iterations/neb0_image07_iter138_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 02:55:14
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 0.470 0.232 0.493- 5 1.64 6 1.65
2 0.587 0.468 0.415- 8 1.64 6 1.65
3 0.317 0.352 0.679- 7 1.65 5 1.65
4 0.360 0.565 0.522- 7 1.63 8 1.64
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.610 0.308 0.449- 11 1.49 12 1.49 1 1.65 2 1.65
7 0.296 0.514 0.663- 13 1.48 14 1.49 4 1.63 3 1.65
8 0.501 0.604 0.447- 17 1.48 16 1.49 2 1.64 4 1.64
9 0.333 0.099 0.660- 5 1.48
10 0.216 0.219 0.482- 5 1.49
11 0.660 0.237 0.328- 6 1.49
12 0.707 0.300 0.562- 6 1.49
13 0.151 0.545 0.659- 7 1.48
14 0.365 0.582 0.776- 7 1.49
15 0.348 0.857 0.461- 18 0.74
16 0.456 0.672 0.322- 8 1.49
17 0.585 0.693 0.531- 8 1.48
18 0.317 0.804 0.504- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470062760 0.232443950 0.492774550
0.586962360 0.467941540 0.414678400
0.316864260 0.351807730 0.679253500
0.360183620 0.565082420 0.521726430
0.330356330 0.222381600 0.578229290
0.609748200 0.307988700 0.449058670
0.295606640 0.514349060 0.663100810
0.501053840 0.603904600 0.446999100
0.333231090 0.098827070 0.659805530
0.216051910 0.218807820 0.482280990
0.659980220 0.236569660 0.328477360
0.707178850 0.300009370 0.561822010
0.150723000 0.544750330 0.659020560
0.365490920 0.581920780 0.775548500
0.348475000 0.856564390 0.461275270
0.455946120 0.671946620 0.322033140
0.584885400 0.692731980 0.531162950
0.317285540 0.804490250 0.503810850
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)
0.47006276 0.23244395 0.49277455
0.58696236 0.46794154 0.41467840
0.31686426 0.35180773 0.67925350
0.36018362 0.56508242 0.52172643
0.33035633 0.22238160 0.57822929
0.60974820 0.30798870 0.44905867
0.29560664 0.51434906 0.66310081
0.50105384 0.60390460 0.44699910
0.33323109 0.09882707 0.65980553
0.21605191 0.21880782 0.48228099
0.65998022 0.23656966 0.32847736
0.70717885 0.30000937 0.56182201
0.15072300 0.54475033 0.65902056
0.36549092 0.58192078 0.77554850
0.34847500 0.85656439 0.46127527
0.45594612 0.67194662 0.32203314
0.58488540 0.69273198 0.53116295
0.31728554 0.80449025 0.50381085
position of ions in cartesian coordinates (Angst):
4.70062760 2.32443950 4.92774550
5.86962360 4.67941540 4.14678400
3.16864260 3.51807730 6.79253500
3.60183620 5.65082420 5.21726430
3.30356330 2.22381600 5.78229290
6.09748200 3.07988700 4.49058670
2.95606640 5.14349060 6.63100810
5.01053840 6.03904600 4.46999100
3.33231090 0.98827070 6.59805530
2.16051910 2.18807820 4.82280990
6.59980220 2.36569660 3.28477360
7.07178850 3.00009370 5.61822010
1.50723000 5.44750330 6.59020560
3.65490920 5.81920780 7.75548500
3.48475000 8.56564390 4.61275270
4.55946120 6.71946620 3.22033140
5.84885400 6.92731980 5.31162950
3.17285540 8.04490250 5.03810850
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4061 (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) : 0.3760115E+03 (-0.1428514E+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 = 1108.79209563
-Hartree energ DENC = -2899.26037059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25393603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00732918
eigenvalues EBANDS = -266.49162188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.01152800 eV
energy without entropy = 376.01885718 energy(sigma->0) = 376.01397106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3720331E+03 (-0.3598190E+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 = 1108.79209563
-Hartree energ DENC = -2899.26037059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25393603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00914006
eigenvalues EBANDS = -638.54118956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97842955 eV
energy without entropy = 3.96928950 energy(sigma->0) = 3.97538287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1004962E+03 (-0.1001469E+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 = 1108.79209563
-Hartree energ DENC = -2899.26037059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25393603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01506094
eigenvalues EBANDS = -739.04334494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.51780495 eV
energy without entropy = -96.53286588 energy(sigma->0) = -96.52282526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4559108E+01 (-0.4545787E+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 = 1108.79209563
-Hartree energ DENC = -2899.26037059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25393603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01791690
eigenvalues EBANDS = -743.60530880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07691284 eV
energy without entropy = -101.09482974 energy(sigma->0) = -101.08288514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9062989E-01 (-0.9058931E-01)
number of electron 50.0000011 magnetization
augmentation part 2.6968918 magnetization
Broyden mixing:
rms(total) = 0.22706E+01 rms(broyden)= 0.22697E+01
rms(prec ) = 0.27719E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -2899.26037059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25393603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01759934
eigenvalues EBANDS = -743.69562112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16754273 eV
energy without entropy = -101.18514206 energy(sigma->0) = -101.17340917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8614785E+01 (-0.3065392E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1305837 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
1.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3000.82295481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05021602
PAW double counting = 3158.55312865 -3096.93890961
entropy T*S EENTRO = 0.01799703
eigenvalues EBANDS = -638.83948202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55275792 eV
energy without entropy = -92.57075495 energy(sigma->0) = -92.55875693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8648193E+00 (-0.1677873E+00)
number of electron 50.0000009 magnetization
augmentation part 2.0442486 magnetization
Broyden mixing:
rms(total) = 0.47985E+00 rms(broyden)= 0.47978E+00
rms(prec ) = 0.58385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1102 1.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3027.38707702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22157573
PAW double counting = 4883.37958033 -4821.89351370
entropy T*S EENTRO = 0.01631284
eigenvalues EBANDS = -613.45206361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68793861 eV
energy without entropy = -91.70425145 energy(sigma->0) = -91.69337622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3754876E+00 (-0.5442335E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0630132 magnetization
Broyden mixing:
rms(total) = 0.16325E+00 rms(broyden)= 0.16324E+00
rms(prec ) = 0.22226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1923 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3043.11728358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51897339
PAW double counting = 5653.71675406 -5592.24334966
entropy T*S EENTRO = 0.01469878
eigenvalues EBANDS = -598.62949085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31245103 eV
energy without entropy = -91.32714980 energy(sigma->0) = -91.31735062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8185989E-01 (-0.1285190E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0650651 magnetization
Broyden mixing:
rms(total) = 0.42489E-01 rms(broyden)= 0.42469E-01
rms(prec ) = 0.85577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
2.4442 1.0960 1.0960 1.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3058.88016058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51238650
PAW double counting = 5953.29710688 -5891.87759617
entropy T*S EENTRO = 0.01438523
eigenvalues EBANDS = -583.72395982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23059113 eV
energy without entropy = -91.24497636 energy(sigma->0) = -91.23538621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9012361E-02 (-0.4353831E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0548189 magnetization
Broyden mixing:
rms(total) = 0.29785E-01 rms(broyden)= 0.29773E-01
rms(prec ) = 0.52836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6680
2.5217 2.5217 0.9588 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3068.83392087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90191299
PAW double counting = 5967.19173742 -5905.78609225
entropy T*S EENTRO = 0.01451573
eigenvalues EBANDS = -574.13697860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22157877 eV
energy without entropy = -91.23609450 energy(sigma->0) = -91.22641735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4905265E-02 (-0.1396205E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0626747 magnetization
Broyden mixing:
rms(total) = 0.16440E-01 rms(broyden)= 0.16432E-01
rms(prec ) = 0.30699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
2.7767 1.9586 1.9586 0.9460 1.1509 1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3070.23403754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80360609
PAW double counting = 5877.85786900 -5816.40266216
entropy T*S EENTRO = 0.01457428
eigenvalues EBANDS = -572.69308053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22648404 eV
energy without entropy = -91.24105832 energy(sigma->0) = -91.23134213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2585249E-02 (-0.2643414E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0623959 magnetization
Broyden mixing:
rms(total) = 0.11339E-01 rms(broyden)= 0.11338E-01
rms(prec ) = 0.19803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
3.5620 2.5500 2.0139 0.9550 1.0510 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3073.04514410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90504700
PAW double counting = 5902.66299996 -5841.20819586
entropy T*S EENTRO = 0.01453584
eigenvalues EBANDS = -569.98555895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22906929 eV
energy without entropy = -91.24360513 energy(sigma->0) = -91.23391457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3834625E-02 (-0.1977818E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0593186 magnetization
Broyden mixing:
rms(total) = 0.45917E-02 rms(broyden)= 0.45865E-02
rms(prec ) = 0.90214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8076
4.1333 2.4872 2.2618 0.9471 1.1701 1.1701 1.1455 1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3074.89129025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93189503
PAW double counting = 5906.61699459 -5845.16385067
entropy T*S EENTRO = 0.01453595
eigenvalues EBANDS = -568.16843539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23290391 eV
energy without entropy = -91.24743986 energy(sigma->0) = -91.23774923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2736265E-02 (-0.4203292E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0596326 magnetization
Broyden mixing:
rms(total) = 0.28505E-02 rms(broyden)= 0.28494E-02
rms(prec ) = 0.54561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9568
5.5599 2.6587 2.4776 1.4938 0.9197 1.1280 1.1280 1.1227 1.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.37233214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93478739
PAW double counting = 5908.86596651 -5847.41197986
entropy T*S EENTRO = 0.01459808
eigenvalues EBANDS = -567.69392697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23564018 eV
energy without entropy = -91.25023826 energy(sigma->0) = -91.24050620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2253165E-02 (-0.2389533E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0590760 magnetization
Broyden mixing:
rms(total) = 0.31680E-02 rms(broyden)= 0.31675E-02
rms(prec ) = 0.44178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9626
6.0862 2.7429 2.1619 2.1619 0.9534 0.9534 1.1600 1.1600 1.1231 1.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.68296548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93989852
PAW double counting = 5911.16135168 -5849.71025957
entropy T*S EENTRO = 0.01461279
eigenvalues EBANDS = -567.38777810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23789334 eV
energy without entropy = -91.25250613 energy(sigma->0) = -91.24276427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1049640E-02 (-0.2144707E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0601686 magnetization
Broyden mixing:
rms(total) = 0.13124E-02 rms(broyden)= 0.13106E-02
rms(prec ) = 0.20549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0449
6.9123 3.2753 2.5676 1.9554 1.3714 0.9406 0.9406 1.1498 1.1498 1.1155
1.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.47680452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92292915
PAW double counting = 5903.45121380 -5841.99717741
entropy T*S EENTRO = 0.01458396
eigenvalues EBANDS = -567.58093478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23894298 eV
energy without entropy = -91.25352694 energy(sigma->0) = -91.24380430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.4660352E-03 (-0.3623427E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0601364 magnetization
Broyden mixing:
rms(total) = 0.11373E-02 rms(broyden)= 0.11373E-02
rms(prec ) = 0.14856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0984
7.3232 3.7268 2.5872 2.3721 1.7773 1.1562 1.1562 1.1053 1.1053 0.9202
0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.50454111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92464286
PAW double counting = 5905.34101568 -5843.88750870
entropy T*S EENTRO = 0.01459481
eigenvalues EBANDS = -567.55485937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23940902 eV
energy without entropy = -91.25400382 energy(sigma->0) = -91.24427395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2365213E-03 (-0.3150344E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0599733 magnetization
Broyden mixing:
rms(total) = 0.58551E-03 rms(broyden)= 0.58527E-03
rms(prec ) = 0.75033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0874
7.4974 4.2457 2.5494 2.5494 1.7960 1.0763 1.0763 1.1551 1.1551 1.0882
1.0882 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.47447067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92350743
PAW double counting = 5905.62374323 -5844.17020882
entropy T*S EENTRO = 0.01460135
eigenvalues EBANDS = -567.58406487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23964554 eV
energy without entropy = -91.25424689 energy(sigma->0) = -91.24451266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4510881E-04 (-0.5198812E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0598545 magnetization
Broyden mixing:
rms(total) = 0.21281E-03 rms(broyden)= 0.21259E-03
rms(prec ) = 0.31265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0624
7.6605 4.4529 2.6836 2.3775 1.8675 1.1786 1.1786 1.1532 1.1532 1.2909
1.0108 1.0108 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.48576906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92430923
PAW double counting = 5906.31686383 -5844.86363077
entropy T*S EENTRO = 0.01459067
eigenvalues EBANDS = -567.57330138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23969065 eV
energy without entropy = -91.25428132 energy(sigma->0) = -91.24455421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2720446E-04 (-0.5568135E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0597863 magnetization
Broyden mixing:
rms(total) = 0.33443E-03 rms(broyden)= 0.33421E-03
rms(prec ) = 0.42997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0601
7.8532 4.6978 2.7466 2.4976 1.9219 1.9219 0.9855 0.9855 1.1597 1.1597
1.1082 1.1082 0.9380 0.9380 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.49487660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92493889
PAW double counting = 5906.57030602 -5845.11721534
entropy T*S EENTRO = 0.01458642
eigenvalues EBANDS = -567.56470405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23971785 eV
energy without entropy = -91.25430427 energy(sigma->0) = -91.24457999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1193613E-04 (-0.1616419E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0598019 magnetization
Broyden mixing:
rms(total) = 0.25417E-03 rms(broyden)= 0.25416E-03
rms(prec ) = 0.32023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0372
7.9704 4.8526 2.8007 2.7879 1.9766 1.9766 1.0430 1.0430 1.1509 1.1509
1.0974 1.0974 0.9233 0.9233 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.48985136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92469044
PAW double counting = 5906.49834425 -5845.04520382
entropy T*S EENTRO = 0.01459080
eigenvalues EBANDS = -567.56954691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23972979 eV
energy without entropy = -91.25432059 energy(sigma->0) = -91.24459339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.3439609E-05 (-0.1168039E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0598019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.79209563
-Hartree energ DENC = -3075.48729507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92455785
PAW double counting = 5906.44005201 -5844.98688947
entropy T*S EENTRO = 0.01459417
eigenvalues EBANDS = -567.57199955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23973323 eV
energy without entropy = -91.25432740 energy(sigma->0) = -91.24459795
--------------------------------------------------------------------------------------------------------
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 -79.6925 2 -79.7404 3 -79.7033 4 -79.7754 5 -93.1298
6 -93.1966 7 -93.1412 8 -93.1449 9 -39.6956 10 -39.6309
11 -39.6922 12 -39.6169 13 -39.7498 14 -39.7458 15 -40.5449
16 -39.5806 17 -39.7544 18 -40.6021
E-fermi : -5.7273 XC(G=0): -2.5766 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3693 2.00000
2 -23.8238 2.00000
3 -23.8017 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 245.16283 1197.82122 -334.19403 -56.16800 -100.54043 -718.70364
Hartree 917.45605 1657.68122 500.34790 -49.25401 -66.60381 -467.22289
E(xc) -204.61285 -204.09293 -204.92012 0.01201 -0.15719 -0.65523
Local -1739.49092 -3415.84483 -754.91596 107.79644 161.40854 1161.03591
n-local 15.25591 15.07454 14.41655 -0.16715 0.76288 1.29606
augment 7.49449 6.93352 7.98880 -0.06031 0.09605 0.70777
Kinetic 748.40626 732.28078 761.85585 -2.37935 4.83573 22.55928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7951738 -2.6134216 -1.8879670 -0.2203672 -0.1982256 -0.9827491
in kB -4.4783642 -4.1871649 -3.0248579 -0.3530674 -0.3175925 -1.5745384
external PRESSURE = -3.8967957 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.179E+03 0.658E+02 0.343E+02 -.192E+03 -.743E+02 -.337E+00 0.130E+02 0.833E+01 0.975E-04 -.166E-03 -.790E-04
-.169E+03 -.548E+02 0.132E+03 0.181E+03 0.586E+02 -.145E+03 -.125E+02 -.416E+01 0.126E+02 0.177E-03 0.683E-04 -.147E-03
0.840E+02 0.640E+02 -.207E+03 -.821E+02 -.704E+02 0.229E+03 -.189E+01 0.639E+01 -.223E+02 -.949E-04 -.145E-04 0.448E-03
0.115E+03 -.126E+03 0.530E+02 -.130E+03 0.128E+03 -.669E+02 0.150E+02 -.265E+01 0.139E+02 0.221E-03 0.173E-03 0.200E-03
0.112E+03 0.148E+03 -.111E+02 -.115E+03 -.150E+03 0.109E+02 0.242E+01 0.243E+01 0.117E+00 -.330E-04 0.259E-03 0.340E-03
-.162E+03 0.851E+02 0.399E+02 0.166E+03 -.872E+02 -.395E+02 -.354E+01 0.207E+01 -.280E+00 -.269E-04 0.198E-03 -.614E-04
0.104E+03 -.979E+02 -.135E+03 -.105E+03 0.100E+03 0.137E+03 0.107E+01 -.219E+01 -.135E+01 -.425E-05 -.465E-03 0.382E-03
-.664E+02 -.159E+03 0.646E+02 0.667E+02 0.162E+03 -.652E+02 -.437E+00 -.320E+01 0.134E+00 0.312E-03 -.629E-04 -.151E-03
0.887E+01 0.425E+02 -.278E+02 -.878E+01 -.453E+02 0.297E+02 -.592E-01 0.271E+01 -.177E+01 -.171E-04 -.544E-04 0.346E-04
0.445E+02 0.172E+02 0.278E+02 -.468E+02 -.173E+02 -.298E+02 0.240E+01 0.985E-01 0.202E+01 -.255E-04 -.723E-05 0.823E-05
-.282E+02 0.267E+02 0.396E+02 0.292E+02 -.282E+02 -.421E+02 -.107E+01 0.156E+01 0.257E+01 0.181E-04 -.145E-04 -.465E-04
-.440E+02 0.116E+02 -.291E+02 0.461E+02 -.118E+02 0.315E+02 -.206E+01 0.166E+00 -.237E+01 0.274E-04 0.209E-04 0.273E-04
0.508E+02 -.172E+02 -.116E+02 -.540E+02 0.179E+02 0.115E+02 0.316E+01 -.655E+00 0.972E-01 -.310E-04 -.136E-04 0.620E-04
-.961E+01 -.274E+02 -.475E+02 0.111E+02 0.288E+02 0.500E+02 -.150E+01 -.145E+01 -.241E+01 0.132E-04 0.211E-04 0.675E-04
-.820E-01 -.264E+02 0.181E+02 0.235E+01 0.304E+02 -.213E+02 -.216E+01 -.366E+01 0.299E+01 0.226E-04 0.113E-04 0.360E-04
0.553E+01 -.299E+02 0.457E+02 -.625E+01 0.312E+02 -.484E+02 0.103E+01 -.146E+01 0.262E+01 0.283E-04 0.442E-04 -.567E-04
-.338E+02 -.377E+02 -.190E+02 0.357E+02 0.397E+02 0.209E+02 -.182E+01 -.193E+01 -.180E+01 -.583E-05 0.283E-04 0.650E-05
0.217E+02 -.885E+01 -.878E+01 -.242E+02 0.508E+01 0.119E+02 0.224E+01 0.365E+01 -.297E+01 0.422E-04 0.654E-04 0.169E-04
-----------------------------------------------------------------------------------------------
0.142E+00 -.107E+02 -.102E+02 -.139E-12 0.444E-14 0.391E-13 -.133E+00 0.107E+02 0.102E+02 0.721E-03 0.917E-04 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70063 2.32444 4.92775 0.153533 0.086178 -0.113560
5.86962 4.67942 4.14678 -0.001034 -0.302196 -0.075248
3.16864 3.51808 6.79254 -0.063209 -0.023437 0.053355
3.60184 5.65082 5.21726 -0.009705 -0.033907 0.046049
3.30356 2.22382 5.78229 0.032887 -0.026101 -0.091123
6.09748 3.07989 4.49059 -0.084173 -0.015250 0.078952
2.95607 5.14349 6.63101 -0.062669 -0.113162 0.233461
5.01054 6.03905 4.46999 -0.132407 0.106666 -0.422076
3.33231 0.98827 6.59806 0.030380 -0.017784 0.100885
2.16052 2.18808 4.82281 0.047859 0.059566 0.014200
6.59980 2.36570 3.28477 -0.014522 0.152564 0.000945
7.07179 3.00009 5.61822 -0.035950 -0.013623 -0.028235
1.50723 5.44750 6.59021 -0.094790 0.038582 0.025185
3.65491 5.81921 7.75548 -0.025028 -0.026453 0.083951
3.48475 8.56564 4.61275 0.110118 0.358216 -0.177543
4.55946 6.71947 3.22033 0.306662 -0.159853 -0.013446
5.84885 6.92732 5.31163 0.033351 0.037854 0.103500
3.17286 8.04490 5.03811 -0.191304 -0.107861 0.180748
-----------------------------------------------------------------------------------
total drift: 0.009839 0.006456 0.014665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2397332270 eV
energy without entropy= -91.2543274013 energy(sigma->0) = -91.24459795
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.978 0.004 4.216
2 1.235 2.973 0.005 4.212
3 1.239 2.966 0.006 4.211
4 1.238 2.979 0.005 4.222
5 0.672 0.957 0.306 1.935
6 0.670 0.946 0.301 1.916
7 0.676 0.966 0.309 1.951
8 0.675 0.958 0.308 1.941
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.244
User time (sec): 155.444
System time (sec): 0.800
Elapsed time (sec): 156.436
Maximum memory used (kb): 891252.
Average memory used (kb): N/A
Minor page faults: 175678
Major page faults: 0
Voluntary context switches: 2585