iterations/neb0_image09_iter152_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:34:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 6 1.64 5 1.64
2 0.566 0.453 0.400- 8 1.64 6 1.65
3 0.325 0.350 0.678- 7 1.64 5 1.65
4 0.374 0.580 0.542- 8 1.64 7 1.65
5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.605 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.513 0.673- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.509 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.337 0.097 0.673- 5 1.49
10 0.218 0.213 0.490- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.704 0.304 0.556- 6 1.49
13 0.154 0.541 0.657- 7 1.49
14 0.355 0.570 0.798- 7 1.49
15 0.320 0.897 0.422- 18 0.74
16 0.473 0.678 0.332- 8 1.48
17 0.614 0.664 0.535- 8 1.49
18 0.294 0.855 0.477- 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)
0.471999380 0.216780640 0.494355340
0.566234800 0.452923980 0.400203210
0.324852000 0.350271030 0.677779320
0.373508460 0.579584240 0.542231960
0.333976130 0.215687640 0.583505170
0.604744440 0.299079390 0.444448260
0.298625710 0.512503300 0.672784590
0.509220650 0.598215370 0.451650420
0.336542420 0.096798070 0.672501270
0.218280410 0.212731730 0.489651670
0.659554190 0.229341280 0.325429130
0.703619520 0.303715650 0.555985320
0.153565270 0.540719370 0.656975750
0.354895570 0.570053100 0.797824960
0.320324120 0.897102810 0.421839600
0.472779020 0.677939330 0.332311660
0.613651920 0.664292060 0.534565230
0.293712110 0.854778940 0.477014930
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)
0.47199938 0.21678064 0.49435534
0.56623480 0.45292398 0.40020321
0.32485200 0.35027103 0.67777932
0.37350846 0.57958424 0.54223196
0.33397613 0.21568764 0.58350517
0.60474444 0.29907939 0.44444826
0.29862571 0.51250330 0.67278459
0.50922065 0.59821537 0.45165042
0.33654242 0.09679807 0.67250127
0.21828041 0.21273173 0.48965167
0.65955419 0.22934128 0.32542913
0.70361952 0.30371565 0.55598532
0.15356527 0.54071937 0.65697575
0.35489557 0.57005310 0.79782496
0.32032412 0.89710281 0.42183960
0.47277902 0.67793933 0.33231166
0.61365192 0.66429206 0.53456523
0.29371211 0.85477894 0.47701493
position of ions in cartesian coordinates (Angst):
4.71999380 2.16780640 4.94355340
5.66234800 4.52923980 4.00203210
3.24852000 3.50271030 6.77779320
3.73508460 5.79584240 5.42231960
3.33976130 2.15687640 5.83505170
6.04744440 2.99079390 4.44448260
2.98625710 5.12503300 6.72784590
5.09220650 5.98215370 4.51650420
3.36542420 0.96798070 6.72501270
2.18280410 2.12731730 4.89651670
6.59554190 2.29341280 3.25429130
7.03619520 3.03715650 5.55985320
1.53565270 5.40719370 6.56975750
3.54895570 5.70053100 7.97824960
3.20324120 8.97102810 4.21839600
4.72779020 6.77939330 3.32311660
6.13651920 6.64292060 5.34565230
2.93712110 8.54778940 4.77014930
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743755E+03 (-0.1428239E+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 = 1072.00448918
-Hartree energ DENC = -2863.25857507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07105969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942247
eigenvalues EBANDS = -267.18575707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37545718 eV
energy without entropy = 374.35603472 energy(sigma->0) = 374.36898303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710654E+03 (-0.3582135E+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 = 1072.00448918
-Hartree energ DENC = -2863.25857507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07105969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145647
eigenvalues EBANDS = -638.23318679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31006147 eV
energy without entropy = 3.30860500 energy(sigma->0) = 3.30957598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001305E+03 (-0.9980034E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -2863.25857507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07105969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01460155
eigenvalues EBANDS = -738.37685666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82046332 eV
energy without entropy = -96.83506487 energy(sigma->0) = -96.82533050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4455048E+01 (-0.4444730E+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 = 1072.00448918
-Hartree energ DENC = -2863.25857507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07105969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851777
eigenvalues EBANDS = -742.83582105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27551149 eV
energy without entropy = -101.29402927 energy(sigma->0) = -101.28168408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8639645E-01 (-0.8635700E-01)
number of electron 49.9999936 magnetization
augmentation part 2.7010556 magnetization
Broyden mixing:
rms(total) = 0.22716E+01 rms(broyden)= 0.22707E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -2863.25857507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07105969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01813791
eigenvalues EBANDS = -742.92183764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36190795 eV
energy without entropy = -101.38004585 energy(sigma->0) = -101.36795391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8681112E+01 (-0.3098436E+01)
number of electron 49.9999944 magnetization
augmentation part 2.1322674 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11917E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -2965.36173476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91549935
PAW double counting = 3156.94284514 -3095.33634112
entropy T*S EENTRO = 0.01741157
eigenvalues EBANDS = -637.49811602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68079546 eV
energy without entropy = -92.69820703 energy(sigma->0) = -92.68659932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8729233E+00 (-0.1733611E+00)
number of electron 49.9999946 magnetization
augmentation part 2.0462654 magnetization
Broyden mixing:
rms(total) = 0.47968E+00 rms(broyden)= 0.47962E+00
rms(prec ) = 0.58369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1127 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -2991.79547851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10139399
PAW double counting = 4875.49149073 -4814.01060176
entropy T*S EENTRO = 0.01535890
eigenvalues EBANDS = -612.24967593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80787220 eV
energy without entropy = -91.82323111 energy(sigma->0) = -91.81299184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3773945E+00 (-0.5446945E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0650792 magnetization
Broyden mixing:
rms(total) = 0.16311E+00 rms(broyden)= 0.16310E+00
rms(prec ) = 0.22228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1954 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3007.46486026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40736744
PAW double counting = 5644.42197946 -5582.95356803
entropy T*S EENTRO = 0.01405316
eigenvalues EBANDS = -597.49508987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43047772 eV
energy without entropy = -91.44453088 energy(sigma->0) = -91.43516211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8222454E-01 (-0.1322374E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0672594 magnetization
Broyden mixing:
rms(total) = 0.42469E-01 rms(broyden)= 0.42448E-01
rms(prec ) = 0.85600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
2.4345 1.0961 1.0961 1.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3023.25692051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41309637
PAW double counting = 5946.91419042 -5885.49895359
entropy T*S EENTRO = 0.01398431
eigenvalues EBANDS = -582.57329055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34825318 eV
energy without entropy = -91.36223748 energy(sigma->0) = -91.35291461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8474572E-02 (-0.4459781E-02)
number of electron 49.9999946 magnetization
augmentation part 2.0567042 magnetization
Broyden mixing:
rms(total) = 0.29991E-01 rms(broyden)= 0.29978E-01
rms(prec ) = 0.53071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
2.4729 2.4729 0.9478 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3033.14471547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79926895
PAW double counting = 5958.22723493 -5896.82679566
entropy T*S EENTRO = 0.01433714
eigenvalues EBANDS = -573.04874886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33977860 eV
energy without entropy = -91.35411574 energy(sigma->0) = -91.34455765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4308001E-02 (-0.1194957E-02)
number of electron 49.9999946 magnetization
augmentation part 2.0634684 magnetization
Broyden mixing:
rms(total) = 0.13373E-01 rms(broyden)= 0.13365E-01
rms(prec ) = 0.29431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
2.7907 1.9234 1.9234 0.9521 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3034.40700666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71149690
PAW double counting = 5879.95791248 -5818.51180562
entropy T*S EENTRO = 0.01428464
eigenvalues EBANDS = -571.74860872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34408661 eV
energy without entropy = -91.35837124 energy(sigma->0) = -91.34884815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3151986E-02 (-0.2933910E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0643439 magnetization
Broyden mixing:
rms(total) = 0.11453E-01 rms(broyden)= 0.11452E-01
rms(prec ) = 0.19701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7509
3.4698 2.5377 1.9857 0.9875 0.9875 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3037.35518615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80521477
PAW double counting = 5894.87776365 -5833.42725979
entropy T*S EENTRO = 0.01421840
eigenvalues EBANDS = -568.90162985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34723859 eV
energy without entropy = -91.36145699 energy(sigma->0) = -91.35197806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3579116E-02 (-0.1348639E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0620743 magnetization
Broyden mixing:
rms(total) = 0.42694E-02 rms(broyden)= 0.42666E-02
rms(prec ) = 0.89790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
4.3229 2.5351 2.1768 0.9481 1.2299 1.1020 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3038.94465624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82062759
PAW double counting = 5895.67913033 -5834.22946714
entropy T*S EENTRO = 0.01427359
eigenvalues EBANDS = -567.33036621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35081771 eV
energy without entropy = -91.36509130 energy(sigma->0) = -91.35557557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3080314E-02 (-0.5884458E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0612265 magnetization
Broyden mixing:
rms(total) = 0.36895E-02 rms(broyden)= 0.36873E-02
rms(prec ) = 0.60035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
5.4082 2.6728 2.3012 1.4773 0.9240 1.1081 1.1081 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.63209525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83137618
PAW double counting = 5902.52591770 -5841.07781838
entropy T*S EENTRO = 0.01432290
eigenvalues EBANDS = -566.65524154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35389802 eV
energy without entropy = -91.36822092 energy(sigma->0) = -91.35867232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1813686E-02 (-0.1636937E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0609280 magnetization
Broyden mixing:
rms(total) = 0.33843E-02 rms(broyden)= 0.33840E-02
rms(prec ) = 0.47689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9967
6.3183 2.8513 2.3704 1.9957 1.1700 1.1700 0.9474 0.9474 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.82545186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83303149
PAW double counting = 5903.01530671 -5841.56850062
entropy T*S EENTRO = 0.01429652
eigenvalues EBANDS = -566.46403432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35571171 eV
energy without entropy = -91.37000822 energy(sigma->0) = -91.36047721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1341414E-02 (-0.3245965E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0622092 magnetization
Broyden mixing:
rms(total) = 0.18182E-02 rms(broyden)= 0.18159E-02
rms(prec ) = 0.25732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0305
6.9297 3.2413 2.5354 1.9892 1.1582 1.1582 1.2753 0.9555 0.9555 1.0685
1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.67677805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81853886
PAW double counting = 5896.40641981 -5834.95680199
entropy T*S EENTRO = 0.01427267
eigenvalues EBANDS = -566.60234480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35705312 eV
energy without entropy = -91.37132579 energy(sigma->0) = -91.36181068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4009196E-03 (-0.6698691E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0621105 magnetization
Broyden mixing:
rms(total) = 0.11800E-02 rms(broyden)= 0.11795E-02
rms(prec ) = 0.15491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
7.0624 3.4928 2.6343 2.2692 1.6897 1.1122 1.1122 1.1048 1.1048 0.9131
0.9131 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.69643394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81964332
PAW double counting = 5897.59023105 -5836.14124475
entropy T*S EENTRO = 0.01429952
eigenvalues EBANDS = -566.58358962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35745404 eV
energy without entropy = -91.37175356 energy(sigma->0) = -91.36222055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2351780E-03 (-0.3959902E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0620159 magnetization
Broyden mixing:
rms(total) = 0.11298E-02 rms(broyden)= 0.11296E-02
rms(prec ) = 0.13943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
7.3219 4.1295 2.6671 2.3770 1.8402 1.1586 1.1586 1.0723 1.0723 0.9083
0.9083 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.66371214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81820092
PAW double counting = 5897.23089101 -5835.78179509
entropy T*S EENTRO = 0.01430319
eigenvalues EBANDS = -566.61521748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35768922 eV
energy without entropy = -91.37199241 energy(sigma->0) = -91.36245695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4648447E-04 (-0.7493864E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0618449 magnetization
Broyden mixing:
rms(total) = 0.53706E-03 rms(broyden)= 0.53689E-03
rms(prec ) = 0.69676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0133
7.5084 4.2381 2.7466 2.2941 1.8569 1.0540 1.0540 1.1708 1.1708 1.1242
1.1242 0.9485 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.67480530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81912626
PAW double counting = 5898.11324353 -5836.66452449
entropy T*S EENTRO = 0.01429705
eigenvalues EBANDS = -566.60471311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35773570 eV
energy without entropy = -91.37203275 energy(sigma->0) = -91.36250139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3448685E-04 (-0.1513611E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0619144 magnetization
Broyden mixing:
rms(total) = 0.42587E-03 rms(broyden)= 0.42526E-03
rms(prec ) = 0.55039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
7.7679 4.5533 2.6138 2.6138 1.8564 0.9925 0.9925 1.4175 1.1513 1.1513
1.1347 1.1347 0.9343 0.9343 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.66967339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81891897
PAW double counting = 5898.09047577 -5836.64166561
entropy T*S EENTRO = 0.01428652
eigenvalues EBANDS = -566.60975283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35777019 eV
energy without entropy = -91.37205671 energy(sigma->0) = -91.36253236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1650620E-04 (-0.3507037E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0618792 magnetization
Broyden mixing:
rms(total) = 0.35811E-03 rms(broyden)= 0.35808E-03
rms(prec ) = 0.45549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9559
7.8447 4.6206 2.7446 2.5158 1.7305 1.7305 1.0283 1.0283 1.1065 1.1065
1.1261 1.1261 0.9420 0.9420 0.8512 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.67253401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81915583
PAW double counting = 5898.41277153 -5836.96414520
entropy T*S EENTRO = 0.01428992
eigenvalues EBANDS = -566.60696515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35778670 eV
energy without entropy = -91.37207662 energy(sigma->0) = -91.36255000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4879729E-05 (-0.1692525E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0618792 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.00448918
-Hartree energ DENC = -3039.67362508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81922109
PAW double counting = 5898.58076818 -5837.13220615
entropy T*S EENTRO = 0.01429311
eigenvalues EBANDS = -566.60588310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35779158 eV
energy without entropy = -91.37208469 energy(sigma->0) = -91.36255595
--------------------------------------------------------------------------------------------------------
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 -79.6923 2 -79.6912 3 -79.7522 4 -79.7170 5 -93.1535
6 -93.1273 7 -93.1825 8 -93.1171 9 -39.6990 10 -39.6576
11 -39.6798 12 -39.6224 13 -39.7246 14 -39.7249 15 -40.4528
16 -39.6890 17 -39.6438 18 -40.4582
E-fermi : -5.7181 XC(G=0): -2.5966 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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-16.763 20.570 0.050 0.024 -0.003 -0.063 -0.030 0.003
-0.039 0.050 -10.247 0.014 -0.038 12.657 -0.018 0.051
-0.019 0.024 0.014 -10.254 0.065 -0.018 12.666 -0.087
0.002 -0.003 -0.038 0.065 -10.346 0.051 -0.087 12.789
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0.024 -0.030 -0.018 12.666 -0.087 0.025 -15.566 0.117
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.137 0.064 -0.007 0.055 0.026 -0.003
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0.137 0.126 2.263 -0.030 0.075 0.277 -0.019 0.052
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-0.003 -0.001 0.052 -0.089 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 99.86660 1226.36431 -254.22852 -49.53790 -51.22670 -736.89415
Hartree 804.46692 1679.15680 556.04289 -40.48122 -32.31878 -475.86592
E(xc) -204.61187 -204.04172 -204.74667 0.01473 -0.11632 -0.67595
Local -1484.26841 -3464.92503 -888.26155 91.11598 79.21649 1186.81584
n-local 15.04002 14.46316 14.80711 -0.37415 0.36193 1.11271
augment 7.64286 6.96800 7.91884 0.02187 0.07429 0.79314
Kinetic 751.47339 731.76242 757.94850 -0.71620 4.10436 24.53503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8574277 -2.7190149 -2.9863481 0.0431098 0.0952709 -0.1792979
in kB -4.5781059 -4.3563441 -4.7846592 0.0690696 0.1526409 -0.2872671
external PRESSURE = -4.5730364 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.184E+03 0.579E+02 0.358E+02 -.200E+03 -.656E+02 -.901E+00 0.159E+02 0.772E+01 0.242E-04 -.179E-03 -.285E-04
-.124E+03 -.434E+02 0.168E+03 0.127E+03 0.448E+02 -.187E+03 -.356E+01 -.152E+01 0.189E+02 0.110E-03 0.297E-03 -.700E-03
0.778E+02 0.576E+02 -.191E+03 -.743E+02 -.632E+02 0.211E+03 -.354E+01 0.554E+01 -.193E+02 0.158E-04 0.710E-04 0.723E-03
0.902E+02 -.156E+03 0.151E+02 -.103E+03 0.165E+03 -.229E+02 0.122E+02 -.945E+01 0.788E+01 -.877E-04 0.172E-03 0.514E-04
0.114E+03 0.141E+03 -.196E+02 -.116E+03 -.143E+03 0.194E+02 0.258E+01 0.222E+01 0.172E+00 -.350E-03 0.278E-03 0.565E-03
-.167E+03 0.787E+02 0.408E+02 0.170E+03 -.799E+02 -.406E+02 -.330E+01 0.133E+01 -.249E+00 0.170E-03 0.739E-03 -.333E-03
0.108E+03 -.910E+02 -.130E+03 -.110E+03 0.927E+02 0.133E+03 0.183E+01 -.159E+01 -.228E+01 0.225E-03 -.210E-03 -.955E-04
-.767E+02 -.154E+03 0.587E+02 0.783E+02 0.157E+03 -.591E+02 -.164E+01 -.303E+01 0.499E+00 -.103E-03 -.457E-03 -.346E-04
0.877E+01 0.410E+02 -.307E+02 -.871E+01 -.436E+02 0.326E+02 -.603E-01 0.258E+01 -.192E+01 -.511E-04 -.765E-04 0.717E-04
0.455E+02 0.157E+02 0.264E+02 -.480E+02 -.157E+02 -.284E+02 0.245E+01 0.713E-01 0.200E+01 -.756E-04 -.129E-05 0.153E-04
-.296E+02 0.261E+02 0.391E+02 0.307E+02 -.276E+02 -.417E+02 -.119E+01 0.151E+01 0.258E+01 0.621E-04 -.484E-05 -.116E-03
-.456E+02 0.800E+01 -.283E+02 0.477E+02 -.790E+01 0.306E+02 -.209E+01 -.880E-01 -.234E+01 0.737E-04 0.553E-04 0.565E-04
0.510E+02 -.161E+02 -.821E+01 -.542E+02 0.167E+02 0.789E+01 0.311E+01 -.614E+00 0.355E+00 -.266E-04 -.244E-05 0.534E-04
-.580E+01 -.242E+02 -.485E+02 0.699E+01 0.254E+02 0.512E+02 -.121E+01 -.123E+01 -.268E+01 0.185E-04 0.323E-04 0.471E-04
0.219E+01 -.132E+02 0.248E+02 -.281E+00 0.163E+02 -.288E+02 -.183E+01 -.290E+01 0.382E+01 0.578E-04 -.422E-05 0.195E-04
0.275E+01 -.326E+02 0.424E+02 -.354E+01 0.343E+02 -.450E+02 0.811E+00 -.175E+01 0.261E+01 0.189E-04 0.292E-04 -.494E-04
-.396E+02 -.325E+02 -.189E+02 0.418E+02 0.340E+02 0.207E+02 -.222E+01 -.140E+01 -.176E+01 -.226E-04 0.186E-05 0.164E-04
0.194E+02 0.255E+01 -.915E+01 -.214E+02 -.561E+01 0.131E+02 0.185E+01 0.294E+01 -.380E+01 0.587E-04 -.763E-05 0.510E-04
-----------------------------------------------------------------------------------------------
-.337E+01 -.852E+01 -.122E+02 -.675E-13 0.755E-13 0.142E-13 0.334E+01 0.851E+01 0.122E+02 0.119E-03 0.733E-03 0.314E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71999 2.16781 4.94355 -0.065712 -0.046509 0.019225
5.66235 4.52924 4.00203 0.006621 -0.095213 -0.005026
3.24852 3.50271 6.77779 -0.027085 -0.002834 0.049340
3.73508 5.79584 5.42232 -0.103374 -0.061394 0.115200
3.33976 2.15688 5.83505 0.044023 -0.046071 -0.072301
6.04744 2.99079 4.44448 0.042452 0.044004 -0.028122
2.98626 5.12503 6.72785 0.100856 0.106908 -0.151765
5.09221 5.98215 4.51650 0.015184 -0.014531 0.048172
3.36542 0.96798 6.72501 -0.001034 0.040663 0.016344
2.18280 2.12732 4.89652 -0.002022 -0.011894 0.012617
6.59554 2.29341 3.25429 -0.017648 0.019083 -0.007460
7.03620 3.03716 5.55985 0.001614 0.011859 -0.000752
1.53565 5.40719 6.56976 -0.019166 -0.020421 0.040144
3.54896 5.70053 7.97825 -0.021451 -0.005503 0.008265
3.20324 8.97103 4.21840 0.074388 0.155640 -0.172694
4.72779 6.77939 3.32312 0.023867 0.000936 -0.047519
6.13652 6.64292 5.34565 0.039839 0.038445 0.009302
2.93712 8.54779 4.77015 -0.091349 -0.113168 0.167029
-----------------------------------------------------------------------------------
total drift: -0.029997 -0.013107 0.011373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3577915755 eV
energy without entropy= -91.3720846902 energy(sigma->0) = -91.36255595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.236 2.972 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.235 2.975 0.005 4.215
5 0.672 0.955 0.305 1.933
6 0.671 0.956 0.307 1.934
7 0.673 0.955 0.304 1.932
8 0.673 0.958 0.307 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.752
User time (sec): 157.920
System time (sec): 0.832
Elapsed time (sec): 158.906
Maximum memory used (kb): 887296.
Average memory used (kb): N/A
Minor page faults: 132849
Major page faults: 0
Voluntary context switches: 4647