./iterations/neb0_image04_iter74_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 2024.09.29 23:55:47
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 0.468 0.230 0.485- 5 1.64 6 1.65
2 0.520 0.481 0.404- 6 1.64 8 1.65
3 0.325 0.362 0.675- 7 1.64 5 1.65
4 0.341 0.607 0.577- 18 0.97 7 1.65
5 0.331 0.232 0.575- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.586 0.335 0.438- 12 1.48 11 1.48 2 1.64 1 1.65
7 0.279 0.517 0.700- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.522 0.646 0.405- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.330 0.112 0.664- 5 1.49
10 0.214 0.234 0.483- 5 1.49
11 0.651 0.278 0.317- 6 1.48
12 0.682 0.350 0.550- 6 1.48
13 0.131 0.529 0.700- 7 1.49
14 0.338 0.562 0.829- 7 1.49
15 0.397 0.729 0.393- 8 1.50
16 0.587 0.683 0.275- 8 1.50
17 0.605 0.695 0.519- 8 1.49
18 0.304 0.689 0.542- 4 0.97
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)
0.467567530 0.230401220 0.484694870
0.519710780 0.481096050 0.403545060
0.325081300 0.361878690 0.675420370
0.341164020 0.607267240 0.576851410
0.330682250 0.231502710 0.575008370
0.586142570 0.335381950 0.438041340
0.279260220 0.517334840 0.700073600
0.522024020 0.646291570 0.404612100
0.329581380 0.112151880 0.664088010
0.213535380 0.234225160 0.483118340
0.651094840 0.278408620 0.317316680
0.681827190 0.350240290 0.550161660
0.130570100 0.528809940 0.700130550
0.338154820 0.561982180 0.829234180
0.397031010 0.728627960 0.392567670
0.587443200 0.682796360 0.274931490
0.605027980 0.694671350 0.519148870
0.304187530 0.689449970 0.542113420
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)
0.46756753 0.23040122 0.48469487
0.51971078 0.48109605 0.40354506
0.32508130 0.36187869 0.67542037
0.34116402 0.60726724 0.57685141
0.33068225 0.23150271 0.57500837
0.58614257 0.33538195 0.43804134
0.27926022 0.51733484 0.70007360
0.52202402 0.64629157 0.40461210
0.32958138 0.11215188 0.66408801
0.21353538 0.23422516 0.48311834
0.65109484 0.27840862 0.31731668
0.68182719 0.35024029 0.55016166
0.13057010 0.52880994 0.70013055
0.33815482 0.56198218 0.82923418
0.39703101 0.72862796 0.39256767
0.58744320 0.68279636 0.27493149
0.60502798 0.69467135 0.51914887
0.30418753 0.68944997 0.54211342
position of ions in cartesian coordinates (Angst):
4.67567530 2.30401220 4.84694870
5.19710780 4.81096050 4.03545060
3.25081300 3.61878690 6.75420370
3.41164020 6.07267240 5.76851410
3.30682250 2.31502710 5.75008370
5.86142570 3.35381950 4.38041340
2.79260220 5.17334840 7.00073600
5.22024020 6.46291570 4.04612100
3.29581380 1.12151880 6.64088010
2.13535380 2.34225160 4.83118340
6.51094840 2.78408620 3.17316680
6.81827190 3.50240290 5.50161660
1.30570100 5.28809940 7.00130550
3.38154820 5.61982180 8.29234180
3.97031010 7.28627960 3.92567670
5.87443200 6.82796360 2.74931490
6.05027980 6.94671350 5.19148870
3.04187530 6.89449970 5.42113420
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710976E+03 (-0.1431712E+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 = 1057.35990740
-Hartree energ DENC = -2849.56896639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29433827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01040002
eigenvalues EBANDS = -269.70207840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.09761886 eV
energy without entropy = 371.10801887 energy(sigma->0) = 371.10108553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3665301E+03 (-0.3537399E+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 = 1057.35990740
-Hartree energ DENC = -2849.56896639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29433827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00383151
eigenvalues EBANDS = -636.24642894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.56749984 eV
energy without entropy = 4.56366834 energy(sigma->0) = 4.56622268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1000154E+03 (-0.9970876E+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 = 1057.35990740
-Hartree energ DENC = -2849.56896639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29433827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02829578
eigenvalues EBANDS = -736.28628889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44789584 eV
energy without entropy = -95.47619162 energy(sigma->0) = -95.45732776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4312539E+01 (-0.4301139E+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 = 1057.35990740
-Hartree energ DENC = -2849.56896639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29433827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03586150
eigenvalues EBANDS = -740.60639358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.76043481 eV
energy without entropy = -99.79629631 energy(sigma->0) = -99.77238864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8255408E-01 (-0.8251586E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6752905 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -2849.56896639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29433827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03549232
eigenvalues EBANDS = -740.68857848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.84298888 eV
energy without entropy = -99.87848120 energy(sigma->0) = -99.85481966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8487048E+01 (-0.3005642E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1216032 magnetization
Broyden mixing:
rms(total) = 0.11581E+01 rms(broyden)= 0.11577E+01
rms(prec ) = 0.12941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
1.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -2951.68491114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92999244
PAW double counting = 3102.29466922 -3040.70114055
entropy T*S EENTRO = 0.02193460
eigenvalues EBANDS = -635.21154385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35594069 eV
energy without entropy = -91.37787529 energy(sigma->0) = -91.36325222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8528047E+00 (-0.1725104E+00)
number of electron 49.9999998 magnetization
augmentation part 2.0335429 magnetization
Broyden mixing:
rms(total) = 0.47909E+00 rms(broyden)= 0.47903E+00
rms(prec ) = 0.58828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
1.1271 1.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -2978.52360884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03333590
PAW double counting = 4725.78571423 -4664.32215063
entropy T*S EENTRO = 0.01792710
eigenvalues EBANDS = -609.48941231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50313595 eV
energy without entropy = -90.52106305 energy(sigma->0) = -90.50911165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3987403E+00 (-0.5596406E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0550859 magnetization
Broyden mixing:
rms(total) = 0.16504E+00 rms(broyden)= 0.16503E+00
rms(prec ) = 0.22995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1889 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -2993.92827629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27435993
PAW double counting = 5435.02879993 -5373.57152825
entropy T*S EENTRO = 0.01655137
eigenvalues EBANDS = -594.91936096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10439567 eV
energy without entropy = -90.12094704 energy(sigma->0) = -90.10991279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9386477E-01 (-0.1360196E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0589201 magnetization
Broyden mixing:
rms(total) = 0.43421E-01 rms(broyden)= 0.43398E-01
rms(prec ) = 0.90798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
2.4091 1.1097 1.1097 1.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3010.15896018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28416096
PAW double counting = 5722.91195257 -5661.50673311
entropy T*S EENTRO = 0.01475381
eigenvalues EBANDS = -579.55076355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01053090 eV
energy without entropy = -90.02528471 energy(sigma->0) = -90.01544884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9130694E-02 (-0.5496928E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0470658 magnetization
Broyden mixing:
rms(total) = 0.34178E-01 rms(broyden)= 0.34163E-01
rms(prec ) = 0.58025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6136
2.4135 2.4135 0.9374 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3020.15367437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69113310
PAW double counting = 5759.46648616 -5698.07685734
entropy T*S EENTRO = 0.01342869
eigenvalues EBANDS = -569.93697505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00140021 eV
energy without entropy = -90.01482890 energy(sigma->0) = -90.00587644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4060442E-02 (-0.1190574E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0528836 magnetization
Broyden mixing:
rms(total) = 0.13034E-01 rms(broyden)= 0.13029E-01
rms(prec ) = 0.31180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5884
2.7286 2.1083 0.9632 1.3649 1.1828 1.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3021.11578099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60043738
PAW double counting = 5688.56858976 -5627.13191133
entropy T*S EENTRO = 0.01350655
eigenvalues EBANDS = -568.93536063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00546065 eV
energy without entropy = -90.01896721 energy(sigma->0) = -90.00996284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2543268E-02 (-0.3963650E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0542208 magnetization
Broyden mixing:
rms(total) = 0.12357E-01 rms(broyden)= 0.12354E-01
rms(prec ) = 0.22631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
2.7082 2.7082 0.9495 1.2215 1.2215 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3023.77257532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68906218
PAW double counting = 5698.34852147 -5636.90656346
entropy T*S EENTRO = 0.01342194
eigenvalues EBANDS = -566.37492934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00800392 eV
energy without entropy = -90.02142586 energy(sigma->0) = -90.01247790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3863063E-02 (-0.1586997E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0523112 magnetization
Broyden mixing:
rms(total) = 0.65771E-02 rms(broyden)= 0.65753E-02
rms(prec ) = 0.13336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
4.0799 2.5103 2.2203 0.9324 1.0654 1.0654 1.0900 1.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3024.90098087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68707962
PAW double counting = 5688.86781407 -5627.42347149
entropy T*S EENTRO = 0.01310103
eigenvalues EBANDS = -565.25046795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01186698 eV
energy without entropy = -90.02496802 energy(sigma->0) = -90.01623400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3103625E-02 (-0.9885569E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0514532 magnetization
Broyden mixing:
rms(total) = 0.51376E-02 rms(broyden)= 0.51362E-02
rms(prec ) = 0.82543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7699
4.7257 2.5046 2.3889 1.1613 1.1613 1.1453 0.9047 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.25498903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72221886
PAW double counting = 5699.37567845 -5637.93119575
entropy T*S EENTRO = 0.01303150
eigenvalues EBANDS = -563.93477324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01497061 eV
energy without entropy = -90.02800211 energy(sigma->0) = -90.01931444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2643057E-02 (-0.3860051E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0511843 magnetization
Broyden mixing:
rms(total) = 0.33872E-02 rms(broyden)= 0.33865E-02
rms(prec ) = 0.52252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
5.8166 2.7310 2.2110 1.7224 1.0859 1.0859 1.1186 1.1186 0.9311 0.8387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.55915419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72365897
PAW double counting = 5697.84678756 -5636.40460387
entropy T*S EENTRO = 0.01308474
eigenvalues EBANDS = -563.63244548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01761367 eV
energy without entropy = -90.03069841 energy(sigma->0) = -90.02197525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1293285E-02 (-0.3821856E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0524598 magnetization
Broyden mixing:
rms(total) = 0.28785E-02 rms(broyden)= 0.28764E-02
rms(prec ) = 0.40012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
6.2804 3.2087 2.5763 1.9577 1.1178 1.1178 1.1776 1.1776 1.1875 0.9218
0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.42273895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70869821
PAW double counting = 5693.74563863 -5632.30084777
entropy T*S EENTRO = 0.01312567
eigenvalues EBANDS = -563.75784133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01890695 eV
energy without entropy = -90.03203262 energy(sigma->0) = -90.02328217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.8299326E-03 (-0.1846564E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0522774 magnetization
Broyden mixing:
rms(total) = 0.12802E-02 rms(broyden)= 0.12792E-02
rms(prec ) = 0.16910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
6.8356 3.4942 2.5245 2.1842 1.0965 1.0965 1.4101 1.1471 1.1471 0.9457
0.9457 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.47803675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70940827
PAW double counting = 5696.66195333 -5635.21814084
entropy T*S EENTRO = 0.01306333
eigenvalues EBANDS = -563.70304282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01973688 eV
energy without entropy = -90.03280021 energy(sigma->0) = -90.02409133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2289796E-03 (-0.3157237E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0522250 magnetization
Broyden mixing:
rms(total) = 0.64006E-03 rms(broyden)= 0.63980E-03
rms(prec ) = 0.86486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0757
7.3314 4.1865 2.6026 2.6026 1.8814 1.0829 1.0829 1.1570 1.1570 1.0467
1.0467 0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.43949639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70733654
PAW double counting = 5696.59136583 -5635.14748195
entropy T*S EENTRO = 0.01308560
eigenvalues EBANDS = -563.73983409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01996586 eV
energy without entropy = -90.03305146 energy(sigma->0) = -90.02432773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 494
total energy-change (2. order) :-0.1545457E-03 (-0.2620160E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0520780 magnetization
Broyden mixing:
rms(total) = 0.40305E-03 rms(broyden)= 0.40284E-03
rms(prec ) = 0.50064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
7.4464 4.3020 2.6100 2.4882 1.8552 1.0818 1.0818 1.1619 1.1619 1.0705
1.0705 0.9142 0.9142 0.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.42977974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70750290
PAW double counting = 5697.70153708 -5636.25770300
entropy T*S EENTRO = 0.01309060
eigenvalues EBANDS = -563.74982684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02012041 eV
energy without entropy = -90.03321101 energy(sigma->0) = -90.02448394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1162435E-04 (-0.1457755E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0520696 magnetization
Broyden mixing:
rms(total) = 0.30913E-03 rms(broyden)= 0.30912E-03
rms(prec ) = 0.38746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0673
7.6573 4.5445 2.5584 2.3316 2.3316 2.0905 1.0985 1.0985 1.1765 1.1765
1.1102 1.0531 0.9595 0.9595 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.43226947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70758657
PAW double counting = 5697.63554779 -5636.19171797
entropy T*S EENTRO = 0.01308585
eigenvalues EBANDS = -563.74742340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02013203 eV
energy without entropy = -90.03321788 energy(sigma->0) = -90.02449398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.3960442E-04 (-0.6958973E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0521328 magnetization
Broyden mixing:
rms(total) = 0.25133E-03 rms(broyden)= 0.25119E-03
rms(prec ) = 0.32478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9903
7.7702 4.6596 2.8159 2.4469 2.3023 1.6639 1.0849 1.0849 1.1556 1.1556
1.1032 1.1032 0.9533 0.9533 0.8325 0.7585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.43160407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70748408
PAW double counting = 5696.98347822 -5635.53954674
entropy T*S EENTRO = 0.01307945
eigenvalues EBANDS = -563.74812117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02017164 eV
energy without entropy = -90.03325108 energy(sigma->0) = -90.02453145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1370667E-05 (-0.9901396E-07)
number of electron 49.9999997 magnetization
augmentation part 2.0521328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.35990740
-Hartree energ DENC = -3026.43330071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70767100
PAW double counting = 5697.14756175 -5635.70365197
entropy T*S EENTRO = 0.01308354
eigenvalues EBANDS = -563.74659521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02017301 eV
energy without entropy = -90.03325655 energy(sigma->0) = -90.02453419
--------------------------------------------------------------------------------------------------------
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 -79.6008 2 -79.4519 3 -79.7509 4 -80.0698 5 -93.1181
6 -93.0109 7 -93.1962 8 -92.5981 9 -39.6475 10 -39.6437
11 -39.6061 12 -39.5637 13 -39.7727 14 -39.6908 15 -39.6514
16 -38.9782 17 -39.4366 18 -44.3832
E-fermi : -5.5747 XC(G=0): -2.6156 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5959 2.00000
2 -24.0165 2.00000
3 -23.6422 2.00000
4 -23.2480 2.00000
5 -14.1989 2.00000
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band No. band energies occupation
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band No. band energies occupation
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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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-16.741 20.541 0.062 0.028 -0.013 -0.078 -0.035 0.017
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-0.022 0.028 0.015 -10.237 0.062 -0.020 12.644 -0.084
0.010 -0.013 -0.041 0.062 -10.316 0.055 -0.084 12.748
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total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.170 0.075 -0.037 0.069 0.030 -0.015
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-0.015 -0.007 0.056 -0.085 0.394 0.016 -0.023 0.072
------------------------ 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 -65.12118 1235.75900 -113.28006 -61.40392 -110.64909 -689.36845
Hartree 709.40249 1615.81413 701.21872 -32.02945 -58.57228 -492.34822
E(xc) -204.50935 -203.55501 -204.57557 -0.07169 -0.24179 -0.51024
Local -1232.26832 -3393.38754 -1183.09528 85.60612 159.58433 1169.97041
n-local 15.02325 15.84108 16.20012 -1.42872 0.11107 1.01009
augment 7.96390 5.97290 8.11606 0.67050 0.52012 0.30899
Kinetic 760.08251 712.54325 766.21950 9.48197 8.75871 9.67597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8936458 -3.4791289 -1.6634511 0.8248052 -0.4889219 -1.2614440
in kB -3.0339564 -5.5741814 -2.6651436 1.3214841 -0.7833397 -2.0210570
external PRESSURE = -3.7577605 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
-----------------------------------------------------------------------------------------------
-.487E+02 0.200E+03 0.672E+02 0.529E+02 -.219E+03 -.761E+02 -.416E+01 0.199E+02 0.888E+01 -.157E-03 0.399E-03 0.939E-04
-.501E+02 -.356E+02 0.140E+03 0.374E+02 0.323E+02 -.147E+03 0.126E+02 0.323E+01 0.701E+01 0.215E-03 0.169E-03 -.213E-03
0.529E+02 0.719E+02 -.173E+03 -.449E+02 -.779E+02 0.188E+03 -.808E+01 0.619E+01 -.150E+02 -.498E-03 -.217E-04 -.185E-03
0.417E+02 -.136E+03 -.111E+02 -.156E+02 0.119E+03 0.164E+01 -.259E+02 0.162E+02 0.961E+01 -.182E-04 -.144E-03 0.247E-03
0.113E+03 0.144E+03 -.108E+02 -.116E+03 -.146E+03 0.104E+02 0.243E+01 0.223E+01 0.438E+00 -.910E-03 -.137E-03 0.371E-03
-.172E+03 0.614E+02 0.460E+02 0.176E+03 -.617E+02 -.457E+02 -.400E+01 0.483E+00 -.357E+00 0.300E-03 0.134E-02 -.524E-03
0.107E+03 -.660E+02 -.147E+03 -.109E+03 0.677E+02 0.149E+03 0.205E+01 -.202E+01 -.203E+01 -.195E-03 0.531E-04 0.217E-03
-.515E+02 -.147E+03 0.593E+02 0.556E+02 0.152E+03 -.618E+02 -.353E+01 -.493E+01 0.204E+01 0.176E-04 -.742E-03 -.157E-03
0.951E+01 0.425E+02 -.282E+02 -.950E+01 -.450E+02 0.300E+02 0.201E-01 0.252E+01 -.193E+01 -.895E-04 -.203E-04 -.219E-04
0.458E+02 0.160E+02 0.269E+02 -.483E+02 -.159E+02 -.289E+02 0.247E+01 -.572E-01 0.196E+01 -.331E-04 -.191E-04 0.536E-04
-.324E+02 0.217E+02 0.394E+02 0.338E+02 -.229E+02 -.421E+02 -.140E+01 0.123E+01 0.261E+01 0.461E-04 0.234E-04 -.188E-04
-.468E+02 0.393E+01 -.281E+02 0.490E+02 -.358E+01 0.307E+02 -.205E+01 -.313E+00 -.243E+01 0.423E-04 0.458E-04 -.586E-04
0.508E+02 -.956E+01 -.138E+02 -.540E+02 0.978E+01 0.138E+02 0.313E+01 -.226E+00 -.759E-02 0.268E-04 -.207E-04 0.401E-04
-.666E+01 -.188E+02 -.489E+02 0.791E+01 0.197E+02 0.516E+02 -.127E+01 -.961E+00 -.277E+01 -.566E-04 0.107E-04 -.124E-04
0.209E+02 -.373E+02 0.250E+02 -.232E+02 0.388E+02 -.255E+02 0.235E+01 -.171E+01 0.396E+00 0.103E-03 -.511E-05 -.229E-04
-.217E+02 -.223E+02 0.385E+02 0.232E+02 0.231E+02 -.411E+02 -.128E+01 -.745E+00 0.264E+01 -.332E-04 -.258E-04 0.613E-04
-.352E+02 -.287E+02 -.219E+02 0.368E+02 0.298E+02 0.242E+02 -.172E+01 -.990E+00 -.236E+01 -.635E-04 -.255E-04 -.919E-04
0.484E+02 -.927E+02 0.289E+02 -.518E+02 0.100E+03 -.321E+02 0.304E+01 -.722E+01 0.324E+01 -.211E-04 0.120E-03 -.285E-04
-----------------------------------------------------------------------------------------------
0.254E+02 -.328E+02 -.120E+02 0.284E-13 -.284E-13 -.639E-13 -.254E+02 0.328E+02 0.119E+02 -.132E-02 0.999E-03 -.250E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67568 2.30401 4.84695 0.070489 0.052361 -0.010728
5.19711 4.81096 4.03545 -0.154146 -0.029181 -0.118327
3.25081 3.61879 6.75420 -0.002708 0.183869 0.018814
3.41164 6.07267 5.76851 0.109426 -0.100653 0.174160
3.30682 2.31503 5.75008 -0.085470 -0.033341 0.113310
5.86143 3.35382 4.38041 -0.254179 0.137449 -0.010053
2.79260 5.17335 7.00074 -0.179667 -0.235279 0.332479
5.22024 6.46292 4.04612 0.581780 0.190408 -0.418542
3.29581 1.12152 6.64088 0.030506 -0.025236 -0.117347
2.13535 2.34225 4.83118 -0.029087 -0.018082 0.004602
6.51095 2.78409 3.17317 -0.024133 -0.012339 -0.028581
6.81827 3.50240 5.50162 0.147236 0.036860 0.097675
1.30570 5.28810 7.00131 -0.019569 -0.003693 0.019673
3.38155 5.61982 8.29234 -0.026265 -0.069745 0.000513
3.97031 7.28628 3.92568 0.010402 -0.182685 -0.146576
5.87443 6.82796 2.74931 0.216296 -0.017671 0.040845
6.05028 6.94671 5.19149 -0.105209 0.038058 -0.060621
3.04188 6.89450 5.42113 -0.285701 0.088901 0.108706
-----------------------------------------------------------------------------------
total drift: 0.014338 0.014844 -0.013897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0201730082 eV
energy without entropy= -90.0332565452 energy(sigma->0) = -90.02453419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.231 2.979 0.004 4.215
3 1.235 2.976 0.005 4.216
4 1.243 2.971 0.010 4.224
5 0.672 0.956 0.306 1.934
6 0.671 0.957 0.307 1.934
7 0.674 0.964 0.304 1.941
8 0.678 0.956 0.210 1.844
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 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 159.833
User time (sec): 158.985
System time (sec): 0.848
Elapsed time (sec): 160.017
Maximum memory used (kb): 885132.
Average memory used (kb): N/A
Minor page faults: 154048
Major page faults: 0
Voluntary context switches: 5376