iterations/neb0_image08_iter248_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:04:58
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 0.473 0.224 0.494- 6 1.63 5 1.64
2 0.591 0.455 0.422- 8 1.64 6 1.64
3 0.315 0.350 0.674- 5 1.65 7 1.65
4 0.371 0.572 0.530- 7 1.64 8 1.64
5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.296 0.452- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.300 0.514 0.666- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.511 0.596 0.447- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.333 0.098 0.664- 5 1.48
10 0.220 0.213 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.711 0.282 0.564- 6 1.49
13 0.157 0.553 0.659- 7 1.48
14 0.366 0.569 0.788- 7 1.49
15 0.312 0.913 0.474- 18 0.75
16 0.473 0.653 0.315- 8 1.49
17 0.598 0.687 0.526- 8 1.49
18 0.273 0.849 0.472- 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)
0.472729330 0.223502770 0.493550980
0.591038300 0.455338650 0.421974480
0.314593550 0.350146160 0.673533090
0.371124540 0.571795020 0.530194090
0.331586460 0.218077480 0.576888250
0.613585050 0.295592020 0.452406650
0.300031100 0.514042740 0.666450320
0.510590770 0.595924920 0.446991590
0.332782490 0.098488400 0.664314310
0.220251470 0.212520920 0.478472470
0.662990090 0.230879600 0.328603390
0.710562220 0.281925010 0.564196600
0.156977230 0.552683390 0.658608660
0.366413280 0.569044670 0.787707490
0.311800810 0.912957000 0.474020830
0.472731860 0.652795590 0.314891390
0.597688490 0.687347930 0.525880170
0.272609180 0.849455610 0.472372980
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)
0.47272933 0.22350277 0.49355098
0.59103830 0.45533865 0.42197448
0.31459355 0.35014616 0.67353309
0.37112454 0.57179502 0.53019409
0.33158646 0.21807748 0.57688825
0.61358505 0.29559202 0.45240665
0.30003110 0.51404274 0.66645032
0.51059077 0.59592492 0.44699159
0.33278249 0.09848840 0.66431431
0.22025147 0.21252092 0.47847247
0.66299009 0.23087960 0.32860339
0.71056222 0.28192501 0.56419660
0.15697723 0.55268339 0.65860866
0.36641328 0.56904467 0.78770749
0.31180081 0.91295700 0.47402083
0.47273186 0.65279559 0.31489139
0.59768849 0.68734793 0.52588017
0.27260918 0.84945561 0.47237298
position of ions in cartesian coordinates (Angst):
4.72729330 2.23502770 4.93550980
5.91038300 4.55338650 4.21974480
3.14593550 3.50146160 6.73533090
3.71124540 5.71795020 5.30194090
3.31586460 2.18077480 5.76888250
6.13585050 2.95592020 4.52406650
3.00031100 5.14042740 6.66450320
5.10590770 5.95924920 4.46991590
3.32782490 0.98488400 6.64314310
2.20251470 2.12520920 4.78472470
6.62990090 2.30879600 3.28603390
7.10562220 2.81925010 5.64196600
1.56977230 5.52683390 6.58608660
3.66413280 5.69044670 7.87707490
3.11800810 9.12957000 4.74020830
4.72731860 6.52795590 3.14891390
5.97688490 6.87347930 5.25880170
2.72609180 8.49455610 4.72372980
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4060 (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) : 0.3746110E+03 (-0.1428683E+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 = 1078.28837036
-Hartree energ DENC = -2868.53400470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11522937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00542330
eigenvalues EBANDS = -267.98884374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.61099259 eV
energy without entropy = 374.60556929 energy(sigma->0) = 374.60918482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707828E+03 (-0.3583246E+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 = 1078.28837036
-Hartree energ DENC = -2868.53400470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11522937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00194167
eigenvalues EBANDS = -638.76813910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.82821559 eV
energy without entropy = 3.82627392 energy(sigma->0) = 3.82756837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1006273E+03 (-0.1003058E+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 = 1078.28837036
-Hartree energ DENC = -2868.53400470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11522937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01463610
eigenvalues EBANDS = -739.40811097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79906184 eV
energy without entropy = -96.81369795 energy(sigma->0) = -96.80394055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4503070E+01 (-0.4490726E+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 = 1078.28837036
-Hartree energ DENC = -2868.53400470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11522937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01726294
eigenvalues EBANDS = -743.91380775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30213179 eV
energy without entropy = -101.31939472 energy(sigma->0) = -101.30788610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8673379E-01 (-0.8668592E-01)
number of electron 50.0000017 magnetization
augmentation part 2.7055846 magnetization
Broyden mixing:
rms(total) = 0.22803E+01 rms(broyden)= 0.22794E+01
rms(prec ) = 0.27834E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -2868.53400470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11522937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01693745
eigenvalues EBANDS = -744.00021606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38886558 eV
energy without entropy = -101.40580303 energy(sigma->0) = -101.39451140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8717685E+01 (-0.3099503E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1374567 magnetization
Broyden mixing:
rms(total) = 0.11937E+01 rms(broyden)= 0.11933E+01
rms(prec ) = 0.13262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
1.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -2970.74934150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97488943
PAW double counting = 3168.91866793 -3107.32261815
entropy T*S EENTRO = 0.01932450
eigenvalues EBANDS = -638.43562386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67118010 eV
energy without entropy = -92.69050460 energy(sigma->0) = -92.67762160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8771077E+00 (-0.1730526E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0509435 magnetization
Broyden mixing:
rms(total) = 0.48017E+00 rms(broyden)= 0.48011E+00
rms(prec ) = 0.58344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
1.1145 1.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -2997.45446625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18247307
PAW double counting = 4905.57802716 -4844.11561161
entropy T*S EENTRO = 0.01654108
eigenvalues EBANDS = -612.92455740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79407240 eV
energy without entropy = -91.81061349 energy(sigma->0) = -91.79958610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764622E+00 (-0.5438826E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0691047 magnetization
Broyden mixing:
rms(total) = 0.16177E+00 rms(broyden)= 0.16176E+00
rms(prec ) = 0.22001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.1942 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3013.08079365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49364575
PAW double counting = 5687.82443776 -5626.37646076
entropy T*S EENTRO = 0.01452148
eigenvalues EBANDS = -598.21648234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41761021 eV
energy without entropy = -91.43213168 energy(sigma->0) = -91.42245070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7948748E-01 (-0.1331705E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0721767 magnetization
Broyden mixing:
rms(total) = 0.42002E-01 rms(broyden)= 0.41981E-01
rms(prec ) = 0.84337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
2.4432 1.1024 1.1024 1.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3028.63916014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48946881
PAW double counting = 5989.62951473 -5928.23348485
entropy T*S EENTRO = 0.01437148
eigenvalues EBANDS = -583.52235431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33812273 eV
energy without entropy = -91.35249421 energy(sigma->0) = -91.34291322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7932339E-02 (-0.4629725E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0609913 magnetization
Broyden mixing:
rms(total) = 0.30816E-01 rms(broyden)= 0.30804E-01
rms(prec ) = 0.52997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
2.5146 2.5146 0.9539 1.1726 1.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3038.65422804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88664615
PAW double counting = 6004.26517107 -5942.88589461
entropy T*S EENTRO = 0.01481867
eigenvalues EBANDS = -573.88022519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33019039 eV
energy without entropy = -91.34500906 energy(sigma->0) = -91.33512995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4901486E-02 (-0.1543725E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0692167 magnetization
Broyden mixing:
rms(total) = 0.15852E-01 rms(broyden)= 0.15842E-01
rms(prec ) = 0.30116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
2.8346 1.9896 1.9896 0.9389 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3039.66718396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77753310
PAW double counting = 5917.45015963 -5856.02074032
entropy T*S EENTRO = 0.01480224
eigenvalues EBANDS = -572.81318412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33509187 eV
energy without entropy = -91.34989412 energy(sigma->0) = -91.34002596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2802949E-02 (-0.2873053E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0692938 magnetization
Broyden mixing:
rms(total) = 0.11524E-01 rms(broyden)= 0.11524E-01
rms(prec ) = 0.19409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
3.7145 2.4791 2.1913 1.1696 1.1696 0.9311 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3042.61453783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88360828
PAW double counting = 5941.78153220 -5880.35166399
entropy T*S EENTRO = 0.01478916
eigenvalues EBANDS = -569.97514420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33789482 eV
energy without entropy = -91.35268399 energy(sigma->0) = -91.34282454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3657871E-02 (-0.2793184E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0652454 magnetization
Broyden mixing:
rms(total) = 0.55865E-02 rms(broyden)= 0.55800E-02
rms(prec ) = 0.94682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
4.2368 2.4068 2.3367 1.3893 0.9602 1.0683 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.56857611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91828937
PAW double counting = 5948.20624077 -5886.78096344
entropy T*S EENTRO = 0.01488347
eigenvalues EBANDS = -568.05494830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34155269 eV
energy without entropy = -91.35643616 energy(sigma->0) = -91.34651385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3088175E-02 (-0.8396869E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0669432 magnetization
Broyden mixing:
rms(total) = 0.26193E-02 rms(broyden)= 0.26166E-02
rms(prec ) = 0.48783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9656
5.7004 2.7140 2.3391 1.7295 0.9261 1.0462 1.0462 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.70277949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90047512
PAW double counting = 5945.06874284 -5883.63973259
entropy T*S EENTRO = 0.01492595
eigenvalues EBANDS = -567.90979425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34464087 eV
energy without entropy = -91.35956682 energy(sigma->0) = -91.34961619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1442320E-02 (-0.1746549E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0664889 magnetization
Broyden mixing:
rms(total) = 0.19537E-02 rms(broyden)= 0.19532E-02
rms(prec ) = 0.32877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
6.0655 2.7625 2.1193 2.1193 0.9487 0.9487 1.1475 1.1475 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.95151324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90601013
PAW double counting = 5947.51496724 -5886.08865421
entropy T*S EENTRO = 0.01492639
eigenvalues EBANDS = -567.66534104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34608319 eV
energy without entropy = -91.36100958 energy(sigma->0) = -91.35105865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1046541E-02 (-0.1395481E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0668387 magnetization
Broyden mixing:
rms(total) = 0.10070E-02 rms(broyden)= 0.10057E-02
rms(prec ) = 0.18275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0478
6.9308 3.3305 2.5796 1.9862 1.4217 1.1586 1.1586 0.9405 0.9405 1.0394
1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.85736571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89708075
PAW double counting = 5943.56459944 -5882.13650098
entropy T*S EENTRO = 0.01489288
eigenvalues EBANDS = -567.75335767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34712973 eV
energy without entropy = -91.36202261 energy(sigma->0) = -91.35209402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.4851167E-03 (-0.4264486E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0667297 magnetization
Broyden mixing:
rms(total) = 0.10638E-02 rms(broyden)= 0.10637E-02
rms(prec ) = 0.14288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
7.1296 3.5024 2.5586 2.1427 1.7839 1.1469 1.1469 0.9172 0.9607 0.9607
1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.89532822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89932868
PAW double counting = 5945.17118570 -5883.74370023
entropy T*S EENTRO = 0.01489695
eigenvalues EBANDS = -567.71751928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34761485 eV
energy without entropy = -91.36251179 energy(sigma->0) = -91.35258050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1726956E-03 (-0.2253206E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0666847 magnetization
Broyden mixing:
rms(total) = 0.44681E-03 rms(broyden)= 0.44635E-03
rms(prec ) = 0.62177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1178
7.4929 4.3182 2.5828 2.5828 1.7685 1.1283 1.1283 1.1672 1.1672 1.2790
0.9750 0.9750 0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.86006133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89765798
PAW double counting = 5943.97326632 -5882.54551595
entropy T*S EENTRO = 0.01491293
eigenvalues EBANDS = -567.75156905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34778754 eV
energy without entropy = -91.36270047 energy(sigma->0) = -91.35275852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.9006076E-04 (-0.1134400E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0666295 magnetization
Broyden mixing:
rms(total) = 0.33254E-03 rms(broyden)= 0.33240E-03
rms(prec ) = 0.43072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0864
7.7125 4.4839 2.6680 2.4877 1.8285 1.5875 1.1206 1.1206 1.1579 1.1579
0.9540 0.9540 0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.85250218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89750429
PAW double counting = 5944.08566349 -5882.65801288
entropy T*S EENTRO = 0.01491440
eigenvalues EBANDS = -567.75896628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34787760 eV
energy without entropy = -91.36279200 energy(sigma->0) = -91.35284907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1734214E-04 (-0.2505670E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0665710 magnetization
Broyden mixing:
rms(total) = 0.20836E-03 rms(broyden)= 0.20828E-03
rms(prec ) = 0.27681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0591
7.7473 4.6340 2.5917 2.5917 1.9274 1.2031 1.2031 1.3520 1.3520 1.1790
1.1790 1.0766 0.9298 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.86452676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89826449
PAW double counting = 5944.54021590 -5883.11272603
entropy T*S EENTRO = 0.01491141
eigenvalues EBANDS = -567.74755552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34789495 eV
energy without entropy = -91.36280636 energy(sigma->0) = -91.35286542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1251292E-04 (-0.2722179E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0665360 magnetization
Broyden mixing:
rms(total) = 0.17087E-03 rms(broyden)= 0.17071E-03
rms(prec ) = 0.22212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0870
7.9467 5.0534 2.9972 2.7015 2.0724 1.8879 1.1776 1.1776 1.2141 1.2141
1.1627 1.1627 0.9470 0.9470 0.9172 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.86533786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89836542
PAW double counting = 5944.39203434 -5882.96456007
entropy T*S EENTRO = 0.01490506
eigenvalues EBANDS = -567.74683591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34790746 eV
energy without entropy = -91.36281251 energy(sigma->0) = -91.35287581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3081731E-05 (-0.9989962E-07)
number of electron 50.0000014 magnetization
augmentation part 2.0665360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.28837036
-Hartree energ DENC = -3044.86340959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89822209
PAW double counting = 5944.32243422 -5882.89492770
entropy T*S EENTRO = 0.01490566
eigenvalues EBANDS = -567.74865678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34791054 eV
energy without entropy = -91.36281620 energy(sigma->0) = -91.35287909
--------------------------------------------------------------------------------------------------------
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 -79.7400 2 -79.7250 3 -79.7219 4 -79.7615 5 -93.1422
6 -93.1401 7 -93.1658 8 -93.1469 9 -39.6943 10 -39.6651
11 -39.6825 12 -39.6552 13 -39.7159 14 -39.7169 15 -40.4759
16 -39.6581 17 -39.6560 18 -40.4733
E-fermi : -5.7081 XC(G=0): -2.5987 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3525 2.00000
2 -23.8339 2.00000
3 -23.8077 2.00000
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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
13.689 -16.774 -0.032 -0.021 -0.001 0.041 0.026 0.001
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total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.115 0.070 0.002 0.046 0.028 0.001
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0.001 0.000 0.051 -0.083 0.430 0.015 -0.023 0.082
------------------------ 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 263.36056 1201.58956 -386.66381 -38.74418 -54.52670 -710.81788
Hartree 929.02528 1656.79988 459.03266 -34.17620 -38.51634 -461.83535
E(xc) -204.59413 -204.06305 -205.02772 0.08225 -0.03445 -0.60084
Local -1767.86540 -3415.58734 -665.44698 76.02268 91.59217 1149.30465
n-local 14.73294 13.82858 15.57609 -0.71860 0.20236 0.91055
augment 7.54984 7.03318 8.04020 0.02173 0.03119 0.74400
Kinetic 747.86109 730.44120 764.17057 -2.22790 1.15641 21.89962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3967523 -2.4249258 -2.7859421 0.2597803 -0.0953698 -0.3952640
in kB -3.8400222 -3.8851612 -4.4635733 0.4162141 -0.1527993 -0.6332830
external PRESSURE = -4.0629189 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.178E+03 0.634E+02 0.296E+02 -.191E+03 -.718E+02 0.165E+00 0.132E+02 0.841E+01 0.855E-04 -.205E-03 -.599E-04
-.165E+03 -.531E+02 0.122E+03 0.176E+03 0.566E+02 -.133E+03 -.113E+02 -.353E+01 0.111E+02 0.282E-03 0.202E-03 -.408E-03
0.959E+02 0.590E+02 -.191E+03 -.961E+02 -.651E+02 0.211E+03 0.199E+00 0.622E+01 -.202E+02 -.169E-03 0.494E-04 0.221E-03
0.993E+02 -.148E+03 0.382E+02 -.113E+03 0.154E+03 -.489E+02 0.136E+02 -.684E+01 0.106E+02 -.158E-03 0.219E-03 -.412E-04
0.112E+03 0.141E+03 -.119E+02 -.115E+03 -.144E+03 0.117E+02 0.255E+01 0.252E+01 0.191E+00 -.213E-03 -.247E-03 0.418E-04
-.164E+03 0.883E+02 0.385E+02 0.167E+03 -.901E+02 -.385E+02 -.298E+01 0.185E+01 -.306E-01 0.115E-03 0.971E-03 -.291E-03
0.100E+03 -.973E+02 -.133E+03 -.102E+03 0.993E+02 0.135E+03 0.140E+01 -.203E+01 -.204E+01 0.648E-04 0.392E-03 -.108E-03
-.655E+02 -.156E+03 0.720E+02 0.664E+02 0.159E+03 -.728E+02 -.917E+00 -.308E+01 0.678E+00 0.219E-03 -.715E-03 -.954E-04
0.909E+01 0.414E+02 -.302E+02 -.906E+01 -.440E+02 0.322E+02 -.236E-01 0.261E+01 -.191E+01 -.173E-04 -.594E-04 0.310E-04
0.440E+02 0.160E+02 0.287E+02 -.464E+02 -.162E+02 -.309E+02 0.238E+01 0.130E+00 0.210E+01 -.287E-04 -.121E-04 -.309E-05
-.280E+02 0.257E+02 0.407E+02 0.291E+02 -.271E+02 -.435E+02 -.107E+01 0.141E+01 0.270E+01 0.394E-05 0.249E-04 -.435E-04
-.436E+02 0.131E+02 -.291E+02 0.458E+02 -.134E+02 0.315E+02 -.208E+01 0.292E+00 -.239E+01 0.210E-04 0.438E-04 0.136E-04
0.496E+02 -.191E+02 -.105E+02 -.528E+02 0.199E+02 0.104E+02 0.309E+01 -.845E+00 0.181E+00 0.833E-05 0.142E-04 0.270E-04
-.905E+01 -.243E+02 -.485E+02 0.105E+02 0.255E+02 0.511E+02 -.141E+01 -.117E+01 -.260E+01 0.336E-05 0.386E-04 0.360E-04
-.120E+01 -.149E+02 0.595E+01 0.396E+01 0.193E+02 -.585E+01 -.268E+01 -.433E+01 -.109E+00 0.171E-04 -.278E-04 0.155E-04
0.441E+01 -.280E+02 0.467E+02 -.518E+01 0.292E+02 -.495E+02 0.826E+00 -.122E+01 0.284E+01 0.207E-04 -.139E-04 -.213E-04
-.339E+02 -.379E+02 -.165E+02 0.358E+02 0.399E+02 0.182E+02 -.185E+01 -.195E+01 -.168E+01 -.221E-04 -.152E-04 -.124E-04
0.232E+02 0.841E+01 0.666E+01 -.260E+02 -.129E+02 -.679E+01 0.269E+01 0.436E+01 0.114E+00 0.499E-04 0.140E-04 0.197E-04
-----------------------------------------------------------------------------------------------
-.262E+01 -.762E+01 -.797E+01 -.711E-14 0.110E-12 -.302E-13 0.259E+01 0.758E+01 0.797E+01 0.284E-03 0.673E-03 -.678E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72729 2.23503 4.93551 -0.116829 -0.098462 0.026496
5.91038 4.55339 4.21974 0.009549 -0.024724 -0.007614
3.14594 3.50146 6.73533 -0.018438 0.056488 -0.004309
3.71125 5.71795 5.30194 -0.029641 -0.027478 0.011334
3.31586 2.18077 5.76888 -0.004224 -0.004767 0.022924
6.13585 2.95592 4.52407 0.051697 0.086575 -0.044731
3.00031 5.14043 6.66450 -0.018257 -0.044564 0.043548
5.10591 5.95925 4.46992 0.029042 0.097612 -0.080889
3.32782 0.98488 6.64314 0.012240 -0.028503 0.059462
2.20251 2.12521 4.78472 -0.024754 0.012875 -0.032683
6.62990 2.30880 3.28603 0.026580 -0.007020 -0.052837
7.10562 2.81925 5.64197 0.039391 -0.005391 0.048955
1.56977 5.52683 6.58609 -0.053641 -0.024967 0.032547
3.66413 5.69045 7.87707 0.009248 0.015288 -0.005670
3.11801 9.12957 4.74021 0.085659 0.132323 -0.005505
4.72732 6.52796 3.14891 0.049407 -0.003266 0.032368
5.97688 6.87348 5.25880 0.039364 0.008686 -0.028726
2.72609 8.49456 4.72373 -0.086396 -0.140706 -0.014667
-----------------------------------------------------------------------------------
total drift: -0.027347 -0.033149 -0.001103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3479105410 eV
energy without entropy= -91.3628161989 energy(sigma->0) = -91.35287909
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.983 0.005 4.221
2 1.234 2.980 0.005 4.218
3 1.238 2.969 0.005 4.212
4 1.236 2.976 0.005 4.217
5 0.673 0.958 0.308 1.939
6 0.671 0.959 0.312 1.943
7 0.674 0.958 0.305 1.937
8 0.672 0.957 0.309 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.566
User time (sec): 156.738
System time (sec): 0.828
Elapsed time (sec): 157.783
Maximum memory used (kb): 889180.
Average memory used (kb): N/A
Minor page faults: 180158
Major page faults: 0
Voluntary context switches: 3230