./iterations/neb0_image08_iter147_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 03:20:31
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 0.227 0.494- 5 1.63 6 1.64
2 0.583 0.460 0.408- 6 1.64 8 1.65
3 0.320 0.349 0.680- 5 1.65 7 1.65
4 0.377 0.575 0.542- 7 1.64 8 1.64
5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.609 0.303 0.448- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.301 0.513 0.674- 14 1.47 13 1.48 4 1.64 3 1.65
8 0.511 0.601 0.452- 17 1.48 16 1.49 4 1.64 2 1.65
9 0.329 0.095 0.657- 5 1.49
10 0.217 0.224 0.480- 5 1.49
11 0.662 0.231 0.331- 6 1.48
12 0.705 0.297 0.561- 6 1.48
13 0.158 0.547 0.659- 7 1.48
14 0.363 0.568 0.796- 7 1.47
15 0.324 0.884 0.452- 18 0.76
16 0.465 0.673 0.330- 8 1.49
17 0.607 0.681 0.532- 8 1.48
18 0.277 0.825 0.458- 15 0.76
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)
0.471149420 0.226712270 0.493557300
0.582865220 0.459858700 0.407842900
0.320364250 0.349319000 0.679563760
0.376505220 0.574695180 0.542221040
0.330738510 0.220631870 0.577088480
0.609093970 0.302634840 0.448473890
0.301170080 0.512987350 0.673916440
0.510787410 0.601071840 0.452046490
0.328529540 0.095354850 0.657295690
0.217400650 0.223501490 0.479952080
0.662333320 0.230733720 0.330764020
0.705106660 0.297234910 0.561403390
0.158349680 0.547031800 0.659255080
0.362890210 0.567962040 0.795986900
0.324026100 0.883817960 0.452132210
0.464744520 0.673069800 0.329980870
0.606903550 0.681111820 0.531680020
0.277127900 0.824788460 0.457897270
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)
0.47114942 0.22671227 0.49355730
0.58286522 0.45985870 0.40784290
0.32036425 0.34931900 0.67956376
0.37650522 0.57469518 0.54222104
0.33073851 0.22063187 0.57708848
0.60909397 0.30263484 0.44847389
0.30117008 0.51298735 0.67391644
0.51078741 0.60107184 0.45204649
0.32852954 0.09535485 0.65729569
0.21740065 0.22350149 0.47995208
0.66233332 0.23073372 0.33076402
0.70510666 0.29723491 0.56140339
0.15834968 0.54703180 0.65925508
0.36289021 0.56796204 0.79598690
0.32402610 0.88381796 0.45213221
0.46474452 0.67306980 0.32998087
0.60690355 0.68111182 0.53168002
0.27712790 0.82478846 0.45789727
position of ions in cartesian coordinates (Angst):
4.71149420 2.26712270 4.93557300
5.82865220 4.59858700 4.07842900
3.20364250 3.49319000 6.79563760
3.76505220 5.74695180 5.42221040
3.30738510 2.20631870 5.77088480
6.09093970 3.02634840 4.48473890
3.01170080 5.12987350 6.73916440
5.10787410 6.01071840 4.52046490
3.28529540 0.95354850 6.57295690
2.17400650 2.23501490 4.79952080
6.62333320 2.30733720 3.30764020
7.05106660 2.97234910 5.61403390
1.58349680 5.47031800 6.59255080
3.62890210 5.67962040 7.95986900
3.24026100 8.83817960 4.52132210
4.64744520 6.73069800 3.29980870
6.06903550 6.81111820 5.31680020
2.77127900 8.24788460 4.57897270
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3750186E+03 (-0.1428506E+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 = 1080.32078908
-Hartree energ DENC = -2870.64728176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13765263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00729202
eigenvalues EBANDS = -267.52463433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.01863562 eV
energy without entropy = 375.01134360 energy(sigma->0) = 375.01620495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3713362E+03 (-0.3591088E+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 = 1080.32078908
-Hartree energ DENC = -2870.64728176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13765263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146695
eigenvalues EBANDS = -638.85499765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68244724 eV
energy without entropy = 3.68098029 energy(sigma->0) = 3.68195826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1004036E+03 (-0.1000892E+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 = 1080.32078908
-Hartree energ DENC = -2870.64728176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13765263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447107
eigenvalues EBANDS = -739.27164018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72119118 eV
energy without entropy = -96.73566225 energy(sigma->0) = -96.72601487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4533012E+01 (-0.4520939E+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 = 1080.32078908
-Hartree energ DENC = -2870.64728176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13765263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01805322
eigenvalues EBANDS = -743.80823406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25420291 eV
energy without entropy = -101.27225613 energy(sigma->0) = -101.26022065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8903715E-01 (-0.8899186E-01)
number of electron 50.0000087 magnetization
augmentation part 2.7019286 magnetization
Broyden mixing:
rms(total) = 0.22787E+01 rms(broyden)= 0.22778E+01
rms(prec ) = 0.27814E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -2870.64728176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13765263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01769295
eigenvalues EBANDS = -743.89691094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34324006 eV
energy without entropy = -101.36093301 energy(sigma->0) = -101.34913771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8694311E+01 (-0.3084906E+01)
number of electron 50.0000074 magnetization
augmentation part 2.1347235 magnetization
Broyden mixing:
rms(total) = 0.11929E+01 rms(broyden)= 0.11925E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
1.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -2972.76710226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98256713
PAW double counting = 3169.37313272 -3107.77396706
entropy T*S EENTRO = 0.01841141
eigenvalues EBANDS = -638.43791125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64892904 eV
energy without entropy = -92.66734045 energy(sigma->0) = -92.65506618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8773697E+00 (-0.1735142E+00)
number of electron 50.0000073 magnetization
augmentation part 2.0477399 magnetization
Broyden mixing:
rms(total) = 0.48060E+00 rms(broyden)= 0.48053E+00
rms(prec ) = 0.58435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
1.1167 1.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -2999.59643283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18906321
PAW double counting = 4908.36276535 -4846.89786811
entropy T*S EENTRO = 0.01591920
eigenvalues EBANDS = -612.80094645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77155935 eV
energy without entropy = -91.78747855 energy(sigma->0) = -91.77686575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3791233E+00 (-0.5549490E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0671088 magnetization
Broyden mixing:
rms(total) = 0.16138E+00 rms(broyden)= 0.16136E+00
rms(prec ) = 0.22014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1914 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3015.24758614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49671505
PAW double counting = 5691.43720126 -5629.98557238
entropy T*S EENTRO = 0.01415409
eigenvalues EBANDS = -598.06328824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39243610 eV
energy without entropy = -91.40659019 energy(sigma->0) = -91.39715413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8016451E-01 (-0.1313494E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0694805 magnetization
Broyden mixing:
rms(total) = 0.42251E-01 rms(broyden)= 0.42230E-01
rms(prec ) = 0.85064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
2.4315 1.1002 1.1002 1.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3030.88915982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49263825
PAW double counting = 5994.17694805 -5932.77901829
entropy T*S EENTRO = 0.01401577
eigenvalues EBANDS = -583.28363582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31227158 eV
energy without entropy = -91.32628736 energy(sigma->0) = -91.31694351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8291062E-02 (-0.4442900E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0588749 magnetization
Broyden mixing:
rms(total) = 0.30104E-01 rms(broyden)= 0.30092E-01
rms(prec ) = 0.52894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
2.4916 2.4916 0.9528 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3040.73755044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88242599
PAW double counting = 6010.16352167 -5948.78146728
entropy T*S EENTRO = 0.01436363
eigenvalues EBANDS = -573.80121436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30398052 eV
energy without entropy = -91.31834415 energy(sigma->0) = -91.30876840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4548022E-02 (-0.1242273E-02)
number of electron 50.0000074 magnetization
augmentation part 2.0658075 magnetization
Broyden mixing:
rms(total) = 0.13867E-01 rms(broyden)= 0.13859E-01
rms(prec ) = 0.29362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.7966 1.9253 1.9253 0.9566 1.1695 1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3042.03798721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79419547
PAW double counting = 5929.29295646 -5867.86453281
entropy T*S EENTRO = 0.01433887
eigenvalues EBANDS = -572.46343958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30852854 eV
energy without entropy = -91.32286741 energy(sigma->0) = -91.31330817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3001090E-02 (-0.2781097E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0658427 magnetization
Broyden mixing:
rms(total) = 0.99404E-02 rms(broyden)= 0.99395E-02
rms(prec ) = 0.18600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7571
3.5013 2.5080 2.0354 1.1484 1.1484 0.9792 0.9792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3044.99316865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89631623
PAW double counting = 5948.82280029 -5887.39287607
entropy T*S EENTRO = 0.01429330
eigenvalues EBANDS = -569.61483500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31152963 eV
energy without entropy = -91.32582293 energy(sigma->0) = -91.31629407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3425746E-02 (-0.1128243E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0644843 magnetization
Broyden mixing:
rms(total) = 0.47628E-02 rms(broyden)= 0.47612E-02
rms(prec ) = 0.93671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
4.0537 2.4896 2.1879 0.9412 1.3176 1.1533 1.1893 1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3046.50775144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90402903
PAW double counting = 5944.06817362 -5882.63639808
entropy T*S EENTRO = 0.01433820
eigenvalues EBANDS = -568.11328699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31495538 eV
energy without entropy = -91.32929358 energy(sigma->0) = -91.31973478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3405167E-02 (-0.7907234E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0637646 magnetization
Broyden mixing:
rms(total) = 0.35324E-02 rms(broyden)= 0.35299E-02
rms(prec ) = 0.58671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8834
5.3218 2.6525 2.3117 1.4389 0.9116 1.0743 1.0743 1.0826 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.18637047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91220217
PAW double counting = 5951.31286210 -5889.88321608
entropy T*S EENTRO = 0.01441479
eigenvalues EBANDS = -567.44419332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31836055 eV
energy without entropy = -91.33277533 energy(sigma->0) = -91.32316547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1246561E-02 (-0.1921252E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0631073 magnetization
Broyden mixing:
rms(total) = 0.36241E-02 rms(broyden)= 0.36235E-02
rms(prec ) = 0.51177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
5.9104 2.7342 2.3369 1.8685 0.9485 0.9485 1.1155 1.1155 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.42144196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91861659
PAW double counting = 5954.08755181 -5892.65953030
entropy T*S EENTRO = 0.01439478
eigenvalues EBANDS = -567.21513829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31960711 eV
energy without entropy = -91.33400188 energy(sigma->0) = -91.32440537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1396437E-02 (-0.3614680E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0640809 magnetization
Broyden mixing:
rms(total) = 0.18514E-02 rms(broyden)= 0.18486E-02
rms(prec ) = 0.27263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
6.8782 3.2019 2.5500 1.9512 1.1642 1.1642 1.2695 0.9555 0.9555 1.0119
1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.31024931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90656776
PAW double counting = 5948.33719239 -5886.90679464
entropy T*S EENTRO = 0.01435838
eigenvalues EBANDS = -567.31801840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32100354 eV
energy without entropy = -91.33536192 energy(sigma->0) = -91.32578967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4550451E-03 (-0.6474697E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0642674 magnetization
Broyden mixing:
rms(total) = 0.13418E-02 rms(broyden)= 0.13415E-02
rms(prec ) = 0.17802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9692
6.9873 3.3031 2.5510 2.1836 1.4505 1.1340 1.1340 0.9165 0.9725 0.9725
1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.28521094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90450463
PAW double counting = 5948.65648374 -5887.22605295
entropy T*S EENTRO = 0.01437584
eigenvalues EBANDS = -567.34149919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32145859 eV
energy without entropy = -91.33583443 energy(sigma->0) = -91.32625054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2364191E-03 (-0.4823577E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0642909 magnetization
Broyden mixing:
rms(total) = 0.11325E-02 rms(broyden)= 0.11318E-02
rms(prec ) = 0.14145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0048
7.2391 3.8456 2.5268 2.5268 1.7270 0.9732 0.9732 1.1595 1.1595 1.0535
1.0535 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.24482039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90210870
PAW double counting = 5947.82824242 -5886.39753598
entropy T*S EENTRO = 0.01438645
eigenvalues EBANDS = -567.38001649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32169501 eV
energy without entropy = -91.33608146 energy(sigma->0) = -91.32649049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1052198E-03 (-0.1467231E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0640655 magnetization
Broyden mixing:
rms(total) = 0.54129E-03 rms(broyden)= 0.54107E-03
rms(prec ) = 0.70292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
7.5952 4.3302 2.7645 2.3598 1.8574 0.9524 1.0027 1.0027 1.0941 1.0941
1.1275 1.1275 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.25961595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90344466
PAW double counting = 5948.93176919 -5887.50161895
entropy T*S EENTRO = 0.01438653
eigenvalues EBANDS = -567.36610597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32180023 eV
energy without entropy = -91.33618676 energy(sigma->0) = -91.32659574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2802798E-04 (-0.5940447E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0639557 magnetization
Broyden mixing:
rms(total) = 0.21579E-03 rms(broyden)= 0.21551E-03
rms(prec ) = 0.30647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0125
7.7189 4.5298 2.5778 2.5778 1.9901 1.5207 1.0050 1.0050 1.1529 1.1529
1.0714 1.0714 0.9220 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.27076748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90434819
PAW double counting = 5949.28646987 -5887.85644201
entropy T*S EENTRO = 0.01438204
eigenvalues EBANDS = -567.35575914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32182826 eV
energy without entropy = -91.33621030 energy(sigma->0) = -91.32662227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2397097E-04 (-0.4951364E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0639687 magnetization
Broyden mixing:
rms(total) = 0.19332E-03 rms(broyden)= 0.19314E-03
rms(prec ) = 0.25017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.9185 4.8680 2.7894 2.7894 2.1380 1.8221 0.9969 0.9969 1.1242 1.1242
0.9971 0.9971 0.9082 0.9082 0.9712 0.9712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.26508804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90413979
PAW double counting = 5949.18502605 -5887.75498365
entropy T*S EENTRO = 0.01437895
eigenvalues EBANDS = -567.36126560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32185223 eV
energy without entropy = -91.33623117 energy(sigma->0) = -91.32664521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.6491720E-05 (-0.1415832E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0639687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.32078908
-Hartree energ DENC = -3047.26411378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90408187
PAW double counting = 5949.12469078 -5887.69463494
entropy T*S EENTRO = 0.01437908
eigenvalues EBANDS = -567.36220199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32185872 eV
energy without entropy = -91.33623780 energy(sigma->0) = -91.32665175
--------------------------------------------------------------------------------------------------------
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 -79.7315 2 -79.7373 3 -79.6984 4 -79.7498 5 -93.1402
6 -93.1265 7 -93.1414 8 -93.1455 9 -39.6824 10 -39.6295
11 -39.6877 12 -39.6259 13 -39.7765 14 -39.7814 15 -40.3785
16 -39.6237 17 -39.6949 18 -40.3906
E-fermi : -5.7120 XC(G=0): -2.5953 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3442 2.00000
2 -23.8278 2.00000
3 -23.8001 2.00000
4 -23.2634 2.00000
5 -14.3174 2.00000
6 -13.1893 2.00000
7 -12.9772 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.034 -0.019 0.002 0.043 0.024 -0.002
-16.772 20.581 0.043 0.024 -0.002 -0.054 -0.030 0.003
-0.034 0.043 -10.250 0.013 -0.039 12.662 -0.018 0.052
-0.019 0.024 0.013 -10.256 0.062 -0.018 12.669 -0.083
0.002 -0.002 -0.039 0.062 -10.360 0.052 -0.083 12.809
0.043 -0.054 12.662 -0.018 0.052 -15.561 0.024 -0.070
0.024 -0.030 -0.018 12.669 -0.083 0.024 -15.570 0.112
-0.002 0.003 0.052 -0.083 12.809 -0.070 0.112 -15.758
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.119 0.066 -0.007 0.048 0.027 -0.003
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0.119 0.110 2.261 -0.028 0.076 0.274 -0.018 0.053
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-0.007 -0.006 0.076 -0.124 2.493 0.053 -0.085 0.426
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-0.003 -0.001 0.053 -0.085 0.426 0.015 -0.024 0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 191.14789 1189.08574 -299.91490 -26.27643 -48.30441 -731.78595
Hartree 871.15049 1649.58544 526.52698 -30.56369 -34.34602 -474.37233
E(xc) -204.62275 -204.10295 -204.97998 0.09303 -0.05911 -0.64287
Local -1638.54148 -3397.62011 -817.48341 61.15656 80.94816 1181.52379
n-local 15.14373 14.47015 15.20223 -0.58795 0.33528 1.16322
augment 7.56443 6.98661 7.98596 -0.04035 0.03391 0.75977
Kinetic 748.51147 731.01800 763.03463 -3.68229 1.55928 22.85313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1131606 -3.0440598 -2.0954490 0.0988860 0.1670920 -0.5012326
in kB -3.3856580 -4.8771236 -3.3572809 0.1584330 0.2677109 -0.8030635
external PRESSURE = -3.8733542 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.180E+03 0.630E+02 0.326E+02 -.193E+03 -.708E+02 -.773E+00 0.138E+02 0.763E+01 0.153E-03 0.591E-05 0.113E-03
-.148E+03 -.500E+02 0.152E+03 0.157E+03 0.531E+02 -.168E+03 -.896E+01 -.313E+01 0.167E+02 0.375E-03 0.306E-03 -.630E-03
0.856E+02 0.647E+02 -.196E+03 -.836E+02 -.714E+02 0.217E+03 -.215E+01 0.666E+01 -.208E+02 -.128E-03 -.598E-04 0.765E-03
0.881E+02 -.148E+03 0.181E+02 -.100E+03 0.155E+03 -.265E+02 0.119E+02 -.738E+01 0.840E+01 0.556E-04 0.274E-03 0.824E-04
0.117E+03 0.142E+03 -.888E+01 -.120E+03 -.144E+03 0.836E+01 0.228E+01 0.216E+01 0.576E+00 -.858E-03 0.269E-03 0.904E-03
-.163E+03 0.839E+02 0.386E+02 0.166E+03 -.858E+02 -.383E+02 -.350E+01 0.194E+01 -.351E+00 0.702E-03 0.109E-02 -.459E-03
0.105E+03 -.928E+02 -.134E+03 -.106E+03 0.947E+02 0.136E+03 0.151E+01 -.216E+01 -.212E+01 0.783E-04 -.400E-03 0.182E-03
-.695E+02 -.155E+03 0.638E+02 0.704E+02 0.159E+03 -.642E+02 -.101E+01 -.343E+01 0.219E+00 0.284E-03 -.492E-03 -.213E-03
0.105E+02 0.422E+02 -.272E+02 -.105E+02 -.449E+02 0.289E+02 0.527E-01 0.270E+01 -.171E+01 -.573E-04 -.627E-04 0.785E-04
0.447E+02 0.145E+02 0.285E+02 -.471E+02 -.145E+02 -.305E+02 0.238E+01 -.425E-01 0.205E+01 -.832E-04 -.584E-05 0.227E-04
-.291E+02 0.272E+02 0.390E+02 0.303E+02 -.287E+02 -.417E+02 -.117E+01 0.160E+01 0.258E+01 0.590E-04 0.123E-04 -.808E-04
-.446E+02 0.110E+02 -.294E+02 0.467E+02 -.111E+02 0.319E+02 -.207E+01 0.132E+00 -.242E+01 0.712E-04 0.513E-04 0.321E-04
0.508E+02 -.179E+02 -.898E+01 -.542E+02 0.187E+02 0.870E+01 0.315E+01 -.755E+00 0.346E+00 -.942E-05 -.111E-04 0.538E-04
-.779E+01 -.242E+02 -.490E+02 0.919E+01 0.254E+02 0.520E+02 -.138E+01 -.121E+01 -.270E+01 0.118E-04 0.846E-05 0.499E-04
-.306E+01 -.201E+02 0.917E+01 0.600E+01 0.238E+02 -.954E+01 -.308E+01 -.388E+01 0.387E+00 -.734E-07 -.391E-04 0.274E-04
0.565E+01 -.308E+02 0.438E+02 -.651E+01 0.322E+02 -.463E+02 0.102E+01 -.156E+01 0.260E+01 0.345E-04 0.128E-04 -.383E-04
-.368E+02 -.357E+02 -.178E+02 0.390E+02 0.375E+02 0.195E+02 -.206E+01 -.173E+01 -.172E+01 -.207E-04 -.518E-05 -.101E-04
0.266E+02 0.247E+01 0.637E+01 -.296E+02 -.621E+01 -.601E+01 0.310E+01 0.390E+01 -.376E+00 0.605E-04 0.377E-04 0.256E-04
-----------------------------------------------------------------------------------------------
0.736E+00 -.767E+01 -.925E+01 -.178E-13 0.231E-13 0.799E-14 -.748E+00 0.767E+01 0.926E+01 0.728E-03 0.995E-03 0.905E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71149 2.26712 4.93557 0.030799 -0.041019 -0.114738
5.82865 4.59859 4.07843 -0.113961 -0.011408 0.019697
3.20364 3.49319 6.79564 -0.087862 0.001803 0.010917
3.76505 5.74695 5.42221 -0.005891 -0.056435 -0.042140
3.30739 2.20632 5.77088 -0.151776 -0.035112 0.056773
6.09094 3.02635 4.48474 0.054079 -0.010110 0.004343
3.01170 5.12987 6.73916 0.122496 -0.214392 -0.132290
5.10787 6.01072 4.52046 -0.061718 0.064751 -0.180832
3.28530 0.95355 6.57296 0.023746 0.080573 0.031576
2.17401 2.23501 4.79952 0.041310 0.027335 0.023447
6.62333 2.30734 3.30764 0.016254 0.026136 -0.142725
7.05107 2.97235 5.61403 0.075992 0.039200 0.113045
1.58350 5.47032 6.59255 -0.207369 0.026679 0.063453
3.62890 5.67962 7.95987 0.028105 0.086518 0.225296
3.24026 8.83818 4.52132 -0.131803 -0.092843 0.009476
4.64745 6.73070 3.29981 0.154319 -0.114445 0.022010
6.06904 6.81112 5.31680 0.112717 0.058061 0.041535
2.77128 8.24788 4.57897 0.100562 0.164708 -0.008843
-----------------------------------------------------------------------------------
total drift: -0.011286 0.004820 0.007434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3218587183 eV
energy without entropy= -91.3362378017 energy(sigma->0) = -91.32665175
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.005 4.222
2 1.236 2.972 0.005 4.213
3 1.238 2.966 0.005 4.210
4 1.235 2.982 0.005 4.222
5 0.672 0.957 0.307 1.937
6 0.672 0.960 0.310 1.941
7 0.675 0.964 0.309 1.948
8 0.673 0.957 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.515
User time (sec): 157.647
System time (sec): 0.868
Elapsed time (sec): 158.697
Maximum memory used (kb): 893324.
Average memory used (kb): N/A
Minor page faults: 174094
Major page faults: 0
Voluntary context switches: 3154