eigenvalues EBANDS = -563.91198065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92947824 eV
energy without entropy = -89.94286151 energy(sigma->0) = -89.93393933
--------------------------------------------------------------------------------------------------------
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 -79.7074 2 -79.6787 3 -79.6151 4 -79.5040 5 -93.0862
6 -93.1236 7 -93.1212 8 -93.4828 9 -39.5956 10 -39.5963
11 -39.7662 12 -39.7267 13 -39.6690 14 -39.5234 15 -40.6146
16 -39.6643 17 -39.6928 18 -41.0127
E-fermi : -5.6490 XC(G=0): -2.5620 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2971 2.00000
2 -23.7513 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
13.685 -16.768 -0.027 -0.023 0.003 0.034 0.029 -0.004
-16.768 20.575 0.035 0.029 -0.004 -0.044 -0.037 0.005
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-0.023 0.029 0.012 -10.239 0.049 -0.016 12.647 -0.065
0.003 -0.004 -0.053 0.049 -10.360 0.070 -0.065 12.808
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0.029 -0.037 -0.016 12.647 -0.065 0.022 -15.539 0.087
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total augmentation occupancy for first ion, spin component: 1
3.032 0.586 0.101 0.081 -0.015 0.041 0.033 -0.006
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0.101 0.089 2.283 -0.030 0.111 0.285 -0.018 0.073
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------------------------ 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 560.72428 1237.14063 -627.20938 -2.94732 -65.92373 -532.20089
Hartree 1176.44767 1687.43476 275.83038 -11.75548 -49.85991 -349.11710
E(xc) -204.03025 -203.61840 -204.89341 -0.00500 0.03839 -0.41282
Local -2308.62209 -3484.92013 -242.81821 15.37216 117.29718 867.47052
n-local 15.41724 13.55156 16.00074 1.64060 -1.16871 -0.01929
augment 7.04290 7.11125 7.88071 -0.20896 0.03336 0.44443
Kinetic 738.35506 737.55554 764.28995 -4.06346 -0.64338 14.79053
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1321262 1.7882666 -3.3861698 -1.9674733 -0.2267907 0.9553901
in kB -11.4269310 2.8651202 -5.4252444 -3.1522412 -0.3633589 1.5307043
external PRESSURE = -4.6623517 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
-----------------------------------------------------------------------------------------------
-.506E+02 0.183E+03 0.802E+02 0.519E+02 -.194E+03 -.897E+02 -.106E+01 0.110E+02 0.937E+01 0.101E-03 -.603E-03 -.296E-03
-.196E+03 -.707E+02 -.504E+02 0.208E+03 0.771E+02 0.700E+02 -.126E+02 -.646E+01 -.197E+02 0.577E-03 0.281E-03 0.595E-03
0.162E+03 0.755E+02 -.138E+03 -.176E+03 -.809E+02 0.149E+03 0.136E+02 0.545E+01 -.105E+02 -.571E-03 -.281E-03 0.799E-03
0.143E+03 -.120E+03 0.978E+02 -.157E+03 0.124E+03 -.118E+03 0.156E+02 -.491E+01 0.204E+02 0.268E-03 0.174E-03 0.383E-03
0.904E+02 0.166E+03 -.889E+01 -.920E+02 -.168E+03 0.872E+01 0.143E+01 0.250E+01 0.293E+00 0.162E-03 0.934E-04 0.140E-03
-.172E+03 0.801E+02 0.658E+02 0.175E+03 -.801E+02 -.668E+02 -.237E+01 -.853E-01 0.124E+01 -.248E-03 0.290E-04 0.133E-03
0.929E+02 -.905E+02 -.152E+03 -.916E+02 0.922E+02 0.154E+03 -.122E+01 -.192E+01 -.239E+01 -.224E-03 -.589E-03 0.902E-03
-.532E+02 -.151E+03 0.876E+02 0.594E+02 0.150E+03 -.936E+02 -.683E+01 0.112E+00 0.574E+01 0.864E-03 0.105E-03 -.873E-04
0.423E+01 0.401E+02 -.340E+02 -.395E+01 -.423E+02 0.361E+02 -.265E+00 0.218E+01 -.225E+01 0.762E-06 -.136E-03 0.914E-04
0.365E+02 0.261E+02 0.327E+02 -.385E+02 -.269E+02 -.350E+02 0.198E+01 0.823E+00 0.235E+01 -.336E-04 -.807E-04 -.703E-04
-.261E+02 0.946E+01 0.498E+02 0.269E+02 -.958E+01 -.530E+02 -.752E+00 -.194E-01 0.312E+01 0.447E-04 -.280E-04 -.134E-03
-.441E+02 0.223E+02 -.201E+02 0.464E+02 -.235E+02 0.219E+02 -.233E+01 0.113E+01 -.187E+01 0.789E-04 -.258E-04 0.749E-04
0.427E+02 -.189E+02 -.279E+02 -.451E+02 0.198E+02 0.285E+02 0.268E+01 -.726E+00 -.127E+01 -.800E-04 0.115E-04 0.155E-03
-.166E+02 -.224E+02 -.505E+02 0.187E+02 0.231E+02 0.526E+02 -.212E+01 -.108E+01 -.196E+01 0.538E-04 0.664E-04 0.172E-03
-.104E+02 -.425E+02 -.655E+01 0.128E+02 0.454E+02 0.756E+01 -.331E+01 -.250E+01 -.150E+01 0.948E-04 0.207E-03 0.395E-04
-.245E+01 -.166E+02 0.545E+02 0.201E+01 0.166E+02 -.575E+02 0.350E+00 -.223E+00 0.312E+01 0.805E-04 0.897E-04 -.176E-03
-.346E+02 -.399E+02 0.113E+01 0.359E+02 0.419E+02 -.246E+00 -.215E+01 -.203E+01 -.352E+00 0.633E-05 0.102E-03 -.269E-04
0.297E+02 -.353E+02 0.135E+02 -.326E+02 0.344E+02 -.145E+02 0.378E+01 0.228E+01 0.127E+01 0.173E-04 0.257E-03 -.815E-05
-----------------------------------------------------------------------------------------------
-.442E+01 -.547E+01 -.509E+01 -.121E-12 0.426E-13 -.497E-13 0.440E+01 0.547E+01 0.511E+01 0.119E-02 -.328E-03 0.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71272 2.45862 4.91069 0.223419 -0.230932 -0.125885
5.80824 4.87060 5.13428 0.060732 -0.080451 -0.126307
2.69071 3.53794 6.35940 0.036808 0.042067 0.269142
3.27483 5.78171 5.07368 1.157789 -0.335262 -0.173198
3.26343 2.19151 5.61474 -0.165248 -0.024991 0.130421
6.08591 3.31746 4.67755 -0.080628 -0.045978 0.239229
2.78845 5.17001 6.53119 0.046290 -0.225475 0.347927
4.92191 6.13553 4.56112 -0.619914 -0.284293 -0.278575
3.39341 1.14796 6.67502 0.017324 0.003130 -0.132098
2.33084 1.79979 4.52440 -0.052554 -0.042236 0.065209
6.43294 3.31594 3.23706 0.031271 -0.137533 -0.117026
7.17307 2.78729 5.54302 -0.008446 -0.026197 -0.056928
1.44668 5.56361 7.10986 0.283099 0.114043 -0.596563
3.82820 5.67226 7.48469 -0.012778 -0.328439 0.146183
3.94399 7.97608 5.11289 -0.890916 0.431195 -0.498928
4.74624 6.21584 3.08146 -0.095215 -0.208996 0.048624
5.95035 7.22633 4.81412 -0.811773 -0.008187 0.530596
3.30894 7.55670 4.86540 0.880740 1.388536 0.328179
-----------------------------------------------------------------------------------
total drift: -0.013623 0.000870 0.017108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9294782388 eV
energy without entropy= -89.9428615084 energy(sigma->0) = -89.93393933
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.987 0.004 4.224
2 1.242 2.966 0.006 4.214
3 1.235 2.975 0.005 4.216
4 1.249 2.923 0.006 4.179
5 0.672 0.956 0.312 1.939
6 0.675 0.964 0.310 1.949
7 0.670 0.951 0.299 1.920
8 0.668 0.903 0.265 1.836
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.149
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.147 0.001 0.000 0.148
18 0.145 0.002 0.000 0.146
--------------------------------------------------
tot 9.15 15.63 1.21 25.99
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.568
User time (sec): 155.664
System time (sec): 0.904
Elapsed time (sec): 156.724
Maximum memory used (kb): 894488.
Average memory used (kb): N/A
Minor page faults: 174191
Major page faults: 0
Voluntary context switches: 3323