iterations/neb0_image09_iter202_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 05:55:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.569 0.452 0.402- 6 1.64 8 1.64
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.335 0.097 0.672- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.301 0.556- 6 1.49
13 0.154 0.542 0.659- 7 1.49
14 0.357 0.568 0.798- 7 1.49
15 0.318 0.908 0.428- 18 0.75
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.285 0.857 0.471- 15 0.75
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)
0.471920650 0.215854450 0.493959620
0.569106990 0.451846100 0.402203110
0.322976160 0.349380170 0.676965850
0.375084830 0.578127220 0.543321250
0.333385990 0.215076820 0.581801680
0.605856820 0.297545990 0.444663280
0.299582460 0.512082860 0.673119460
0.511240560 0.597343210 0.452493800
0.335057030 0.096792560 0.671521700
0.218330250 0.212328460 0.487020870
0.659402300 0.229196620 0.324332860
0.704881940 0.300904280 0.556041990
0.154418300 0.541752530 0.659407110
0.356643670 0.568339520 0.798454620
0.317913830 0.908347000 0.428407910
0.474114830 0.674639110 0.331525540
0.615060480 0.666326060 0.534395580
0.285108990 0.856634970 0.471421450
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)
0.47192065 0.21585445 0.49395962
0.56910699 0.45184610 0.40220311
0.32297616 0.34938017 0.67696585
0.37508483 0.57812722 0.54332125
0.33338599 0.21507682 0.58180168
0.60585682 0.29754599 0.44466328
0.29958246 0.51208286 0.67311946
0.51124056 0.59734321 0.45249380
0.33505703 0.09679256 0.67152170
0.21833025 0.21232846 0.48702087
0.65940230 0.22919662 0.32433286
0.70488194 0.30090428 0.55604199
0.15441830 0.54175253 0.65940711
0.35664367 0.56833952 0.79845462
0.31791383 0.90834700 0.42840791
0.47411483 0.67463911 0.33152554
0.61506048 0.66632606 0.53439558
0.28510899 0.85663497 0.47142145
position of ions in cartesian coordinates (Angst):
4.71920650 2.15854450 4.93959620
5.69106990 4.51846100 4.02203110
3.22976160 3.49380170 6.76965850
3.75084830 5.78127220 5.43321250
3.33385990 2.15076820 5.81801680
6.05856820 2.97545990 4.44663280
2.99582460 5.12082860 6.73119460
5.11240560 5.97343210 4.52493800
3.35057030 0.96792560 6.71521700
2.18330250 2.12328460 4.87020870
6.59402300 2.29196620 3.24332860
7.04881940 3.00904280 5.56041990
1.54418300 5.41752530 6.59407110
3.56643670 5.68339520 7.98454620
3.17913830 9.08347000 4.28407910
4.74114830 6.74639110 3.31525540
6.15060480 6.66326060 5.34395580
2.85108990 8.56634970 4.71421450
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740726E+03 (-0.1428095E+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 = 1067.83114023
-Hartree energ DENC = -2859.34635398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04774393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01973577
eigenvalues EBANDS = -267.20450543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.07257851 eV
energy without entropy = 374.05284275 energy(sigma->0) = 374.06599992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708187E+03 (-0.3581445E+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 = 1067.83114023
-Hartree energ DENC = -2859.34635398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04774393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147007
eigenvalues EBANDS = -638.00492091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25389733 eV
energy without entropy = 3.25242726 energy(sigma->0) = 3.25340730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9999104E+02 (-0.9966068E+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 = 1067.83114023
-Hartree energ DENC = -2859.34635398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04774393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01451022
eigenvalues EBANDS = -738.00900304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73714464 eV
energy without entropy = -96.75165486 energy(sigma->0) = -96.74198138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532436E+01 (-0.4521915E+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 = 1067.83114023
-Hartree energ DENC = -2859.34635398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04774393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01814945
eigenvalues EBANDS = -742.54507811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26958048 eV
energy without entropy = -101.28772993 energy(sigma->0) = -101.27563030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8868063E-01 (-0.8863932E-01)
number of electron 49.9999956 magnetization
augmentation part 2.7016224 magnetization
Broyden mixing:
rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -2859.34635398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04774393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01778776
eigenvalues EBANDS = -742.63339704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35826111 eV
energy without entropy = -101.37604887 energy(sigma->0) = -101.36419036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8678574E+01 (-0.3100478E+01)
number of electron 49.9999961 magnetization
augmentation part 2.1323546 magnetization
Broyden mixing:
rms(total) = 0.11906E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -2961.42529691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89252484
PAW double counting = 3155.11644295 -3093.50961187
entropy T*S EENTRO = 0.01791086
eigenvalues EBANDS = -637.23794807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67968677 eV
energy without entropy = -92.69759763 energy(sigma->0) = -92.68565706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8693733E+00 (-0.1720163E+00)
number of electron 49.9999961 magnetization
augmentation part 2.0467941 magnetization
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.58323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1120 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -2987.74770371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07258154
PAW double counting = 4868.55823705 -4807.07575101
entropy T*S EENTRO = 0.01569746
eigenvalues EBANDS = -612.09966620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81031345 eV
energy without entropy = -91.82601091 energy(sigma->0) = -91.81554594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759339E+00 (-0.5423927E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0653569 magnetization
Broyden mixing:
rms(total) = 0.16292E+00 rms(broyden)= 0.16291E+00
rms(prec ) = 0.22177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1950 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3003.39999465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37983883
PAW double counting = 5637.44166367 -5575.97176187
entropy T*S EENTRO = 0.01431899
eigenvalues EBANDS = -597.36473591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43437952 eV
energy without entropy = -91.44869850 energy(sigma->0) = -91.43915251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8142847E-01 (-0.1313372E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0675922 magnetization
Broyden mixing:
rms(total) = 0.42348E-01 rms(broyden)= 0.42327E-01
rms(prec ) = 0.85093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
2.4357 1.0960 1.0960 1.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3019.12800695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38431432
PAW double counting = 5938.51561972 -5877.09852428
entropy T*S EENTRO = 0.01429748
eigenvalues EBANDS = -582.50694275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35295105 eV
energy without entropy = -91.36724853 energy(sigma->0) = -91.35771688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8260466E-02 (-0.4444112E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0570418 magnetization
Broyden mixing:
rms(total) = 0.29953E-01 rms(broyden)= 0.29941E-01
rms(prec ) = 0.52762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
2.4750 2.4750 0.9482 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3028.97670159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77069540
PAW double counting = 5949.93810431 -5888.53606149
entropy T*S EENTRO = 0.01466969
eigenvalues EBANDS = -573.02168833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34469058 eV
energy without entropy = -91.35936027 energy(sigma->0) = -91.34958048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4443481E-02 (-0.1207842E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0639514 magnetization
Broyden mixing:
rms(total) = 0.13412E-01 rms(broyden)= 0.13404E-01
rms(prec ) = 0.29254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
2.8005 1.9357 1.9357 0.9506 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3030.17788488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68103908
PAW double counting = 5872.06347955 -5810.61554361
entropy T*S EENTRO = 0.01460221
eigenvalues EBANDS = -571.78111784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34913407 eV
energy without entropy = -91.36373628 energy(sigma->0) = -91.35400147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3183016E-02 (-0.2880774E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0646045 magnetization
Broyden mixing:
rms(total) = 0.11072E-01 rms(broyden)= 0.11071E-01
rms(prec ) = 0.19212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
3.5619 2.5396 2.0201 0.9883 0.9883 1.1495 1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3033.16588858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77768666
PAW double counting = 5887.46136589 -5826.00959230
entropy T*S EENTRO = 0.01456259
eigenvalues EBANDS = -568.89674277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35231708 eV
energy without entropy = -91.36687967 energy(sigma->0) = -91.35717128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3537654E-02 (-0.1420038E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0622336 magnetization
Broyden mixing:
rms(total) = 0.42560E-02 rms(broyden)= 0.42530E-02
rms(prec ) = 0.87813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8393
4.2858 2.5370 2.1542 1.3944 0.9482 1.0587 1.1680 1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3034.76315509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79357636
PAW double counting = 5888.23997536 -5826.78935521
entropy T*S EENTRO = 0.01460942
eigenvalues EBANDS = -567.31779700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35585474 eV
energy without entropy = -91.37046416 energy(sigma->0) = -91.36072454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3287061E-02 (-0.6336804E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0618145 magnetization
Broyden mixing:
rms(total) = 0.34153E-02 rms(broyden)= 0.34129E-02
rms(prec ) = 0.56143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
5.4060 2.6496 2.3034 1.5110 0.9236 1.0879 1.0879 1.0667 1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.36031793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79857166
PAW double counting = 5893.92057407 -5832.47087353
entropy T*S EENTRO = 0.01464256
eigenvalues EBANDS = -566.72803005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35914180 eV
energy without entropy = -91.37378436 energy(sigma->0) = -91.36402265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1328339E-02 (-0.1290574E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0613998 magnetization
Broyden mixing:
rms(total) = 0.33050E-02 rms(broyden)= 0.33046E-02
rms(prec ) = 0.47234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9795
6.1226 2.7944 2.2632 1.9712 1.2324 1.2324 0.9553 0.9553 1.1341 1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.55683236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80316254
PAW double counting = 5895.61322988 -5834.16509459
entropy T*S EENTRO = 0.01462679
eigenvalues EBANDS = -566.53585382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36047014 eV
energy without entropy = -91.37509692 energy(sigma->0) = -91.36534573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1436303E-02 (-0.3721848E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0625221 magnetization
Broyden mixing:
rms(total) = 0.20996E-02 rms(broyden)= 0.20968E-02
rms(prec ) = 0.29183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
6.8791 3.2197 2.5486 1.9885 1.1604 1.1604 0.9534 0.9534 1.1709 1.0625
1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.42362066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78945955
PAW double counting = 5888.79000922 -5827.33919041
entropy T*S EENTRO = 0.01459498
eigenvalues EBANDS = -566.65945054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36190644 eV
energy without entropy = -91.37650142 energy(sigma->0) = -91.36677143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3097604E-03 (-0.7336790E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0625282 magnetization
Broyden mixing:
rms(total) = 0.12384E-02 rms(broyden)= 0.12379E-02
rms(prec ) = 0.16426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9729
7.0428 3.3426 2.5521 2.1311 1.5232 1.0598 1.0598 1.1398 1.1398 0.9451
0.9451 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.44267975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79018781
PAW double counting = 5890.42883381 -5828.97871819
entropy T*S EENTRO = 0.01461394
eigenvalues EBANDS = -566.64074524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36221620 eV
energy without entropy = -91.37683014 energy(sigma->0) = -91.36708751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2270347E-03 (-0.3674252E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0624576 magnetization
Broyden mixing:
rms(total) = 0.97251E-03 rms(broyden)= 0.97211E-03
rms(prec ) = 0.12264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0287
7.2993 4.0642 2.5757 2.4405 1.8074 1.1572 1.1572 1.0826 1.0826 0.9197
0.9197 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.40672286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78851977
PAW double counting = 5889.67288119 -5828.22262398
entropy T*S EENTRO = 0.01461616
eigenvalues EBANDS = -566.67540493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36244323 eV
energy without entropy = -91.37705939 energy(sigma->0) = -91.36731529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1135920E-03 (-0.1223401E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0622923 magnetization
Broyden mixing:
rms(total) = 0.46759E-03 rms(broyden)= 0.46744E-03
rms(prec ) = 0.61838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0429
7.6115 4.3763 2.7299 2.4136 1.9310 1.0159 1.0159 1.1712 1.1712 1.1434
1.1434 0.9665 0.9665 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.41148879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78919181
PAW double counting = 5890.45966235 -5829.00970264
entropy T*S EENTRO = 0.01461732
eigenvalues EBANDS = -566.67112830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36255683 eV
energy without entropy = -91.37717415 energy(sigma->0) = -91.36742927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3878729E-04 (-0.9245429E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0621511 magnetization
Broyden mixing:
rms(total) = 0.21808E-03 rms(broyden)= 0.21763E-03
rms(prec ) = 0.29746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
7.7620 4.6392 2.6934 2.6934 1.8532 1.8532 0.9955 0.9955 1.1723 1.1723
1.1054 1.1054 0.9312 0.9312 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.42150586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79006679
PAW double counting = 5890.72127834 -5829.27143237
entropy T*S EENTRO = 0.01461299
eigenvalues EBANDS = -566.66190692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36259561 eV
energy without entropy = -91.37720860 energy(sigma->0) = -91.36746661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1715815E-04 (-0.4694210E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0621882 magnetization
Broyden mixing:
rms(total) = 0.31128E-03 rms(broyden)= 0.31117E-03
rms(prec ) = 0.38934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0375
7.9053 4.8596 2.7834 2.7834 2.1001 1.8153 1.0242 1.0242 1.1995 1.1995
1.0995 1.0995 0.9111 0.9111 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.41267543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78953240
PAW double counting = 5890.49447938 -5829.04443984
entropy T*S EENTRO = 0.01461139
eigenvalues EBANDS = -566.67041209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36261277 eV
energy without entropy = -91.37722416 energy(sigma->0) = -91.36748323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2695863E-05 (-0.7201092E-07)
number of electron 49.9999962 magnetization
augmentation part 2.0621882 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.83114023
-Hartree energ DENC = -3035.41320277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78956881
PAW double counting = 5890.52490595 -5829.07487140
entropy T*S EENTRO = 0.01461276
eigenvalues EBANDS = -566.66992025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36261547 eV
energy without entropy = -91.37722823 energy(sigma->0) = -91.36748639
--------------------------------------------------------------------------------------------------------
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 -79.7041 2 -79.7177 3 -79.7085 4 -79.7387 5 -93.1414
6 -93.1446 7 -93.1507 8 -93.1685 9 -39.6772 10 -39.6521
11 -39.6962 12 -39.6433 13 -39.6864 14 -39.6884 15 -40.4411
16 -39.6945 17 -39.6845 18 -40.4440
E-fermi : -5.7205 XC(G=0): -2.6017 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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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
13.683 -16.766 -0.038 -0.019 0.003 0.048 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.038 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.086
0.003 -0.003 -0.037 0.065 -10.350 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.669 -0.086 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.134 0.065 -0.011 0.054 0.026 -0.004
0.576 0.140 0.125 0.061 -0.009 0.025 0.012 -0.002
0.134 0.125 2.261 -0.029 0.073 0.276 -0.018 0.051
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0.026 0.012 -0.018 0.289 -0.088 -0.005 0.043 -0.025
-0.004 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ 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 115.69812 1223.98302 -271.85209 -37.35788 -41.39039 -737.37777
Hartree 816.37009 1674.59062 544.45001 -33.26109 -25.86846 -475.95008
E(xc) -204.55060 -203.97314 -204.77030 0.04794 -0.09948 -0.67404
Local -1511.24077 -3456.69921 -861.03143 72.64834 63.30027 1187.39354
n-local 14.82644 14.16719 15.14839 -0.39897 0.36279 1.02574
augment 7.63865 6.97480 7.94312 0.00145 0.05141 0.80120
Kinetic 750.50168 730.68765 759.47834 -1.81057 3.48826 24.68386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2233286 -2.7360190 -3.1009126 -0.1307968 -0.1556070 -0.0975667
in kB -5.1643440 -4.3835876 -4.9682118 -0.2095596 -0.2493100 -0.1563191
external PRESSURE = -4.8387145 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.183E+03 0.582E+02 0.364E+02 -.199E+03 -.659E+02 -.101E+01 0.157E+02 0.772E+01 0.998E-04 0.342E-03 0.284E-03
-.126E+03 -.450E+02 0.164E+03 0.130E+03 0.468E+02 -.182E+03 -.399E+01 -.174E+01 0.185E+02 0.156E-03 0.256E-03 -.491E-03
0.814E+02 0.586E+02 -.189E+03 -.788E+02 -.645E+02 0.208E+03 -.268E+01 0.587E+01 -.192E+02 -.514E-04 -.529E-04 0.657E-03
0.874E+02 -.157E+03 0.160E+02 -.992E+02 0.166E+03 -.242E+02 0.119E+02 -.922E+01 0.806E+01 -.144E-03 0.299E-03 -.600E-04
0.114E+03 0.139E+03 -.181E+02 -.116E+03 -.142E+03 0.180E+02 0.244E+01 0.240E+01 0.231E+00 -.923E-03 0.438E-03 0.100E-02
-.166E+03 0.811E+02 0.403E+02 0.169E+03 -.822E+02 -.402E+02 -.344E+01 0.970E+00 -.312E-01 0.727E-03 0.101E-02 -.444E-03
0.107E+03 -.916E+02 -.132E+03 -.109E+03 0.933E+02 0.134E+03 0.160E+01 -.165E+01 -.211E+01 0.248E-03 -.351E-03 -.132E-03
-.758E+02 -.155E+03 0.579E+02 0.774E+02 0.158E+03 -.586E+02 -.171E+01 -.308E+01 0.820E+00 -.163E-03 -.401E-03 0.121E-05
0.901E+01 0.410E+02 -.308E+02 -.898E+01 -.436E+02 0.328E+02 -.404E-01 0.256E+01 -.194E+01 -.659E-04 -.513E-04 0.907E-04
0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.652E-01 0.201E+01 -.954E-04 0.813E-05 0.265E-04
-.292E+02 0.259E+02 0.396E+02 0.303E+02 -.274E+02 -.422E+02 -.116E+01 0.148E+01 0.262E+01 0.659E-04 0.133E-04 -.882E-04
-.454E+02 0.847E+01 -.283E+02 0.475E+02 -.843E+01 0.307E+02 -.209E+01 -.699E-01 -.235E+01 0.780E-04 0.506E-04 0.405E-04
0.507E+02 -.166E+02 -.873E+01 -.538E+02 0.172E+02 0.844E+01 0.310E+01 -.635E+00 0.297E+00 -.128E-04 -.114E-04 0.375E-04
-.614E+01 -.239E+02 -.486E+02 0.735E+01 0.251E+02 0.513E+02 -.122E+01 -.120E+01 -.269E+01 0.149E-04 0.887E-05 0.409E-04
0.573E+00 -.132E+02 0.211E+02 0.169E+01 0.167E+02 -.241E+02 -.223E+01 -.350E+01 0.294E+01 0.111E-04 -.437E-04 0.329E-04
0.311E+01 -.322E+02 0.426E+02 -.392E+01 0.339E+02 -.453E+02 0.820E+00 -.168E+01 0.264E+01 0.714E-05 0.115E-04 -.325E-04
-.390E+02 -.328E+02 -.184E+02 0.411E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.172E+01 -.199E-04 0.452E-06 0.785E-05
0.212E+02 0.615E+01 -.529E+01 -.235E+02 -.974E+01 0.826E+01 0.224E+01 0.353E+01 -.292E+01 0.443E-04 0.141E-05 0.192E-04
-----------------------------------------------------------------------------------------------
-.275E+01 -.839E+01 -.128E+02 -.462E-13 0.480E-13 0.639E-13 0.273E+01 0.838E+01 0.129E+02 -.226E-04 0.153E-02 0.993E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71921 2.15854 4.93960 0.105362 0.022266 -0.053224
5.69107 4.51846 4.02203 -0.040591 0.076303 0.006931
3.22976 3.49380 6.76966 0.001264 -0.071371 -0.022297
3.75085 5.78127 5.43321 0.121036 0.067524 -0.127229
3.33386 2.15077 5.81802 -0.050738 0.049289 0.071781
6.05857 2.97546 4.44663 -0.025405 -0.072963 0.028231
2.99582 5.12083 6.73119 -0.023925 0.008656 0.027907
5.11241 5.97343 4.52494 -0.094027 -0.039868 0.052663
3.35057 0.96793 6.71522 -0.003911 0.014528 -0.000046
2.18330 2.12328 4.87021 0.012459 -0.014051 0.018546
6.59402 2.29197 3.24333 -0.008123 -0.010811 0.004909
7.04882 3.00904 5.56042 0.001403 -0.025307 0.004826
1.54418 5.41753 6.59407 0.012705 -0.003242 0.006411
3.56644 5.68340 7.98455 -0.008805 -0.013825 0.004613
3.17914 9.08347 4.28408 0.038858 0.079568 -0.065532
4.74115 6.74639 3.31526 0.016875 0.008771 0.000329
6.15060 6.66326 5.34396 -0.008265 -0.016584 -0.013088
2.85109 8.56635 4.71421 -0.046174 -0.058885 0.054268
-----------------------------------------------------------------------------------
total drift: -0.019229 -0.008757 0.013124
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3626154672 eV
energy without entropy= -91.3772282264 energy(sigma->0) = -91.36748639
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.671 0.956 0.306 1.934
7 0.673 0.957 0.307 1.938
8 0.672 0.953 0.303 1.928
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.494
User time (sec): 157.794
System time (sec): 0.700
Elapsed time (sec): 158.641
Maximum memory used (kb): 890528.
Average memory used (kb): N/A
Minor page faults: 131025
Major page faults: 0
Voluntary context switches: 2589