iterations/neb0_image06_iter230_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 07:13:55
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 0.475 0.229 0.488- 6 1.64 5 1.64
2 0.576 0.479 0.483- 6 1.63 8 1.63
3 0.293 0.351 0.651- 5 1.65 7 1.65
4 0.330 0.577 0.503- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.609 0.321 0.461- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.284 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.490 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.334 0.105 0.664- 5 1.48
10 0.226 0.192 0.462- 5 1.49
11 0.650 0.302 0.320- 6 1.49
12 0.714 0.291 0.562- 6 1.48
13 0.146 0.547 0.697- 7 1.49
14 0.384 0.575 0.742- 7 1.48
15 0.388 0.811 0.528-
16 0.470 0.648 0.306- 8 1.48
17 0.590 0.717 0.496- 8 1.52
18 0.321 0.781 0.506-
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)
0.474994470 0.229151830 0.487852180
0.576395380 0.478891630 0.482524770
0.292844380 0.351349120 0.650898910
0.329706810 0.576672840 0.502681560
0.330643960 0.216069250 0.564976470
0.608526930 0.320632510 0.461432190
0.284323890 0.515798160 0.650691550
0.489729820 0.613028980 0.448166190
0.334081780 0.105152160 0.663633850
0.225922020 0.192375190 0.462100580
0.650157330 0.302476260 0.319974430
0.713513370 0.291192710 0.561538480
0.146006750 0.546875630 0.697124100
0.384427170 0.575105330 0.741980820
0.388321870 0.811292550 0.528101930
0.469707110 0.648208010 0.305690140
0.589992730 0.717128770 0.496080940
0.320790180 0.781117050 0.505609040
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)
0.47499447 0.22915183 0.48785218
0.57639538 0.47889163 0.48252477
0.29284438 0.35134912 0.65089891
0.32970681 0.57667284 0.50268156
0.33064396 0.21606925 0.56497647
0.60852693 0.32063251 0.46143219
0.28432389 0.51579816 0.65069155
0.48972982 0.61302898 0.44816619
0.33408178 0.10515216 0.66363385
0.22592202 0.19237519 0.46210058
0.65015733 0.30247626 0.31997443
0.71351337 0.29119271 0.56153848
0.14600675 0.54687563 0.69712410
0.38442717 0.57510533 0.74198082
0.38832187 0.81129255 0.52810193
0.46970711 0.64820801 0.30569014
0.58999273 0.71712877 0.49608094
0.32079018 0.78111705 0.50560904
position of ions in cartesian coordinates (Angst):
4.74994470 2.29151830 4.87852180
5.76395380 4.78891630 4.82524770
2.92844380 3.51349120 6.50898910
3.29706810 5.76672840 5.02681560
3.30643960 2.16069250 5.64976470
6.08526930 3.20632510 4.61432190
2.84323890 5.15798160 6.50691550
4.89729820 6.13028980 4.48166190
3.34081780 1.05152160 6.63633850
2.25922020 1.92375190 4.62100580
6.50157330 3.02476260 3.19974430
7.13513370 2.91192710 5.61538480
1.46006750 5.46875630 6.97124100
3.84427170 5.75105330 7.41980820
3.88321870 8.11292550 5.28101930
4.69707110 6.48208010 3.05690140
5.89992730 7.17128770 4.96080940
3.20790180 7.81117050 5.05609040
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4055 (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 : 632
total energy-change (2. order) : 0.3729655E+03 (-0.1431294E+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 = 1144.36392187
-Hartree energ DENC = -2937.17051226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37459770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01163085
eigenvalues EBANDS = -267.31574266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.96545178 eV
energy without entropy = 372.97708264 energy(sigma->0) = 372.96932873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3684147E+03 (-0.3560871E+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 = 1144.36392187
-Hartree energ DENC = -2937.17051226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37459770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00207627
eigenvalues EBANDS = -635.74413018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.55077139 eV
energy without entropy = 4.54869512 energy(sigma->0) = 4.55007930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9991451E+02 (-0.9955157E+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 = 1144.36392187
-Hartree energ DENC = -2937.17051226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37459770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01921765
eigenvalues EBANDS = -735.67578113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36373818 eV
energy without entropy = -95.38295583 energy(sigma->0) = -95.37014407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4844269E+01 (-0.4829032E+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 = 1144.36392187
-Hartree energ DENC = -2937.17051226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37459770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02671389
eigenvalues EBANDS = -740.52754606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20800688 eV
energy without entropy = -100.23472077 energy(sigma->0) = -100.21691151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1010159E+00 (-0.1009724E+00)
number of electron 50.0000033 magnetization
augmentation part 2.6847766 magnetization
Broyden mixing:
rms(total) = 0.22453E+01 rms(broyden)= 0.22444E+01
rms(prec ) = 0.27480E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -2937.17051226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37459770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02638870
eigenvalues EBANDS = -740.62823675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30902276 eV
energy without entropy = -100.33541146 energy(sigma->0) = -100.31781899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8536407E+01 (-0.3027877E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1167778 magnetization
Broyden mixing:
rms(total) = 0.11761E+01 rms(broyden)= 0.11757E+01
rms(prec ) = 0.13075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
1.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3038.21748860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07631090
PAW double counting = 3123.29494231 -3061.64592892
entropy T*S EENTRO = 0.01727180
eigenvalues EBANDS = -636.29679652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77261597 eV
energy without entropy = -91.78988777 energy(sigma->0) = -91.77837324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8220023E+00 (-0.1760018E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0269148 magnetization
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48057E+00
rms(prec ) = 0.58589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
1.1246 1.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3064.52262216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17092321
PAW double counting = 4790.68264838 -4729.14547194
entropy T*S EENTRO = 0.01540523
eigenvalues EBANDS = -611.15056944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95061365 eV
energy without entropy = -90.96601888 energy(sigma->0) = -90.95574872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3751483E+00 (-0.5667462E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0504547 magnetization
Broyden mixing:
rms(total) = 0.16643E+00 rms(broyden)= 0.16641E+00
rms(prec ) = 0.22765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.1825 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3079.79261412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39718545
PAW double counting = 5511.61069700 -5450.06704842
entropy T*S EENTRO = 0.01422763
eigenvalues EBANDS = -596.73698592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57546532 eV
energy without entropy = -90.58969295 energy(sigma->0) = -90.58020786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8887660E-01 (-0.1292738E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0507023 magnetization
Broyden mixing:
rms(total) = 0.42937E-01 rms(broyden)= 0.42914E-01
rms(prec ) = 0.87262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.3862 1.0859 1.0859 1.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3096.20344669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40926544
PAW double counting = 5808.74460366 -5747.25775336
entropy T*S EENTRO = 0.01404653
eigenvalues EBANDS = -581.19237735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48658872 eV
energy without entropy = -90.50063524 energy(sigma->0) = -90.49127089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1019457E-01 (-0.3600000E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0421555 magnetization
Broyden mixing:
rms(total) = 0.28649E-01 rms(broyden)= 0.28639E-01
rms(prec ) = 0.54641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
2.5021 2.5021 0.9592 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3105.09656321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75837442
PAW double counting = 5827.86376822 -5766.38772017
entropy T*S EENTRO = 0.01422228
eigenvalues EBANDS = -572.62754874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47639415 eV
energy without entropy = -90.49061643 energy(sigma->0) = -90.48113491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4106223E-02 (-0.9920969E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0482876 magnetization
Broyden mixing:
rms(total) = 0.15445E-01 rms(broyden)= 0.15437E-01
rms(prec ) = 0.31309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
2.6955 1.9280 1.5531 0.9893 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3107.83749071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72456967
PAW double counting = 5747.02984076 -5685.51186508
entropy T*S EENTRO = 0.01432049
eigenvalues EBANDS = -569.89894856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48050037 eV
energy without entropy = -90.49482087 energy(sigma->0) = -90.48527387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2386632E-02 (-0.2948744E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0455662 magnetization
Broyden mixing:
rms(total) = 0.82830E-02 rms(broyden)= 0.82799E-02
rms(prec ) = 0.20042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
3.3196 2.4623 1.9583 1.1127 1.1127 0.9721 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3110.53348398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83082977
PAW double counting = 5774.35193681 -5712.83842318
entropy T*S EENTRO = 0.01427499
eigenvalues EBANDS = -567.30709448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48288700 eV
energy without entropy = -90.49716200 energy(sigma->0) = -90.48764533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3863920E-02 (-0.1692612E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0468890 magnetization
Broyden mixing:
rms(total) = 0.70255E-02 rms(broyden)= 0.70239E-02
rms(prec ) = 0.12084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7267
3.5605 2.4035 2.4035 0.9395 1.1224 1.1224 1.1308 1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3112.12556998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82144004
PAW double counting = 5756.78567155 -5695.25901863
entropy T*S EENTRO = 0.01427870
eigenvalues EBANDS = -565.72262567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48675092 eV
energy without entropy = -90.50102962 energy(sigma->0) = -90.49151049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3396702E-02 (-0.1034865E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0458945 magnetization
Broyden mixing:
rms(total) = 0.38375E-02 rms(broyden)= 0.38338E-02
rms(prec ) = 0.68794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8569
5.2235 2.6673 2.2299 1.3562 0.9157 1.0997 1.0997 1.0603 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.03237585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84023208
PAW double counting = 5766.09115283 -5704.56884630
entropy T*S EENTRO = 0.01431297
eigenvalues EBANDS = -564.83369642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49014763 eV
energy without entropy = -90.50446060 energy(sigma->0) = -90.49491862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1851150E-02 (-0.2894231E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0453238 magnetization
Broyden mixing:
rms(total) = 0.36161E-02 rms(broyden)= 0.36152E-02
rms(prec ) = 0.53163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
5.9696 2.7499 2.3113 1.8753 0.9559 0.9559 1.1046 1.1046 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.31826480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84170417
PAW double counting = 5768.96060635 -5707.43934987
entropy T*S EENTRO = 0.01429828
eigenvalues EBANDS = -564.55006596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49199878 eV
energy without entropy = -90.50629706 energy(sigma->0) = -90.49676487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.1614927E-02 (-0.3570384E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0456688 magnetization
Broyden mixing:
rms(total) = 0.16993E-02 rms(broyden)= 0.16969E-02
rms(prec ) = 0.26627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
6.8356 3.2323 2.5814 1.9850 1.3155 1.1319 1.1319 0.9126 0.9532 1.0702
1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.33699802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83549719
PAW double counting = 5767.16400898 -5705.64220736
entropy T*S EENTRO = 0.01427856
eigenvalues EBANDS = -564.52726611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49361370 eV
energy without entropy = -90.50789226 energy(sigma->0) = -90.49837322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7150704E-03 (-0.9903398E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0460571 magnetization
Broyden mixing:
rms(total) = 0.12811E-02 rms(broyden)= 0.12804E-02
rms(prec ) = 0.16541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0150
7.1829 3.5046 2.5617 2.1256 1.5714 1.1262 1.1262 0.9994 0.9994 0.9215
1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.25376085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83029087
PAW double counting = 5766.12115744 -5704.59874694
entropy T*S EENTRO = 0.01427918
eigenvalues EBANDS = -564.60662153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49432877 eV
energy without entropy = -90.50860795 energy(sigma->0) = -90.49908850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2208583E-03 (-0.2051396E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0460223 magnetization
Broyden mixing:
rms(total) = 0.74975E-03 rms(broyden)= 0.74967E-03
rms(prec ) = 0.97909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1106
7.5273 4.3014 2.6640 2.5593 1.8197 1.0747 1.0747 1.1520 1.1520 0.9289
0.9289 1.1277 1.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.23110714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82918443
PAW double counting = 5765.91482800 -5704.39236277
entropy T*S EENTRO = 0.01427856
eigenvalues EBANDS = -564.62844377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49454963 eV
energy without entropy = -90.50882819 energy(sigma->0) = -90.49930915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.1315818E-03 (-0.2271022E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0458449 magnetization
Broyden mixing:
rms(total) = 0.23865E-03 rms(broyden)= 0.23803E-03
rms(prec ) = 0.34313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0799
7.6235 4.5079 2.6205 2.4434 1.7994 1.7994 1.0740 1.0740 1.1409 1.1409
1.0154 1.0154 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.22839908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82939631
PAW double counting = 5766.44654633 -5704.92426520
entropy T*S EENTRO = 0.01428158
eigenvalues EBANDS = -564.63131422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49468121 eV
energy without entropy = -90.50896279 energy(sigma->0) = -90.49944174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2218908E-04 (-0.3244368E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0458529 magnetization
Broyden mixing:
rms(total) = 0.24282E-03 rms(broyden)= 0.24274E-03
rms(prec ) = 0.31103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1138
7.8926 4.7718 2.7267 2.7267 2.2584 1.7500 1.0837 1.0837 1.1565 1.1565
1.1534 1.1534 0.9224 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.23146680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82956644
PAW double counting = 5766.58262386 -5705.06033734
entropy T*S EENTRO = 0.01428010
eigenvalues EBANDS = -564.62844272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49470340 eV
energy without entropy = -90.50898350 energy(sigma->0) = -90.49946344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.1540303E-04 (-0.2368799E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0458729 magnetization
Broyden mixing:
rms(total) = 0.82741E-04 rms(broyden)= 0.82653E-04
rms(prec ) = 0.10784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0885
7.9954 4.9782 3.0618 2.6244 2.0684 1.6967 1.0783 1.0783 1.3008 1.3008
1.1683 1.1683 1.0351 1.0351 0.9294 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.23130263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82962333
PAW double counting = 5766.38902799 -5704.86672775
entropy T*S EENTRO = 0.01427890
eigenvalues EBANDS = -564.62869171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49471881 eV
energy without entropy = -90.50899771 energy(sigma->0) = -90.49947844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1421115E-05 (-0.5582988E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0458729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.36392187
-Hartree energ DENC = -3113.23174808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82964356
PAW double counting = 5766.33799412 -5704.81570314
entropy T*S EENTRO = 0.01427902
eigenvalues EBANDS = -564.62825878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49472023 eV
energy without entropy = -90.50899925 energy(sigma->0) = -90.49947990
--------------------------------------------------------------------------------------------------------
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 -79.7441 2 -79.7291 3 -79.6464 4 -79.4986 5 -93.1105
6 -93.1069 7 -93.1214 8 -93.3669 9 -39.6253 10 -39.5976
11 -39.6944 12 -39.7101 13 -39.8218 14 -39.6106 15 -40.5633
16 -39.7442 17 -39.6397 18 -40.6984
E-fermi : -5.6833 XC(G=0): -2.5649 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2988 2.00000
2 -23.7783 2.00000
3 -23.6687 2.00000
4 -23.1183 2.00000
5 -14.2090 2.00000
6 -13.1644 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.773 20.583 0.047 0.032 -0.005 -0.059 -0.040 0.007
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-0.025 0.032 0.010 -10.252 0.051 -0.014 12.665 -0.069
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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 428.84926 1291.18731 -575.67481 -47.99307 -87.17653 -575.01940
Hartree 1065.38709 1727.47226 320.37330 -40.62797 -60.30961 -382.28427
E(xc) -204.20197 -203.76661 -204.94026 -0.03739 0.04202 -0.44217
Local -2066.64879 -3578.04823 -339.00246 88.42510 147.55964 942.42697
n-local 15.67499 14.18709 15.21453 1.58445 -1.66536 0.35174
augment 7.18498 6.95942 7.98608 -0.18917 0.17064 0.48629
Kinetic 739.86276 735.10056 765.74743 -3.71122 2.15543 15.71222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3586083 0.6248509 -2.7631435 -2.5492790 0.7762378 1.2313846
in kB -10.1876181 1.0011220 -4.4270459 -4.0843971 1.2436706 1.9728965
external PRESSURE = -4.5378473 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.188E+03 0.780E+02 0.497E+02 -.203E+03 -.882E+02 -.174E+01 0.149E+02 0.102E+02 0.589E-04 -.327E-03 -.860E-04
-.186E+03 -.662E+02 0.817E+01 0.197E+03 0.717E+02 0.348E+01 -.118E+02 -.546E+01 -.118E+02 -.123E-03 0.255E-03 -.809E-04
0.124E+03 0.689E+02 -.170E+03 -.130E+03 -.747E+02 0.187E+03 0.615E+01 0.592E+01 -.168E+02 -.125E-03 0.118E-03 0.215E-03
0.149E+03 -.117E+03 0.969E+02 -.165E+03 0.122E+03 -.116E+03 0.175E+02 -.495E+01 0.191E+02 0.290E-03 0.174E-03 0.179E-03
0.988E+02 0.154E+03 -.870E+01 -.101E+03 -.156E+03 0.876E+01 0.242E+01 0.283E+01 0.722E-01 -.428E-05 -.163E-03 0.274E-04
-.171E+03 0.808E+02 0.567E+02 0.173E+03 -.805E+02 -.574E+02 -.281E+01 -.334E+00 0.682E+00 0.114E-04 -.489E-04 -.190E-04
0.981E+02 -.901E+02 -.139E+03 -.970E+02 0.922E+02 0.142E+03 -.765E+00 -.228E+01 -.317E+01 0.329E-04 0.962E-04 0.139E-03
-.539E+02 -.155E+03 0.839E+02 0.583E+02 0.156E+03 -.883E+02 -.505E+01 -.125E+01 0.452E+01 -.315E-04 0.110E-03 -.214E-04
0.752E+01 0.404E+02 -.321E+02 -.737E+01 -.428E+02 0.342E+02 -.458E-01 0.238E+01 -.214E+01 -.604E-05 -.444E-04 0.163E-04
0.405E+02 0.220E+02 0.307E+02 -.427E+02 -.225E+02 -.330E+02 0.224E+01 0.510E+00 0.219E+01 0.499E-05 -.291E-04 0.884E-07
-.272E+02 0.135E+02 0.478E+02 0.282E+02 -.140E+02 -.509E+02 -.878E+00 0.351E+00 0.305E+01 0.872E-05 -.160E-04 -.340E-04
-.450E+02 0.168E+02 -.252E+02 0.474E+02 -.176E+02 0.274E+02 -.229E+01 0.583E+00 -.221E+01 0.125E-04 -.216E-05 0.133E-04
0.457E+02 -.170E+02 -.248E+02 -.486E+02 0.178E+02 0.255E+02 0.293E+01 -.599E+00 -.107E+01 0.145E-04 0.224E-05 0.481E-04
-.170E+02 -.253E+02 -.491E+02 0.193E+02 0.265E+02 0.514E+02 -.217E+01 -.131E+01 -.195E+01 -.131E-04 0.224E-04 0.308E-04
-.128E+02 -.344E+02 -.903E+01 0.163E+02 0.367E+02 0.103E+02 -.408E+01 -.195E+01 -.147E+01 -.246E-05 0.235E-04 0.162E-05
-.139E+01 -.221E+02 0.515E+02 0.859E+00 0.227E+02 -.547E+02 0.421E+00 -.829E+00 0.308E+01 0.861E-05 0.375E-04 -.117E-04
-.347E+02 -.388E+02 -.572E+01 0.359E+02 0.406E+02 0.692E+01 -.209E+01 -.195E+01 -.807E+00 -.528E-04 0.185E-04 -.220E-04
0.308E+02 -.267E+02 0.771E+01 -.345E+02 0.255E+02 -.888E+01 0.429E+01 0.190E+01 0.135E+01 0.472E-04 0.392E-04 0.171E-04
-----------------------------------------------------------------------------------------------
-.220E+01 -.850E+01 -.286E+01 -.497E-13 -.817E-13 0.551E-13 0.220E+01 0.849E+01 0.287E+01 0.131E-03 0.265E-03 0.413E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74994 2.29152 4.87852 0.009557 -0.090802 0.062978
5.76395 4.78892 4.82525 0.005337 0.096424 -0.145719
2.92844 3.51349 6.50899 0.085215 0.063437 -0.069974
3.29707 5.76673 5.02682 0.944995 -0.132602 -0.136172
3.30644 2.16069 5.64976 -0.200836 0.050063 0.134073
6.08527 3.20633 4.61432 0.004138 -0.068136 -0.097904
2.84324 5.15798 6.50692 0.332906 -0.206698 -0.089424
4.89730 6.13029 4.48166 -0.616727 -0.128016 0.130605
3.34082 1.05152 6.63634 0.109076 -0.056067 -0.022521
2.25922 1.92375 4.62101 0.010555 0.007909 -0.050443
6.50157 3.02476 3.19974 0.076262 -0.186003 0.007384
7.13513 2.91193 5.61538 0.098352 -0.235048 -0.008273
1.46007 5.46876 6.97124 0.048977 0.191678 -0.368080
3.84427 5.75105 7.41981 0.081374 -0.082185 0.406199
3.88322 8.11293 5.28102 -0.608818 0.406904 -0.156191
4.69707 6.48208 3.05690 -0.107055 -0.240134 -0.166947
5.89993 7.17129 4.96081 -0.842838 -0.099576 0.389049
3.20790 7.81117 5.05609 0.569529 0.708852 0.181361
-----------------------------------------------------------------------------------
total drift: 0.005185 -0.014401 0.007863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4947202262 eV
energy without entropy= -90.5089992504 energy(sigma->0) = -90.49947990
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.237 2.986 0.005 4.228
3 1.236 2.971 0.005 4.212
4 1.246 2.926 0.006 4.178
5 0.672 0.955 0.306 1.933
6 0.675 0.966 0.316 1.956
7 0.673 0.955 0.297 1.925
8 0.670 0.920 0.276 1.866
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 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.151 0.001 0.000 0.153
--------------------------------------------------
tot 9.17 15.66 1.22 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.089
User time (sec): 157.205
System time (sec): 0.884
Elapsed time (sec): 158.585
Maximum memory used (kb): 891064.
Average memory used (kb): N/A
Minor page faults: 127833
Major page faults: 0
Voluntary context switches: 3577