./iterations/neb0_image08_iter83_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 00:20:53
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 0.218 0.489- 6 1.64 5 1.65
2 0.558 0.459 0.401- 8 1.64 6 1.64
3 0.330 0.353 0.677- 5 1.65 7 1.65
4 0.368 0.585 0.543- 8 1.64 7 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.330 0.100 0.664- 5 1.48
10 0.218 0.226 0.484- 5 1.49
11 0.663 0.245 0.324- 6 1.48
12 0.697 0.315 0.560- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.572 0.800- 7 1.49
15 0.333 0.842 0.417- 18 0.75
16 0.472 0.684 0.333- 8 1.48
17 0.608 0.671 0.539- 8 1.49
18 0.314 0.816 0.484- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471982700 0.218447290 0.489253220
0.557821250 0.459492210 0.400722170
0.329698180 0.352878690 0.677120770
0.367917060 0.585285010 0.543290380
0.333528800 0.221246330 0.578204480
0.602400470 0.307451440 0.444249790
0.298705770 0.514854550 0.675124730
0.504434690 0.605019100 0.453779890
0.329985920 0.099992890 0.663855410
0.217999640 0.226112560 0.484064320
0.663402950 0.244624720 0.324449070
0.696642680 0.314629130 0.559688620
0.152186970 0.537880000 0.665304160
0.356307420 0.571667000 0.799841320
0.333100290 0.842317880 0.416527710
0.472109060 0.683963960 0.332759360
0.608017480 0.670553120 0.538702130
0.313844770 0.816102100 0.484120430
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)
0.47198270 0.21844729 0.48925322
0.55782125 0.45949221 0.40072217
0.32969818 0.35287869 0.67712077
0.36791706 0.58528501 0.54329038
0.33352880 0.22124633 0.57820448
0.60240047 0.30745144 0.44424979
0.29870577 0.51485455 0.67512473
0.50443469 0.60501910 0.45377989
0.32998592 0.09999289 0.66385541
0.21799964 0.22611256 0.48406432
0.66340295 0.24462472 0.32444907
0.69664268 0.31462913 0.55968862
0.15218697 0.53788000 0.66530416
0.35630742 0.57166700 0.79984132
0.33310029 0.84231788 0.41652771
0.47210906 0.68396396 0.33275936
0.60801748 0.67055312 0.53870213
0.31384477 0.81610210 0.48412043
position of ions in cartesian coordinates (Angst):
4.71982700 2.18447290 4.89253220
5.57821250 4.59492210 4.00722170
3.29698180 3.52878690 6.77120770
3.67917060 5.85285010 5.43290380
3.33528800 2.21246330 5.78204480
6.02400470 3.07451440 4.44249790
2.98705770 5.14854550 6.75124730
5.04434690 6.05019100 4.53779890
3.29985920 0.99992890 6.63855410
2.17999640 2.26112560 4.84064320
6.63402950 2.44624720 3.24449070
6.96642680 3.14629130 5.59688620
1.52186970 5.37880000 6.65304160
3.56307420 5.71667000 7.99841320
3.33100290 8.42317880 4.16527710
4.72109060 6.83963960 3.32759360
6.08017480 6.70553120 5.38702130
3.13844770 8.16102100 4.84120430
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4058 (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) : 0.3759015E+03 (-0.1428011E+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 = 1097.16748820
-Hartree energ DENC = -2888.17697265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20902732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00550427
eigenvalues EBANDS = -266.02833123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.90153390 eV
energy without entropy = 375.89602963 energy(sigma->0) = 375.89969914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3721764E+03 (-0.3587759E+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 = 1097.16748820
-Hartree energ DENC = -2888.17697265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20902732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00457111
eigenvalues EBANDS = -638.20380750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72512448 eV
energy without entropy = 3.72055336 energy(sigma->0) = 3.72360077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1004402E+03 (-0.1001013E+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 = 1097.16748820
-Hartree energ DENC = -2888.17697265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20902732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01549797
eigenvalues EBANDS = -738.65494685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71508802 eV
energy without entropy = -96.73058599 energy(sigma->0) = -96.72025401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4396918E+01 (-0.4386823E+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 = 1097.16748820
-Hartree energ DENC = -2888.17697265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20902732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02074482
eigenvalues EBANDS = -743.05711155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11200587 eV
energy without entropy = -101.13275069 energy(sigma->0) = -101.11892081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8743065E-01 (-0.8739239E-01)
number of electron 50.0000102 magnetization
augmentation part 2.6957462 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -2888.17697265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20902732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034058
eigenvalues EBANDS = -743.14413796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19943652 eV
energy without entropy = -101.21977710 energy(sigma->0) = -101.20621671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8617337E+01 (-0.3077521E+01)
number of electron 50.0000084 magnetization
augmentation part 2.1275691 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11881E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
1.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -2989.95347948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00628035
PAW double counting = 3156.31541095 -3094.70027871
entropy T*S EENTRO = 0.01858902
eigenvalues EBANDS = -638.07126060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58209907 eV
energy without entropy = -92.60068809 energy(sigma->0) = -92.58829541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8659845E+00 (-0.1686460E+00)
number of electron 50.0000081 magnetization
augmentation part 2.0416052 magnetization
Broyden mixing:
rms(total) = 0.48075E+00 rms(broyden)= 0.48068E+00
rms(prec ) = 0.58534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.1124 1.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3016.48945853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17173437
PAW double counting = 4872.44479500 -4810.95382241
entropy T*S EENTRO = 0.01623135
eigenvalues EBANDS = -612.70823374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71611457 eV
energy without entropy = -91.73234592 energy(sigma->0) = -91.72152502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3798029E+00 (-0.5578553E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0611158 magnetization
Broyden mixing:
rms(total) = 0.16236E+00 rms(broyden)= 0.16235E+00
rms(prec ) = 0.22224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1905 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3032.29731408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47183221
PAW double counting = 5643.40518293 -5581.92435000
entropy T*S EENTRO = 0.01475843
eigenvalues EBANDS = -597.80906055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33631166 eV
energy without entropy = -91.35107009 energy(sigma->0) = -91.34123113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8328329E-01 (-0.1298929E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0630291 magnetization
Broyden mixing:
rms(total) = 0.42591E-01 rms(broyden)= 0.42568E-01
rms(prec ) = 0.86619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
2.4654 1.0954 1.0954 1.7191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3048.15483484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46829527
PAW double counting = 5945.35995523 -5883.93255446
entropy T*S EENTRO = 0.01467441
eigenvalues EBANDS = -582.81120337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25302836 eV
energy without entropy = -91.26770277 energy(sigma->0) = -91.25791983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9433345E-02 (-0.4720738E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0522550 magnetization
Broyden mixing:
rms(total) = 0.30794E-01 rms(broyden)= 0.30781E-01
rms(prec ) = 0.53783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
2.5022 2.5022 0.9474 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3058.47195544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87218420
PAW double counting = 5959.60398374 -5898.19170632
entropy T*S EENTRO = 0.01500008
eigenvalues EBANDS = -572.87374068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24359502 eV
energy without entropy = -91.25859510 energy(sigma->0) = -91.24859505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4729185E-02 (-0.1407815E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0599855 magnetization
Broyden mixing:
rms(total) = 0.15779E-01 rms(broyden)= 0.15771E-01
rms(prec ) = 0.30613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
2.8235 2.0056 2.0056 0.9429 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3059.62118714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76376208
PAW double counting = 5868.56788372 -5807.10618293
entropy T*S EENTRO = 0.01491973
eigenvalues EBANDS = -571.67015905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24832420 eV
energy without entropy = -91.26324393 energy(sigma->0) = -91.25329745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2922484E-02 (-0.3215721E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0607323 magnetization
Broyden mixing:
rms(total) = 0.12807E-01 rms(broyden)= 0.12806E-01
rms(prec ) = 0.20654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7844
3.6310 2.5915 1.9697 0.9970 1.0147 1.1434 1.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3062.60790097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86431329
PAW double counting = 5890.98184031 -5829.51694895
entropy T*S EENTRO = 0.01486204
eigenvalues EBANDS = -568.79005179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25124669 eV
energy without entropy = -91.26610872 energy(sigma->0) = -91.25620070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3717867E-02 (-0.1864558E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0574285 magnetization
Broyden mixing:
rms(total) = 0.45238E-02 rms(broyden)= 0.45188E-02
rms(prec ) = 0.89590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
4.4351 2.5495 2.1967 1.3255 0.9546 1.0484 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.23647251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88454313
PAW double counting = 5894.37446344 -5832.91273474
entropy T*S EENTRO = 0.01492619
eigenvalues EBANDS = -567.18232945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25496455 eV
energy without entropy = -91.26989075 energy(sigma->0) = -91.25993995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3143319E-02 (-0.5574691E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0568753 magnetization
Broyden mixing:
rms(total) = 0.40875E-02 rms(broyden)= 0.40860E-02
rms(prec ) = 0.62077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
5.5872 2.6738 2.3972 1.6392 0.9124 1.0758 1.0758 1.0644 1.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.91253377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89664857
PAW double counting = 5901.84313165 -5840.38266754
entropy T*S EENTRO = 0.01495464
eigenvalues EBANDS = -566.52028081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25810787 eV
energy without entropy = -91.27306251 energy(sigma->0) = -91.26309275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2002588E-02 (-0.1705448E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0565666 magnetization
Broyden mixing:
rms(total) = 0.38261E-02 rms(broyden)= 0.38258E-02
rms(prec ) = 0.51313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0193
6.3911 2.8558 2.4273 2.0197 1.1868 1.1868 0.9578 0.9578 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3065.13368795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89962000
PAW double counting = 5902.42277053 -5840.96423401
entropy T*S EENTRO = 0.01494133
eigenvalues EBANDS = -566.30215976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26011046 eV
energy without entropy = -91.27505179 energy(sigma->0) = -91.26509090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1208807E-02 (-0.4113128E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0581728 magnetization
Broyden mixing:
rms(total) = 0.23362E-02 rms(broyden)= 0.23336E-02
rms(prec ) = 0.30799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0134
6.8807 3.1967 2.5605 1.9845 1.1499 1.1499 1.1584 0.9449 0.9449 1.0885
1.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.89680115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88102582
PAW double counting = 5893.02088093 -5831.55866934
entropy T*S EENTRO = 0.01491088
eigenvalues EBANDS = -566.52530580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26131927 eV
energy without entropy = -91.27623015 energy(sigma->0) = -91.26628956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2805031E-03 (-0.6722829E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0579121 magnetization
Broyden mixing:
rms(total) = 0.13113E-02 rms(broyden)= 0.13108E-02
rms(prec ) = 0.16915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0207
7.1360 3.4787 2.6031 2.2064 1.6362 1.1837 1.1837 1.1173 1.1173 0.9210
0.9210 0.7440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.94491879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88393165
PAW double counting = 5895.35121070 -5833.89007182
entropy T*S EENTRO = 0.01493566
eigenvalues EBANDS = -566.47932657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26159977 eV
energy without entropy = -91.27653544 energy(sigma->0) = -91.26657833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2475887E-03 (-0.5104456E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0577707 magnetization
Broyden mixing:
rms(total) = 0.11996E-02 rms(broyden)= 0.11992E-02
rms(prec ) = 0.15008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
7.3422 4.0425 2.5711 2.4262 1.8309 1.1404 1.1404 1.0587 1.0587 0.9081
0.9081 0.8050 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.90417800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88211847
PAW double counting = 5895.17908456 -5833.71773335
entropy T*S EENTRO = 0.01494019
eigenvalues EBANDS = -566.51871862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26184736 eV
energy without entropy = -91.27678755 energy(sigma->0) = -91.26682742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5168679E-04 (-0.6462732E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0576725 magnetization
Broyden mixing:
rms(total) = 0.60818E-03 rms(broyden)= 0.60809E-03
rms(prec ) = 0.76826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9948
7.5494 4.1964 2.6202 2.4755 1.8694 1.0777 1.0777 1.1401 1.1401 1.0077
1.0077 0.9297 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.90055322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88220160
PAW double counting = 5895.48452710 -5834.02333826
entropy T*S EENTRO = 0.01493220
eigenvalues EBANDS = -566.52230786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26189905 eV
energy without entropy = -91.27683124 energy(sigma->0) = -91.26687645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.4078068E-04 (-0.2284634E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0576592 magnetization
Broyden mixing:
rms(total) = 0.64671E-03 rms(broyden)= 0.64593E-03
rms(prec ) = 0.83064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9887
7.7318 4.5199 2.6099 2.6099 1.7478 1.7478 0.9503 0.9503 1.1440 1.1440
1.0282 1.0282 0.9293 0.9293 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.90078652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88234828
PAW double counting = 5895.76325965 -5834.30208433
entropy T*S EENTRO = 0.01492335
eigenvalues EBANDS = -566.52223966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26193983 eV
energy without entropy = -91.27686318 energy(sigma->0) = -91.26691428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1765051E-04 (-0.3688397E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0576336 magnetization
Broyden mixing:
rms(total) = 0.32839E-03 rms(broyden)= 0.32835E-03
rms(prec ) = 0.41742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9874
7.8911 4.7642 2.8257 2.5229 1.9865 1.9865 0.9579 0.9579 1.1533 1.1533
1.0748 1.0748 0.9334 0.9334 0.7909 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.90658173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88267557
PAW double counting = 5896.40251113 -5834.94149115
entropy T*S EENTRO = 0.01492952
eigenvalues EBANDS = -566.51664022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26195748 eV
energy without entropy = -91.27688700 energy(sigma->0) = -91.26693398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.9444720E-05 (-0.3759590E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0576336 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.16748820
-Hartree energ DENC = -3064.91122761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88300535
PAW double counting = 5896.63050546 -5835.16956927
entropy T*S EENTRO = 0.01493130
eigenvalues EBANDS = -566.51225155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26196692 eV
energy without entropy = -91.27689823 energy(sigma->0) = -91.26694402
--------------------------------------------------------------------------------------------------------
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 -79.6767 2 -79.6924 3 -79.7363 4 -79.7303 5 -93.1438
6 -93.1150 7 -93.1921 8 -93.1171 9 -39.6957 10 -39.6476
11 -39.6884 12 -39.6381 13 -39.7352 14 -39.7406 15 -40.3472
16 -39.6769 17 -39.6875 18 -40.3725
E-fermi : -5.7462 XC(G=0): -2.5832 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3289 2.00000
2 -23.8029 2.00000
3 -23.7884 2.00000
4 -23.2416 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.759 20.564 0.055 0.026 -0.004 -0.070 -0.033 0.005
-0.044 0.055 -10.248 0.012 -0.038 12.659 -0.016 0.051
-0.021 0.026 0.012 -10.250 0.063 -0.016 12.661 -0.084
0.003 -0.004 -0.038 0.063 -10.341 0.051 -0.084 12.784
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0.026 -0.033 -0.016 12.661 -0.084 0.021 -15.559 0.113
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total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.153 0.071 -0.011 0.062 0.029 -0.004
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0.153 0.141 2.268 -0.028 0.076 0.281 -0.017 0.052
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-0.004 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 72.80061 1243.92465 -219.55989 -70.05071 -53.67379 -722.95937
Hartree 785.30243 1696.99540 582.60142 -54.72906 -38.58554 -469.96287
E(xc) -204.67456 -204.07280 -204.74992 -0.06573 -0.08633 -0.63486
Local -1438.83751 -3501.84571 -947.51774 124.60712 89.48483 1168.75877
n-local 15.17388 14.66008 15.22257 0.03805 0.22571 0.66626
augment 7.61539 6.94765 7.79784 0.00481 0.04668 0.76883
Kinetic 752.49309 734.06340 755.33146 -0.34455 2.70337 23.23712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5936233 -1.7942679 -3.3412179 -0.5400608 0.1149205 -0.1261181
in kB -4.1554445 -2.8747353 -5.3532236 -0.8652732 0.1841230 -0.2020636
external PRESSURE = -4.1278012 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
-----------------------------------------------------------------------------------------------
-.360E+02 0.193E+03 0.643E+02 0.374E+02 -.210E+03 -.728E+02 -.139E+01 0.178E+02 0.854E+01 -.596E-04 0.346E-04 0.976E-04
-.118E+03 -.423E+02 0.171E+03 0.120E+03 0.432E+02 -.190E+03 -.151E+01 -.105E+01 0.195E+02 0.986E-04 0.177E-03 -.474E-03
0.683E+02 0.630E+02 -.195E+03 -.631E+02 -.688E+02 0.214E+03 -.527E+01 0.588E+01 -.197E+02 -.518E-04 -.276E-05 0.536E-03
0.973E+02 -.151E+03 0.119E+02 -.111E+03 0.160E+03 -.202E+02 0.132E+02 -.967E+01 0.843E+01 -.777E-04 0.293E-03 0.543E-04
0.117E+03 0.140E+03 -.143E+02 -.120E+03 -.142E+03 0.141E+02 0.275E+01 0.207E+01 0.174E+00 0.629E-04 0.296E-03 0.300E-03
-.171E+03 0.756E+02 0.389E+02 0.174E+03 -.764E+02 -.387E+02 -.316E+01 0.821E+00 -.222E+00 -.195E-03 0.305E-03 -.132E-03
0.108E+03 -.861E+02 -.136E+03 -.109E+03 0.876E+02 0.138E+03 0.182E+01 -.157E+01 -.240E+01 0.234E-03 -.249E-03 -.120E-03
-.807E+02 -.155E+03 0.553E+02 0.824E+02 0.157E+03 -.562E+02 -.177E+01 -.254E+01 0.861E+00 -.175E-03 -.328E-03 0.174E-04
0.109E+02 0.416E+02 -.288E+02 -.110E+02 -.443E+02 0.306E+02 0.760E-01 0.262E+01 -.185E+01 -.336E-04 -.443E-04 0.450E-04
0.459E+02 0.146E+02 0.271E+02 -.484E+02 -.145E+02 -.291E+02 0.243E+01 -.900E-01 0.200E+01 -.363E-04 0.320E-05 0.212E-04
-.314E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.135E+01 0.261E+01 0.327E-04 -.698E-05 -.695E-04
-.455E+02 0.716E+01 -.295E+02 0.475E+02 -.701E+01 0.319E+02 -.198E+01 -.140E+00 -.243E+01 0.404E-04 0.291E-04 0.400E-04
0.515E+02 -.144E+02 -.104E+02 -.546E+02 0.149E+02 0.102E+02 0.315E+01 -.494E+00 0.215E+00 -.206E-04 -.130E-04 0.490E-04
-.622E+01 -.237E+02 -.488E+02 0.746E+01 0.249E+02 0.515E+02 -.124E+01 -.121E+01 -.269E+01 0.142E-04 0.125E-04 0.426E-04
0.569E+01 -.204E+02 0.292E+02 -.448E+01 0.223E+02 -.337E+02 -.128E+01 -.176E+01 0.458E+01 0.374E-04 0.100E-04 0.445E-04
0.832E+00 -.321E+02 0.433E+02 -.151E+01 0.338E+02 -.460E+02 0.711E+00 -.172E+01 0.266E+01 0.189E-04 0.276E-04 -.340E-04
-.400E+02 -.322E+02 -.197E+02 0.422E+02 0.336E+02 0.214E+02 -.218E+01 -.139E+01 -.179E+01 -.186E-04 0.938E-05 0.973E-05
0.190E+02 -.132E+02 -.120E+02 -.204E+02 0.116E+02 0.166E+02 0.133E+01 0.181E+01 -.457E+01 0.494E-04 0.152E-04 0.241E-04
-----------------------------------------------------------------------------------------------
-.440E+01 -.107E+02 -.140E+02 -.355E-13 0.782E-13 0.142E-13 0.441E+01 0.107E+02 0.140E+02 -.803E-04 0.568E-03 0.452E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71983 2.18447 4.89253 -0.090969 -0.027940 0.041130
5.57821 4.59492 4.00722 0.135742 -0.112841 0.003514
3.29698 3.52879 6.77121 -0.016383 0.076180 0.012369
3.67917 5.85285 5.43290 -0.088118 -0.089750 0.168701
3.33529 2.21246 5.78204 0.018652 -0.071579 -0.080316
6.02400 3.07451 4.44250 0.046559 0.001191 -0.013874
2.98706 5.14855 6.75125 0.058698 -0.042820 -0.095263
5.04435 6.05019 4.53780 0.001165 0.017536 -0.038863
3.29986 0.99993 6.63855 0.016465 0.011822 0.002043
2.18000 2.26113 4.84064 0.004409 -0.004663 0.015631
6.63403 2.44625 3.24449 -0.005192 -0.058413 0.035662
6.96643 3.14629 5.59689 0.027987 0.006158 -0.034288
1.52187 5.37880 6.65304 -0.006305 0.008969 -0.001835
3.56307 5.71667 7.99841 0.004923 0.006521 -0.002030
3.33100 8.42318 4.16528 -0.064704 0.164785 0.006707
4.72109 6.83964 3.32759 0.030234 -0.015594 0.000134
6.08017 6.70553 5.38702 0.017799 -0.008354 -0.020780
3.13845 8.16102 4.84120 -0.090964 0.138793 0.001358
-----------------------------------------------------------------------------------
total drift: 0.009357 0.016854 0.009461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2619669230 eV
energy without entropy= -91.2768982257 energy(sigma->0) = -91.26694402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
2 1.237 2.975 0.005 4.217
3 1.238 2.967 0.005 4.210
4 1.236 2.975 0.005 4.215
5 0.673 0.955 0.303 1.931
6 0.672 0.958 0.307 1.937
7 0.673 0.954 0.302 1.929
8 0.674 0.960 0.308 1.942
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.040
User time (sec): 157.236
System time (sec): 0.804
Elapsed time (sec): 158.193
Maximum memory used (kb): 885708.
Average memory used (kb): N/A
Minor page faults: 173671
Major page faults: 0
Voluntary context switches: 2031