iterations/neb0_image01_iter282_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 09:40:06
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 0.461 0.260 0.481- 6 1.63 5 1.64
2 0.552 0.479 0.351- 6 1.64 8 1.65
3 0.323 0.367 0.688- 5 1.65 7 1.65
4 0.276 0.627 0.616- 18 0.97 7 1.65
5 0.327 0.247 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.594 0.340 0.427- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.254 0.510 0.731- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.116 0.645- 5 1.49
10 0.207 0.256 0.486- 5 1.49
11 0.660 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.493 0.743- 7 1.49
14 0.319 0.550 0.859- 7 1.49
15 0.410 0.686 0.302- 8 1.49
16 0.653 0.705 0.281- 8 1.49
17 0.550 0.690 0.501- 8 1.50
18 0.359 0.677 0.618- 4 0.97
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)
0.461152580 0.260365100 0.480625240
0.551542730 0.479396900 0.351091110
0.322795830 0.366823310 0.687642230
0.275843520 0.627287730 0.616132600
0.326971460 0.247343620 0.574353820
0.593541310 0.339888330 0.426988780
0.254032020 0.510237790 0.730935300
0.541078600 0.643460680 0.358646460
0.334381740 0.116431210 0.644763600
0.207071110 0.255846920 0.486048230
0.660367730 0.252158510 0.327338270
0.682625240 0.372237420 0.542336700
0.106635860 0.493166780 0.742922410
0.318739490 0.550404830 0.858876730
0.410334490 0.685702110 0.301716610
0.653301160 0.704710400 0.281435600
0.550410030 0.689591320 0.501425770
0.359261020 0.677464650 0.617778420
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)
0.46115258 0.26036510 0.48062524
0.55154273 0.47939690 0.35109111
0.32279583 0.36682331 0.68764223
0.27584352 0.62728773 0.61613260
0.32697146 0.24734362 0.57435382
0.59354131 0.33988833 0.42698878
0.25403202 0.51023779 0.73093530
0.54107860 0.64346068 0.35864646
0.33438174 0.11643121 0.64476360
0.20707111 0.25584692 0.48604823
0.66036773 0.25215851 0.32733827
0.68262524 0.37223742 0.54233670
0.10663586 0.49316678 0.74292241
0.31873949 0.55040483 0.85887673
0.41033449 0.68570211 0.30171661
0.65330116 0.70471040 0.28143560
0.55041003 0.68959132 0.50142577
0.35926102 0.67746465 0.61777842
position of ions in cartesian coordinates (Angst):
4.61152580 2.60365100 4.80625240
5.51542730 4.79396900 3.51091110
3.22795830 3.66823310 6.87642230
2.75843520 6.27287730 6.16132600
3.26971460 2.47343620 5.74353820
5.93541310 3.39888330 4.26988780
2.54032020 5.10237790 7.30935300
5.41078600 6.43460680 3.58646460
3.34381740 1.16431210 6.44763600
2.07071110 2.55846920 4.86048230
6.60367730 2.52158510 3.27338270
6.82625240 3.72237420 5.42336700
1.06635860 4.93166780 7.42922410
3.18739490 5.50404830 8.58876730
4.10334490 6.85702110 3.01716610
6.53301160 7.04710400 2.81435600
5.50410030 6.89591320 5.01425770
3.59261020 6.77464650 6.17778420
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1352
Maximum index for augmentation-charges 4072 (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) : 0.3625806E+03 (-0.1432706E+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 = 843.07274310
-Hartree energ DENC = -2638.20820237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82313968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00956083
eigenvalues EBANDS = -274.84143442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.58062481 eV
energy without entropy = 362.57106398 energy(sigma->0) = 362.57743787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3596022E+03 (-0.3473210E+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 = 843.07274310
-Hartree energ DENC = -2638.20820237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82313968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145676
eigenvalues EBANDS = -634.43553933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.97841583 eV
energy without entropy = 2.97695907 energy(sigma->0) = 2.97793025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9856871E+02 (-0.9822976E+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 = 843.07274310
-Hartree energ DENC = -2638.20820237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82313968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132086
eigenvalues EBANDS = -733.02411257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59029330 eV
energy without entropy = -95.61161416 energy(sigma->0) = -95.59740025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4613572E+01 (-0.4600923E+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 = 843.07274310
-Hartree energ DENC = -2638.20820237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82313968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03170716
eigenvalues EBANDS = -737.64807079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20386522 eV
energy without entropy = -100.23557239 energy(sigma->0) = -100.21443428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8901519E-01 (-0.8896905E-01)
number of electron 50.0000163 magnetization
augmentation part 2.6694479 magnetization
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.27270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2638.20820237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82313968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03126863
eigenvalues EBANDS = -737.73664745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29288041 eV
energy without entropy = -100.32414904 energy(sigma->0) = -100.30330329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8599622E+01 (-0.3093342E+01)
number of electron 50.0000140 magnetization
augmentation part 2.1059565 magnetization
Broyden mixing:
rms(total) = 0.11663E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.12988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2741.11090093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57924119
PAW double counting = 3098.95774691 -3037.36437490
entropy T*S EENTRO = 0.01956481
eigenvalues EBANDS = -631.48242934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69325796 eV
energy without entropy = -91.71282277 energy(sigma->0) = -91.69977956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8010419E+00 (-0.1848382E+00)
number of electron 50.0000137 magnetization
augmentation part 2.0191468 magnetization
Broyden mixing:
rms(total) = 0.48330E+00 rms(broyden)= 0.48323E+00
rms(prec ) = 0.58915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1433 1.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2767.11556545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65324631
PAW double counting = 4712.48366109 -4650.99575599
entropy T*S EENTRO = 0.01888192
eigenvalues EBANDS = -606.64457826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89221608 eV
energy without entropy = -90.91109800 energy(sigma->0) = -90.89851006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3774157E+00 (-0.5509290E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0427505 magnetization
Broyden mixing:
rms(total) = 0.16897E+00 rms(broyden)= 0.16895E+00
rms(prec ) = 0.22923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2093 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2781.92083019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88084478
PAW double counting = 5416.19071417 -5354.70183178
entropy T*S EENTRO = 0.01874683
eigenvalues EBANDS = -592.69033850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51480039 eV
energy without entropy = -90.53354722 energy(sigma->0) = -90.52104933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8581885E-01 (-0.1364330E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0457797 magnetization
Broyden mixing:
rms(total) = 0.42718E-01 rms(broyden)= 0.42695E-01
rms(prec ) = 0.84625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.3719 1.1068 1.1068 1.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2797.99531213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92124408
PAW double counting = 5728.06206001 -5666.62897516
entropy T*S EENTRO = 0.01848826
eigenvalues EBANDS = -577.51438091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42898154 eV
energy without entropy = -90.44746980 energy(sigma->0) = -90.43514429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5218826E-02 (-0.4516623E-02)
number of electron 50.0000137 magnetization
augmentation part 2.0348352 magnetization
Broyden mixing:
rms(total) = 0.31553E-01 rms(broyden)= 0.31540E-01
rms(prec ) = 0.53786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.2768 2.2768 0.9077 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2806.61180548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28455577
PAW double counting = 5762.80495997 -5701.38497759
entropy T*S EENTRO = 0.01826999
eigenvalues EBANDS = -569.24265968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42376272 eV
energy without entropy = -90.44203271 energy(sigma->0) = -90.42985271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3727300E-02 (-0.6475662E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0368445 magnetization
Broyden mixing:
rms(total) = 0.14387E-01 rms(broyden)= 0.14386E-01
rms(prec ) = 0.32837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.6763 1.9546 1.0722 1.1056 1.2290 1.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2807.63938920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24019426
PAW double counting = 5712.16595279 -5650.71398244
entropy T*S EENTRO = 0.01802511
eigenvalues EBANDS = -568.20618483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42749001 eV
energy without entropy = -90.44551512 energy(sigma->0) = -90.43349838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3519516E-02 (-0.7237164E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0415987 magnetization
Broyden mixing:
rms(total) = 0.13040E-01 rms(broyden)= 0.13029E-01
rms(prec ) = 0.23276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.6145 2.6145 0.9549 1.1252 1.1252 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2809.97973053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30669267
PAW double counting = 5708.68134404 -5647.21532521
entropy T*S EENTRO = 0.01775941
eigenvalues EBANDS = -565.94964422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43100953 eV
energy without entropy = -90.44876894 energy(sigma->0) = -90.43692933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2707973E-02 (-0.1590020E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0402128 magnetization
Broyden mixing:
rms(total) = 0.76147E-02 rms(broyden)= 0.76135E-02
rms(prec ) = 0.14630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
3.3592 2.5794 2.0273 0.9258 1.0850 1.0850 1.0858 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2810.89956236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29494231
PAW double counting = 5689.79157937 -5628.32340079
entropy T*S EENTRO = 0.01780245
eigenvalues EBANDS = -565.02297278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43371750 eV
energy without entropy = -90.45151996 energy(sigma->0) = -90.43965165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3044389E-02 (-0.1304220E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0389683 magnetization
Broyden mixing:
rms(total) = 0.58253E-02 rms(broyden)= 0.58224E-02
rms(prec ) = 0.92002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
4.4169 2.4737 2.3568 1.1341 1.1341 1.0462 0.9014 0.9873 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.30218294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32858366
PAW double counting = 5699.45636144 -5637.98872455
entropy T*S EENTRO = 0.01773704
eigenvalues EBANDS = -563.65643085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43676189 eV
energy without entropy = -90.45449894 energy(sigma->0) = -90.44267424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2063897E-02 (-0.3864673E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0378613 magnetization
Broyden mixing:
rms(total) = 0.44713E-02 rms(broyden)= 0.44701E-02
rms(prec ) = 0.66315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
5.1869 2.6576 2.3595 1.4725 1.0697 1.0697 1.0716 1.0716 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.83202538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34369371
PAW double counting = 5705.08543814 -5643.62117849
entropy T*S EENTRO = 0.01766083
eigenvalues EBANDS = -563.14030889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43882579 eV
energy without entropy = -90.45648662 energy(sigma->0) = -90.44471273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1484904E-02 (-0.7964016E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0398289 magnetization
Broyden mixing:
rms(total) = 0.35776E-02 rms(broyden)= 0.35735E-02
rms(prec ) = 0.49448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8795
6.0222 3.0125 2.5927 1.8185 1.0197 1.0197 1.1386 1.1386 1.0985 0.9445
0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.74721938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32795357
PAW double counting = 5699.58871110 -5638.11990851
entropy T*S EENTRO = 0.01761901
eigenvalues EBANDS = -563.21536078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44031069 eV
energy without entropy = -90.45792971 energy(sigma->0) = -90.44618370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7206986E-03 (-0.1396056E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0397794 magnetization
Broyden mixing:
rms(total) = 0.23489E-02 rms(broyden)= 0.23485E-02
rms(prec ) = 0.29984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
6.4334 3.0162 2.4850 2.1024 1.0223 1.0223 1.1354 1.1354 1.0052 1.0052
0.8673 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.80867542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32784757
PAW double counting = 5701.56871525 -5640.10018248
entropy T*S EENTRO = 0.01764530
eigenvalues EBANDS = -563.15427591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44103139 eV
energy without entropy = -90.45867669 energy(sigma->0) = -90.44691316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2178467E-03 (-0.7662466E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0395397 magnetization
Broyden mixing:
rms(total) = 0.91850E-03 rms(broyden)= 0.91726E-03
rms(prec ) = 0.12907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
6.8916 3.4154 2.4607 2.4607 1.5895 1.0414 1.0414 1.1537 1.1537 1.0345
1.0345 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.76943474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32543281
PAW double counting = 5701.58125251 -5640.11251566
entropy T*S EENTRO = 0.01764743
eigenvalues EBANDS = -563.19152589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44124924 eV
energy without entropy = -90.45889667 energy(sigma->0) = -90.44713171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.1946997E-03 (-0.3499801E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0391976 magnetization
Broyden mixing:
rms(total) = 0.50767E-03 rms(broyden)= 0.50695E-03
rms(prec ) = 0.69020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
7.3145 4.0385 2.6678 2.2372 1.7349 1.0189 1.0189 1.0958 1.0958 1.0873
1.0873 0.9689 0.8548 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.78675338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32670348
PAW double counting = 5703.21367410 -5641.74541345
entropy T*S EENTRO = 0.01764241
eigenvalues EBANDS = -563.17519140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44144394 eV
energy without entropy = -90.45908635 energy(sigma->0) = -90.44732474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3176818E-04 (-0.4414226E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0391347 magnetization
Broyden mixing:
rms(total) = 0.64364E-03 rms(broyden)= 0.64354E-03
rms(prec ) = 0.80276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9505
7.5108 4.0687 2.5188 2.1355 2.1355 1.0515 1.0515 1.4384 1.2145 1.2145
1.1307 1.1307 0.8917 0.8917 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.79090513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32712892
PAW double counting = 5703.39946540 -5641.93131640
entropy T*S EENTRO = 0.01764555
eigenvalues EBANDS = -563.17138835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44147571 eV
energy without entropy = -90.45912126 energy(sigma->0) = -90.44735756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.4603123E-04 (-0.9117596E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0391712 magnetization
Broyden mixing:
rms(total) = 0.45841E-03 rms(broyden)= 0.45827E-03
rms(prec ) = 0.58574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
7.6729 4.6276 2.8122 2.7540 2.0782 1.5301 1.0326 1.0326 1.1229 1.1229
1.1151 1.1151 0.9080 0.9080 0.8847 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.77700628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32669029
PAW double counting = 5702.16648956 -5640.69838939
entropy T*S EENTRO = 0.01764473
eigenvalues EBANDS = -563.18484495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44152174 eV
energy without entropy = -90.45916647 energy(sigma->0) = -90.44740331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7808630E-05 (-0.4355694E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0391712 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.07274310
-Hartree energ DENC = -2812.76989842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32629487
PAW double counting = 5702.03291807 -5640.56470607
entropy T*S EENTRO = 0.01763971
eigenvalues EBANDS = -563.19167200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44152955 eV
energy without entropy = -90.45916926 energy(sigma->0) = -90.44740945
--------------------------------------------------------------------------------------------------------
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 -79.6916 2 -79.6862 3 -79.6439 4 -79.6337 5 -93.1329
6 -93.1022 7 -92.9808 8 -92.8516 9 -39.6594 10 -39.6515
11 -39.6207 12 -39.6262 13 -39.6224 14 -39.6273 15 -39.7573
16 -39.7592 17 -39.9007 18 -43.8965
E-fermi : -5.8264 XC(G=0): -2.6588 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.033 -0.019 -0.000 0.041 0.024 0.000
-16.764 20.571 0.042 0.024 0.000 -0.053 -0.031 -0.000
-0.033 0.042 -10.243 0.019 -0.042 12.652 -0.025 0.056
-0.019 0.024 0.019 -10.258 0.067 -0.025 12.672 -0.090
-0.000 0.000 -0.042 0.067 -10.342 0.056 -0.090 12.784
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0.024 -0.031 -0.025 12.672 -0.090 0.034 -15.574 0.121
0.000 -0.000 0.056 -0.090 12.784 -0.076 0.121 -15.723
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.114 0.064 0.002 0.046 0.026 0.001
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0.064 0.062 -0.037 2.306 -0.136 -0.025 0.298 -0.092
0.002 -0.000 0.085 -0.136 2.464 0.058 -0.092 0.409
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0.026 0.012 -0.026 0.298 -0.092 -0.007 0.045 -0.026
0.001 0.000 0.058 -0.092 0.409 0.016 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.95781 862.63887 12.38964 -16.12806 -99.40667 -592.79512
Hartree 705.85754 1314.18977 792.73074 -36.23423 -57.39322 -426.61862
E(xc) -204.08088 -203.51586 -204.28856 0.13210 -0.08746 -0.31423
Local -1249.95773 -2733.78646 -1397.93416 62.36251 152.59083 1007.42934
n-local 17.05912 16.76920 15.68556 0.41474 -0.41834 -0.14391
augment 6.96957 6.60269 8.12317 -0.67758 0.23625 0.40868
Kinetic 745.20165 726.44064 762.42148 -9.86990 4.24527 11.97480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3754789 -3.1280959 -3.3390581 -0.0004234 -0.2333342 -0.0590641
in kB -5.4081157 -5.0117643 -5.3497633 -0.0006783 -0.3738428 -0.0946311
external PRESSURE = -5.2565478 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
-----------------------------------------------------------------------------------------------
-.259E+02 0.160E+03 0.573E+02 0.259E+02 -.173E+03 -.651E+02 -.112E+00 0.134E+02 0.791E+01 -.273E-03 -.104E-02 0.673E-04
-.478E+02 -.337E+02 0.142E+03 0.416E+02 0.282E+02 -.159E+03 0.622E+01 0.549E+01 0.168E+02 0.477E-03 0.246E-03 -.100E-02
0.117E+02 0.663E+02 -.150E+03 0.810E+00 -.706E+02 0.164E+03 -.125E+02 0.427E+01 -.140E+02 -.535E-03 -.238E-03 -.105E-04
0.989E+02 -.154E+03 0.421E+02 -.129E+03 0.157E+03 -.650E+02 0.303E+02 -.259E+01 0.229E+02 -.116E-02 0.851E-03 -.160E-03
0.104E+03 0.137E+03 0.506E+00 -.107E+03 -.140E+03 -.835E+00 0.282E+01 0.247E+01 0.338E+00 -.431E-03 -.106E-02 -.343E-03
-.157E+03 0.655E+02 0.172E+02 0.160E+03 -.665E+02 -.166E+02 -.357E+01 0.106E+01 -.625E+00 0.395E-03 -.103E-03 -.969E-04
0.901E+02 -.386E+02 -.139E+03 -.916E+02 0.403E+02 0.142E+03 0.142E+01 -.171E+01 -.240E+01 -.569E-03 0.165E-02 -.321E-03
-.246E+02 -.145E+03 0.404E+02 0.243E+02 0.148E+03 -.406E+02 0.397E+00 -.303E+01 0.245E+00 -.316E-05 0.266E-03 -.143E-03
0.655E+01 0.450E+02 -.218E+02 -.641E+01 -.477E+02 0.233E+02 -.161E+00 0.280E+01 -.150E+01 -.699E-04 -.152E-03 0.192E-04
0.445E+02 0.139E+02 0.266E+02 -.470E+02 -.137E+02 -.284E+02 0.252E+01 -.172E+00 0.188E+01 -.794E-04 -.848E-04 0.450E-04
-.317E+02 0.305E+02 0.312E+02 0.332E+02 -.324E+02 -.333E+02 -.143E+01 0.189E+01 0.215E+01 0.820E-04 -.128E-03 -.726E-04
-.422E+02 -.734E+00 -.300E+02 0.440E+02 0.139E+01 0.324E+02 -.187E+01 -.665E+00 -.242E+01 0.154E-03 -.241E-04 0.110E-03
0.488E+02 0.160E+00 -.168E+02 -.519E+02 -.506E+00 0.171E+02 0.315E+01 0.348E+00 -.261E+00 -.677E-04 0.647E-04 -.154E-05
-.864E+01 -.157E+02 -.459E+02 0.999E+01 0.165E+02 0.486E+02 -.137E+01 -.842E+00 -.272E+01 -.117E-04 0.117E-03 0.759E-04
0.276E+02 -.244E+02 0.249E+02 -.304E+02 0.253E+02 -.261E+02 0.279E+01 -.880E+00 0.120E+01 -.175E-04 0.802E-04 -.384E-04
-.299E+02 -.258E+02 0.231E+02 0.323E+02 0.271E+02 -.246E+02 -.234E+01 -.127E+01 0.161E+01 0.148E-04 0.857E-04 -.478E-04
-.164E+02 -.290E+02 -.244E+02 0.167E+02 0.299E+02 0.272E+02 -.258E+00 -.925E+00 -.279E+01 -.607E-05 0.135E-03 0.692E-04
-.675E+02 -.662E+02 -.572E+01 0.743E+02 0.706E+02 0.562E+01 -.694E+01 -.438E+01 0.557E-01 -.788E-03 -.290E-03 0.119E-04
-----------------------------------------------------------------------------------------------
-.191E+02 -.152E+02 -.284E+02 -.114E-12 -.711E-13 -.817E-13 0.191E+02 0.153E+02 0.284E+02 -.289E-02 0.384E-03 -.184E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61153 2.60365 4.80625 -0.129388 -0.055570 0.070294
5.51543 4.79397 3.51091 0.031610 -0.046374 0.025074
3.22796 3.66823 6.87642 -0.022673 -0.095619 -0.080619
2.75844 6.27288 6.16133 0.058046 0.086359 0.022364
3.26971 2.47344 5.74354 0.079998 0.057355 0.009892
5.93541 3.39888 4.26989 0.075445 0.048170 -0.064205
2.54032 5.10238 7.30935 -0.022681 -0.004370 0.028172
5.41079 6.43461 3.58646 0.020569 0.009426 -0.007164
3.34382 1.16431 6.44764 -0.011960 0.041794 0.004828
2.07071 2.55847 4.86048 0.019287 0.006219 0.029085
6.60368 2.52159 3.27338 -0.012561 0.022779 0.028015
6.82625 3.72237 5.42337 -0.024144 -0.009298 -0.007533
1.06636 4.93167 7.42922 0.055819 0.001276 -0.021533
3.18739 5.50405 8.58877 -0.015479 -0.020196 0.019380
4.10334 6.85702 3.01717 -0.007001 0.030993 -0.006589
6.53301 7.04710 2.81436 -0.031062 -0.009915 0.034578
5.50410 6.89591 5.01426 -0.000241 0.001127 -0.040840
3.59261 6.77465 6.17778 -0.063585 -0.064156 -0.043200
-----------------------------------------------------------------------------------
total drift: -0.009172 0.012071 -0.000891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4415295459 eV
energy without entropy= -90.4591692560 energy(sigma->0) = -90.44740945
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.219
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.246 2.943 0.010 4.199
5 0.670 0.953 0.304 1.928
6 0.670 0.958 0.310 1.938
7 0.675 0.961 0.298 1.934
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 159.357
User time (sec): 158.513
System time (sec): 0.844
Elapsed time (sec): 159.797
Maximum memory used (kb): 891912.
Average memory used (kb): N/A
Minor page faults: 165200
Major page faults: 0
Voluntary context switches: 3977