./iterations/neb0_image09_iter124_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:15:49
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 0.214 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.677- 7 1.65 5 1.65
4 0.370 0.582 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.678- 5 1.48
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.539 0.657- 7 1.49
14 0.352 0.574 0.796- 7 1.49
15 0.323 0.884 0.415- 18 0.76
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.536- 8 1.49
18 0.303 0.852 0.481- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471962270 0.214447220 0.494161470
0.561991900 0.452153480 0.400689190
0.326997440 0.353001270 0.676572790
0.370062020 0.582446980 0.540036830
0.335155960 0.216227970 0.585249170
0.603579610 0.299259300 0.444611180
0.297278800 0.514819920 0.670557960
0.508079800 0.598837710 0.451273330
0.338808760 0.100756780 0.678356080
0.217873410 0.210543050 0.493631000
0.658928150 0.231128530 0.324922820
0.702403450 0.307041260 0.556170880
0.151124570 0.538596880 0.656975580
0.351705430 0.574307760 0.795603930
0.322702210 0.884034680 0.415411430
0.475939320 0.677787170 0.330011130
0.612235070 0.664646860 0.535541940
0.303257970 0.852481160 0.481281250
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)
0.47196227 0.21444722 0.49416147
0.56199190 0.45215348 0.40068919
0.32699744 0.35300127 0.67657279
0.37006202 0.58244698 0.54003683
0.33515596 0.21622797 0.58524917
0.60357961 0.29925930 0.44461118
0.29727880 0.51481992 0.67055796
0.50807980 0.59883771 0.45127333
0.33880876 0.10075678 0.67835608
0.21787341 0.21054305 0.49363100
0.65892815 0.23112853 0.32492282
0.70240345 0.30704126 0.55617088
0.15112457 0.53859688 0.65697558
0.35170543 0.57430776 0.79560393
0.32270221 0.88403468 0.41541143
0.47593932 0.67778717 0.33001113
0.61223507 0.66464686 0.53554194
0.30325797 0.85248116 0.48128125
position of ions in cartesian coordinates (Angst):
4.71962270 2.14447220 4.94161470
5.61991900 4.52153480 4.00689190
3.26997440 3.53001270 6.76572790
3.70062020 5.82446980 5.40036830
3.35155960 2.16227970 5.85249170
6.03579610 2.99259300 4.44611180
2.97278800 5.14819920 6.70557960
5.08079800 5.98837710 4.51273330
3.38808760 1.00756780 6.78356080
2.17873410 2.10543050 4.93631000
6.58928150 2.31128530 3.24922820
7.02403450 3.07041260 5.56170880
1.51124570 5.38596880 6.56975580
3.51705430 5.74307760 7.95603930
3.22702210 8.84034680 4.15411430
4.75939320 6.77787170 3.30011130
6.12235070 6.64646860 5.35541940
3.03257970 8.52481160 4.81281250
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4068 (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) : 0.3744416E+03 (-0.1427996E+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 = 1075.29174158
-Hartree energ DENC = -2866.90684468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07002950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01887510
eigenvalues EBANDS = -266.75706764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.44155185 eV
energy without entropy = 374.42267675 energy(sigma->0) = 374.43526015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719646E+03 (-0.3596501E+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 = 1075.29174158
-Hartree energ DENC = -2866.90684468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07002950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00384008
eigenvalues EBANDS = -638.70666995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47691452 eV
energy without entropy = 2.47307444 energy(sigma->0) = 2.47563449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9916319E+02 (-0.9882648E+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 = 1075.29174158
-Hartree energ DENC = -2866.90684468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07002950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444259
eigenvalues EBANDS = -737.88045953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68627255 eV
energy without entropy = -96.70071513 energy(sigma->0) = -96.69108674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4539728E+01 (-0.4530215E+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 = 1075.29174158
-Hartree energ DENC = -2866.90684468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07002950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01867045
eigenvalues EBANDS = -742.42441544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22600060 eV
energy without entropy = -101.24467105 energy(sigma->0) = -101.23222408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8957804E-01 (-0.8953934E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6985300 magnetization
Broyden mixing:
rms(total) = 0.22671E+01 rms(broyden)= 0.22662E+01
rms(prec ) = 0.27703E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -2866.90684468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07002950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01833605
eigenvalues EBANDS = -742.51365908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31557864 eV
energy without entropy = -101.33391468 energy(sigma->0) = -101.32169065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8648111E+01 (-0.3087333E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1302126 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -2968.82835296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89718906
PAW double counting = 3154.23197753 -3092.62107889
entropy T*S EENTRO = 0.01737420
eigenvalues EBANDS = -637.29146908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66746737 eV
energy without entropy = -92.68484156 energy(sigma->0) = -92.67325877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8636996E+00 (-0.1709882E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0441081 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47948E+00
rms(prec ) = 0.58351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1135 1.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -2995.16994954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07035771
PAW double counting = 4868.03644199 -4806.54966270
entropy T*S EENTRO = 0.01544124
eigenvalues EBANDS = -612.13328923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80376775 eV
energy without entropy = -91.81920900 energy(sigma->0) = -91.80891483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3760675E+00 (-0.5434586E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0630871 magnetization
Broyden mixing:
rms(total) = 0.16311E+00 rms(broyden)= 0.16309E+00
rms(prec ) = 0.22244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1945 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3010.81349310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37055347
PAW double counting = 5636.08960035 -5574.61340355
entropy T*S EENTRO = 0.01424621
eigenvalues EBANDS = -597.40209644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42770029 eV
energy without entropy = -91.44194650 energy(sigma->0) = -91.43244903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8234412E-01 (-0.1308924E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0652535 magnetization
Broyden mixing:
rms(total) = 0.42340E-01 rms(broyden)= 0.42318E-01
rms(prec ) = 0.85749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
2.4425 1.0964 1.0964 1.6884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3026.63024697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37440465
PAW double counting = 5937.17360265 -5875.75028332
entropy T*S EENTRO = 0.01422361
eigenvalues EBANDS = -582.45394956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34535617 eV
energy without entropy = -91.35957978 energy(sigma->0) = -91.35009738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8808969E-02 (-0.4539625E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0546339 magnetization
Broyden mixing:
rms(total) = 0.30267E-01 rms(broyden)= 0.30255E-01
rms(prec ) = 0.53348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
2.4885 2.4885 0.9529 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3036.59527200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76435226
PAW double counting = 5950.02566018 -5888.61727336
entropy T*S EENTRO = 0.01455737
eigenvalues EBANDS = -572.85546444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33654721 eV
energy without entropy = -91.35110458 energy(sigma->0) = -91.34139966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4477118E-02 (-0.1293768E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0619984 magnetization
Broyden mixing:
rms(total) = 0.14399E-01 rms(broyden)= 0.14391E-01
rms(prec ) = 0.29959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
2.8123 1.9568 1.9568 0.9524 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3037.80472006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66801599
PAW double counting = 5867.79494939 -5806.33878265
entropy T*S EENTRO = 0.01449248
eigenvalues EBANDS = -571.60187224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34102432 eV
energy without entropy = -91.35551681 energy(sigma->0) = -91.34585515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2952690E-02 (-0.2948932E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0621992 magnetization
Broyden mixing:
rms(total) = 0.10949E-01 rms(broyden)= 0.10948E-01
rms(prec ) = 0.19203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7922
3.6794 2.5671 2.0022 0.9791 1.0210 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3040.87724755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77086677
PAW double counting = 5886.37696835 -5824.91857387
entropy T*S EENTRO = 0.01445388
eigenvalues EBANDS = -568.63733737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34397701 eV
energy without entropy = -91.35843089 energy(sigma->0) = -91.34879497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3776655E-02 (-0.1458116E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0598428 magnetization
Broyden mixing:
rms(total) = 0.45475E-02 rms(broyden)= 0.45445E-02
rms(prec ) = 0.89300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
4.2946 2.5068 2.2038 1.5482 0.9527 1.0503 1.1644 1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3042.47242576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78452058
PAW double counting = 5885.87627432 -5824.41860512
entropy T*S EENTRO = 0.01449544
eigenvalues EBANDS = -567.05890590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34775367 eV
energy without entropy = -91.36224911 energy(sigma->0) = -91.35258548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3592287E-02 (-0.7383334E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0595055 magnetization
Broyden mixing:
rms(total) = 0.35237E-02 rms(broyden)= 0.35212E-02
rms(prec ) = 0.56289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
5.4012 2.6303 2.3642 1.5266 0.9074 1.0547 1.0547 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.09393806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79108559
PAW double counting = 5893.02026719 -5831.56384247
entropy T*S EENTRO = 0.01453482
eigenvalues EBANDS = -566.44634581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35134596 eV
energy without entropy = -91.36588078 energy(sigma->0) = -91.35619090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1094391E-02 (-0.1318213E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0589954 magnetization
Broyden mixing:
rms(total) = 0.35158E-02 rms(broyden)= 0.35153E-02
rms(prec ) = 0.49482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
6.0186 2.7325 2.3026 1.8716 1.2355 1.2355 0.9497 0.9497 1.1262 1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.29216175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79678883
PAW double counting = 5894.79123471 -5833.33640576
entropy T*S EENTRO = 0.01451602
eigenvalues EBANDS = -566.25330518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35244035 eV
energy without entropy = -91.36695636 energy(sigma->0) = -91.35727902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1393375E-02 (-0.4030445E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0601176 magnetization
Broyden mixing:
rms(total) = 0.22004E-02 rms(broyden)= 0.21973E-02
rms(prec ) = 0.30553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0043
6.8603 3.1959 2.5553 1.9435 1.1554 1.1554 1.1842 0.9797 0.9435 1.0371
1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.13424449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78245954
PAW double counting = 5887.39944509 -5825.94186373
entropy T*S EENTRO = 0.01447922
eigenvalues EBANDS = -566.40100212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35383372 eV
energy without entropy = -91.36831294 energy(sigma->0) = -91.35866013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3262854E-03 (-0.7174741E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0600551 magnetization
Broyden mixing:
rms(total) = 0.12091E-02 rms(broyden)= 0.12087E-02
rms(prec ) = 0.16325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
7.0052 3.2929 2.5376 2.1127 1.0443 1.0443 1.4035 1.1413 1.1413 0.9196
0.9196 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.15014403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78280644
PAW double counting = 5889.14858351 -5827.69177874
entropy T*S EENTRO = 0.01449856
eigenvalues EBANDS = -566.38501852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35416001 eV
energy without entropy = -91.36865857 energy(sigma->0) = -91.35899286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2253889E-03 (-0.4184352E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0601414 magnetization
Broyden mixing:
rms(total) = 0.11690E-02 rms(broyden)= 0.11685E-02
rms(prec ) = 0.14720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0056
7.2570 3.9437 2.4809 2.4809 1.7663 1.1497 1.1497 1.0647 1.0647 0.9175
0.9175 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.09761076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77984967
PAW double counting = 5887.87142251 -5826.41410071
entropy T*S EENTRO = 0.01450308
eigenvalues EBANDS = -566.43534196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35438539 eV
energy without entropy = -91.36888847 energy(sigma->0) = -91.35921975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1373803E-03 (-0.1577307E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0599277 magnetization
Broyden mixing:
rms(total) = 0.49236E-03 rms(broyden)= 0.49216E-03
rms(prec ) = 0.64566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0128
7.5840 4.3269 2.7103 2.4445 1.8891 0.9953 0.9953 1.1557 1.1557 0.9430
1.0084 1.0084 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.10732419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78103785
PAW double counting = 5888.94555685 -5827.48866476
entropy T*S EENTRO = 0.01450401
eigenvalues EBANDS = -566.42652531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35452278 eV
energy without entropy = -91.36902678 energy(sigma->0) = -91.35935744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3607681E-04 (-0.8515108E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0597859 magnetization
Broyden mixing:
rms(total) = 0.18685E-03 rms(broyden)= 0.18631E-03
rms(prec ) = 0.27041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0024
7.6780 4.4864 2.6699 2.6699 1.8467 1.5249 0.9886 0.9886 1.1541 1.1541
1.0968 1.0968 0.9094 0.9094 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.11727045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78188142
PAW double counting = 5889.28549315 -5827.82870026
entropy T*S EENTRO = 0.01449984
eigenvalues EBANDS = -566.41735533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35455885 eV
energy without entropy = -91.36905869 energy(sigma->0) = -91.35939213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.2405615E-04 (-0.4780271E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0598125 magnetization
Broyden mixing:
rms(total) = 0.25026E-03 rms(broyden)= 0.25015E-03
rms(prec ) = 0.31827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
7.8492 4.7902 2.7262 2.7262 2.0482 1.8097 0.9934 0.9934 1.1743 1.1743
1.0947 1.0947 0.9377 0.9377 0.9222 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.10886155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78143335
PAW double counting = 5889.06627570 -5827.60930725
entropy T*S EENTRO = 0.01449795
eigenvalues EBANDS = -566.42551389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35458291 eV
energy without entropy = -91.36908086 energy(sigma->0) = -91.35941556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4430663E-05 (-0.9393075E-07)
number of electron 50.0000037 magnetization
augmentation part 2.0598125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.29174158
-Hartree energ DENC = -3043.11154323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78159905
PAW double counting = 5889.13810828 -5827.68115450
entropy T*S EENTRO = 0.01449895
eigenvalues EBANDS = -566.42298866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35458734 eV
energy without entropy = -91.36908628 energy(sigma->0) = -91.35942032
--------------------------------------------------------------------------------------------------------
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 -79.6917 2 -79.7066 3 -79.7204 4 -79.7349 5 -93.1390
6 -93.1362 7 -93.1529 8 -93.1569 9 -39.6858 10 -39.6603
11 -39.6945 12 -39.6391 13 -39.6917 14 -39.6878 15 -40.3686
16 -39.6946 17 -39.6768 18 -40.3781
E-fermi : -5.7284 XC(G=0): -2.5974 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3184 2.00000
2 -23.7933 2.00000
3 -23.7891 2.00000
4 -23.2415 2.00000
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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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-16.762 20.569 0.052 0.026 -0.003 -0.066 -0.032 0.004
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 84.10976 1242.59272 -251.41287 -66.44621 -57.87899 -731.44532
Hartree 792.75057 1693.34591 557.01553 -50.83678 -37.94305 -473.26003
E(xc) -204.58030 -204.00429 -204.67172 -0.03017 -0.10312 -0.64850
Local -1457.41662 -3496.06965 -890.85355 116.97372 91.88958 1179.66151
n-local 15.12531 14.52030 14.97698 -0.05208 0.30106 0.78204
augment 7.62772 6.96785 7.88243 0.02897 0.06254 0.79107
Kinetic 751.72884 732.48967 756.28714 0.18326 3.56594 24.05496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1216553 -2.6244215 -3.2430078 -0.1793024 -0.1060389 -0.0642561
in kB -5.0014454 -4.2047887 -5.1958736 -0.2872743 -0.1698931 -0.1029496
external PRESSURE = -4.8007025 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 0.187E+03 0.585E+02 0.359E+02 -.204E+03 -.668E+02 -.913E+00 0.169E+02 0.824E+01 0.849E-04 0.345E-03 0.325E-03
-.119E+03 -.416E+02 0.168E+03 0.122E+03 0.427E+02 -.187E+03 -.230E+01 -.106E+01 0.189E+02 0.246E-03 0.228E-03 -.492E-03
0.737E+02 0.553E+02 -.191E+03 -.695E+02 -.603E+02 0.210E+03 -.423E+01 0.501E+01 -.191E+02 -.624E-04 -.539E-04 0.713E-03
0.932E+02 -.156E+03 0.196E+02 -.106E+03 0.166E+03 -.284E+02 0.126E+02 -.100E+02 0.867E+01 -.581E-04 0.260E-03 0.640E-04
0.113E+03 0.141E+03 -.231E+02 -.116E+03 -.143E+03 0.231E+02 0.259E+01 0.227E+01 -.461E-01 -.912E-03 0.475E-03 0.105E-02
-.168E+03 0.779E+02 0.405E+02 0.171E+03 -.789E+02 -.404E+02 -.328E+01 0.101E+01 -.130E+00 0.736E-03 0.979E-03 -.434E-03
0.110E+03 -.893E+02 -.130E+03 -.112E+03 0.910E+02 0.132E+03 0.172E+01 -.174E+01 -.207E+01 0.154E-03 -.492E-03 0.106E-03
-.792E+02 -.153E+03 0.571E+02 0.810E+02 0.156E+03 -.578E+02 -.189E+01 -.290E+01 0.817E+00 0.504E-04 -.316E-03 -.116E-03
0.838E+01 0.406E+02 -.320E+02 -.829E+01 -.431E+02 0.340E+02 -.822E-01 0.250E+01 -.202E+01 -.683E-04 -.365E-04 0.807E-04
0.458E+02 0.164E+02 0.253E+02 -.483E+02 -.166E+02 -.273E+02 0.249E+01 0.130E+00 0.195E+01 -.861E-04 0.574E-05 0.425E-04
-.298E+02 0.256E+02 0.393E+02 0.310E+02 -.271E+02 -.419E+02 -.120E+01 0.148E+01 0.260E+01 0.693E-04 0.144E-04 -.848E-04
-.458E+02 0.718E+01 -.283E+02 0.479E+02 -.705E+01 0.306E+02 -.208E+01 -.163E+00 -.234E+01 0.755E-04 0.544E-04 0.384E-04
0.513E+02 -.149E+02 -.863E+01 -.544E+02 0.154E+02 0.833E+01 0.313E+01 -.511E+00 0.293E+00 -.165E-04 -.220E-04 0.558E-04
-.513E+01 -.246E+02 -.484E+02 0.630E+01 0.259E+02 0.511E+02 -.116E+01 -.127E+01 -.268E+01 0.394E-05 0.151E-06 0.421E-04
0.441E+01 -.127E+02 0.277E+02 -.319E+01 0.148E+02 -.319E+02 -.127E+01 -.207E+01 0.435E+01 0.250E-04 -.194E-04 0.389E-04
0.132E+01 -.322E+02 0.428E+02 -.202E+01 0.339E+02 -.454E+02 0.706E+00 -.172E+01 0.265E+01 0.263E-04 0.188E-04 -.344E-04
-.396E+02 -.321E+02 -.191E+02 0.418E+02 0.335E+02 0.209E+02 -.219E+01 -.139E+01 -.177E+01 -.154E-04 -.624E-06 -.181E-05
0.170E+02 -.206E+01 -.119E+02 -.183E+02 0.472E-01 0.161E+02 0.130E+01 0.210E+01 -.434E+01 0.422E-04 0.123E-04 0.276E-05
-----------------------------------------------------------------------------------------------
-.402E+01 -.856E+01 -.140E+02 0.213E-13 0.276E-13 -.675E-13 0.398E+01 0.853E+01 0.140E+02 0.296E-03 0.145E-02 0.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71962 2.14447 4.94161 -0.012829 -0.003751 0.020539
5.61992 4.52153 4.00689 0.018568 -0.011889 0.003783
3.26997 3.53001 6.76573 0.003789 0.027496 0.005341
3.70062 5.82447 5.40037 0.130533 0.050264 -0.117257
3.35156 2.16228 5.85249 0.012545 -0.011378 -0.002596
6.03580 2.99259 4.44611 0.013534 0.008664 -0.004901
2.97279 5.14820 6.70558 -0.041060 -0.045598 0.067183
5.08080 5.98838 4.51273 -0.091341 -0.007926 0.052778
3.38809 1.00757 6.78356 0.007040 -0.012738 0.008311
2.17873 2.10543 4.93631 0.000943 -0.009383 -0.007581
6.58928 2.31129 3.24923 0.000081 0.000782 0.015911
7.02403 3.07041 5.56171 -0.007855 -0.029192 -0.016519
1.51125 5.38597 6.56976 -0.002011 0.002570 -0.007289
3.51705 5.74308 7.95604 0.005629 -0.010680 -0.006858
3.22702 8.84035 4.15411 -0.049678 -0.021685 0.141404
4.75939 6.77787 3.30011 0.000199 0.007330 0.008262
6.12235 6.64647 5.35542 -0.011385 -0.026766 -0.019188
3.03258 8.52481 4.81281 0.023298 0.093882 -0.141323
-----------------------------------------------------------------------------------
total drift: -0.036681 -0.035377 -0.004728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3545873388 eV
energy without entropy= -91.3690862844 energy(sigma->0) = -91.35942032
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.934
7 0.673 0.957 0.307 1.937
8 0.672 0.954 0.304 1.930
9 0.153 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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.700
User time (sec): 157.916
System time (sec): 0.784
Elapsed time (sec): 158.869
Maximum memory used (kb): 888084.
Average memory used (kb): N/A
Minor page faults: 145973
Major page faults: 0
Voluntary context switches: 2056