iterations/neb0_image01_iter216_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 06:34:35
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 0.464 0.256 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.324 0.374 0.676- 5 1.64 7 1.65
4 0.269 0.638 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.49
10 0.210 0.259 0.477- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.368 0.544- 6 1.49
13 0.109 0.494 0.750- 7 1.49
14 0.324 0.542 0.861- 7 1.49
15 0.403 0.679 0.314- 8 1.49
16 0.643 0.707 0.277- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.357 0.677 0.611- 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)
0.463803800 0.256379300 0.477881470
0.556051250 0.477032270 0.351313480
0.323684250 0.374139700 0.676304240
0.269299460 0.638274550 0.626457150
0.327259750 0.250769750 0.568497070
0.596994910 0.336967040 0.426523600
0.255095120 0.512884690 0.733039060
0.539018990 0.640428570 0.361060970
0.328682120 0.122874510 0.644162110
0.210125530 0.259476170 0.476891480
0.665696080 0.250423150 0.327590390
0.683718980 0.368426190 0.543572630
0.108736940 0.494166990 0.750279300
0.324472140 0.542153630 0.861460000
0.402944830 0.678526880 0.314100090
0.642507710 0.707197540 0.277294050
0.554992450 0.685349960 0.503446300
0.357001590 0.677046930 0.611184500
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)
0.46380380 0.25637930 0.47788147
0.55605125 0.47703227 0.35131348
0.32368425 0.37413970 0.67630424
0.26929946 0.63827455 0.62645715
0.32725975 0.25076975 0.56849707
0.59699491 0.33696704 0.42652360
0.25509512 0.51288469 0.73303906
0.53901899 0.64042857 0.36106097
0.32868212 0.12287451 0.64416211
0.21012553 0.25947617 0.47689148
0.66569608 0.25042315 0.32759039
0.68371898 0.36842619 0.54357263
0.10873694 0.49416699 0.75027930
0.32447214 0.54215363 0.86146000
0.40294483 0.67852688 0.31410009
0.64250771 0.70719754 0.27729405
0.55499245 0.68534996 0.50344630
0.35700159 0.67704693 0.61118450
position of ions in cartesian coordinates (Angst):
4.63803800 2.56379300 4.77881470
5.56051250 4.77032270 3.51313480
3.23684250 3.74139700 6.76304240
2.69299460 6.38274550 6.26457150
3.27259750 2.50769750 5.68497070
5.96994910 3.36967040 4.26523600
2.55095120 5.12884690 7.33039060
5.39018990 6.40428570 3.61060970
3.28682120 1.22874510 6.44162110
2.10125530 2.59476170 4.76891480
6.65696080 2.50423150 3.27590390
6.83718980 3.68426190 5.43572630
1.08736940 4.94166990 7.50279300
3.24472140 5.42153630 8.61460000
4.02944830 6.78526880 3.14100090
6.42507710 7.07197540 2.77294050
5.54992450 6.85349960 5.03446300
3.57001590 6.77046930 6.11184500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4061 (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) : 0.3656844E+03 (-0.1429943E+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 = 837.83792306
-Hartree energ DENC = -2632.25788228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85316901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00098643
eigenvalues EBANDS = -272.47462373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.68439048 eV
energy without entropy = 365.68340405 energy(sigma->0) = 365.68406167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624319E+03 (-0.3494126E+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 = 837.83792306
-Hartree energ DENC = -2632.25788228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85316901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00187088
eigenvalues EBANDS = -634.90738310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25251556 eV
energy without entropy = 3.25064468 energy(sigma->0) = 3.25189193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9867914E+02 (-0.9833415E+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 = 837.83792306
-Hartree energ DENC = -2632.25788228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85316901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02085764
eigenvalues EBANDS = -733.60551258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42662716 eV
energy without entropy = -95.44748480 energy(sigma->0) = -95.43357971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4803401E+01 (-0.4791669E+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 = 837.83792306
-Hartree energ DENC = -2632.25788228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85316901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03080700
eigenvalues EBANDS = -738.41886300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23002822 eV
energy without entropy = -100.26083523 energy(sigma->0) = -100.24029722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9583474E-01 (-0.9578396E-01)
number of electron 49.9999895 magnetization
augmentation part 2.6722152 magnetization
Broyden mixing:
rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2632.25788228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85316901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03036969
eigenvalues EBANDS = -738.51426044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32586297 eV
energy without entropy = -100.35623266 energy(sigma->0) = -100.33598620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632180E+01 (-0.3094549E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1092413 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11672E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2735.20694433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62538268
PAW double counting = 3105.91847207 -3044.33242701
entropy T*S EENTRO = 0.02306216
eigenvalues EBANDS = -632.19430267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69368284 eV
energy without entropy = -91.71674500 energy(sigma->0) = -91.70137023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8058235E+00 (-0.1831642E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0223510 magnetization
Broyden mixing:
rms(total) = 0.48386E+00 rms(broyden)= 0.48379E+00
rms(prec ) = 0.58896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.1417 1.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2761.33401026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71731516
PAW double counting = 4731.44571234 -4669.97035483
entropy T*S EENTRO = 0.02077193
eigenvalues EBANDS = -607.24036789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88785930 eV
energy without entropy = -90.90863123 energy(sigma->0) = -90.89478328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3759303E+00 (-0.5525900E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0454982 magnetization
Broyden mixing:
rms(total) = 0.16731E+00 rms(broyden)= 0.16729E+00
rms(prec ) = 0.22656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2045 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2776.17047904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95493774
PAW double counting = 5447.71291560 -5386.23913398
entropy T*S EENTRO = 0.01889022
eigenvalues EBANDS = -593.26213376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51192897 eV
energy without entropy = -90.53081919 energy(sigma->0) = -90.51822571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8275640E-01 (-0.1337081E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0487833 magnetization
Broyden mixing:
rms(total) = 0.42305E-01 rms(broyden)= 0.42282E-01
rms(prec ) = 0.83372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.3884 1.1085 1.1085 1.5262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2791.99431947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98253769
PAW double counting = 5755.94615884 -5694.52818819
entropy T*S EENTRO = 0.01799771
eigenvalues EBANDS = -578.32643341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42917258 eV
energy without entropy = -90.44717029 energy(sigma->0) = -90.43517181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4585898E-02 (-0.4671820E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0376904 magnetization
Broyden mixing:
rms(total) = 0.32031E-01 rms(broyden)= 0.32017E-01
rms(prec ) = 0.53527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.2907 2.2907 0.9208 1.1259 1.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2800.72286554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35534841
PAW double counting = 5793.22139458 -5731.81823640
entropy T*S EENTRO = 0.01744271
eigenvalues EBANDS = -569.95074468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42458668 eV
energy without entropy = -90.44202938 energy(sigma->0) = -90.43040091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4000989E-02 (-0.7365922E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0408010 magnetization
Broyden mixing:
rms(total) = 0.12485E-01 rms(broyden)= 0.12483E-01
rms(prec ) = 0.30791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.6673 1.9457 1.0092 1.2282 1.2301 1.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2801.40130540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28877271
PAW double counting = 5737.00670379 -5675.56892729
entropy T*S EENTRO = 0.01712746
eigenvalues EBANDS = -569.24403320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42858767 eV
energy without entropy = -90.44571513 energy(sigma->0) = -90.43429682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3509164E-02 (-0.6806230E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0450151 magnetization
Broyden mixing:
rms(total) = 0.13340E-01 rms(broyden)= 0.13331E-01
rms(prec ) = 0.23143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.6271 2.5737 0.9494 1.1208 1.1208 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2803.81886402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36358003
PAW double counting = 5738.22816140 -5676.77899513
entropy T*S EENTRO = 0.01673657
eigenvalues EBANDS = -566.91578993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43209683 eV
energy without entropy = -90.44883340 energy(sigma->0) = -90.43767569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2408843E-02 (-0.1695701E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0430136 magnetization
Broyden mixing:
rms(total) = 0.74213E-02 rms(broyden)= 0.74195E-02
rms(prec ) = 0.14470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
3.2473 2.5682 1.9490 0.9265 1.0866 1.0866 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2804.75354618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35964162
PAW double counting = 5723.07370794 -5661.62385412
entropy T*S EENTRO = 0.01669618
eigenvalues EBANDS = -565.98022537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43450567 eV
energy without entropy = -90.45120186 energy(sigma->0) = -90.44007107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3127288E-02 (-0.1410235E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0416783 magnetization
Broyden mixing:
rms(total) = 0.66082E-02 rms(broyden)= 0.66051E-02
rms(prec ) = 0.98640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
4.3685 2.4175 2.4175 1.1468 1.1468 1.0604 0.8869 0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.15356937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39263542
PAW double counting = 5731.38460014 -5669.93482814
entropy T*S EENTRO = 0.01653167
eigenvalues EBANDS = -564.61607694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43763296 eV
energy without entropy = -90.45416463 energy(sigma->0) = -90.44314352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1710432E-02 (-0.3177042E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0407579 magnetization
Broyden mixing:
rms(total) = 0.53165E-02 rms(broyden)= 0.53156E-02
rms(prec ) = 0.75807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7341
4.9319 2.5552 2.4535 1.0673 1.0673 1.2441 1.0850 1.0850 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.67206208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40745074
PAW double counting = 5735.37539929 -5673.92803148
entropy T*S EENTRO = 0.01643074
eigenvalues EBANDS = -564.11160486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43934339 eV
energy without entropy = -90.45577414 energy(sigma->0) = -90.44482031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1403019E-02 (-0.1034538E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0429825 magnetization
Broyden mixing:
rms(total) = 0.37683E-02 rms(broyden)= 0.37627E-02
rms(prec ) = 0.52537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8542
6.0013 2.9157 2.5638 1.8170 1.0187 1.0187 1.1172 1.1172 0.9785 0.9785
0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.57797176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39178800
PAW double counting = 5729.21353662 -5667.76159324
entropy T*S EENTRO = 0.01640659
eigenvalues EBANDS = -564.19598688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44074641 eV
energy without entropy = -90.45715300 energy(sigma->0) = -90.44621528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7868755E-03 (-0.1359452E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0429544 magnetization
Broyden mixing:
rms(total) = 0.32593E-02 rms(broyden)= 0.32591E-02
rms(prec ) = 0.40755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
6.4884 3.0807 2.3362 2.3362 1.0327 1.0327 1.1396 1.1396 1.0138 1.0138
0.9990 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.62715775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38988997
PAW double counting = 5730.18356407 -5668.73222930
entropy T*S EENTRO = 0.01642533
eigenvalues EBANDS = -564.14509986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44153329 eV
energy without entropy = -90.45795861 energy(sigma->0) = -90.44700840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3150883E-03 (-0.1010917E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0427868 magnetization
Broyden mixing:
rms(total) = 0.14826E-02 rms(broyden)= 0.14815E-02
rms(prec ) = 0.19098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
6.9740 3.5483 2.4267 2.4267 1.6882 1.0605 1.0605 1.1343 1.1343 0.9959
0.9959 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.58201502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38609155
PAW double counting = 5730.99758901 -5669.54562817
entropy T*S EENTRO = 0.01641335
eigenvalues EBANDS = -564.18737335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44184838 eV
energy without entropy = -90.45826173 energy(sigma->0) = -90.44731949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1597971E-03 (-0.6495566E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0421247 magnetization
Broyden mixing:
rms(total) = 0.85484E-03 rms(broyden)= 0.85344E-03
rms(prec ) = 0.10656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
7.1962 3.9933 2.6454 2.1784 1.8185 1.0446 1.0446 1.1155 1.1155 1.0915
1.0915 0.9784 0.8386 0.8008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.64012778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39036351
PAW double counting = 5734.27943645 -5672.82853954
entropy T*S EENTRO = 0.01640449
eigenvalues EBANDS = -564.13261957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44200817 eV
energy without entropy = -90.45841266 energy(sigma->0) = -90.44747634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3281528E-04 (-0.5067573E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0421043 magnetization
Broyden mixing:
rms(total) = 0.93841E-03 rms(broyden)= 0.93831E-03
rms(prec ) = 0.11420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.5319 4.0941 2.5946 2.2154 2.2154 1.0800 1.0800 1.1412 1.1412 1.2206
1.2206 1.0606 0.9047 0.8408 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.63829467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39037561
PAW double counting = 5734.00260133 -5672.55181928
entropy T*S EENTRO = 0.01641519
eigenvalues EBANDS = -564.13439343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44204099 eV
energy without entropy = -90.45845618 energy(sigma->0) = -90.44751272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3862438E-04 (-0.7373418E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0421321 magnetization
Broyden mixing:
rms(total) = 0.61483E-03 rms(broyden)= 0.61474E-03
rms(prec ) = 0.78069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.5733 4.3159 2.7696 2.7696 2.1104 1.0717 1.0717 1.3818 1.0663 1.0663
1.1241 1.1241 0.9194 0.8530 0.8530 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.62860124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39016471
PAW double counting = 5732.73086057 -5671.28011841
entropy T*S EENTRO = 0.01642202
eigenvalues EBANDS = -564.14388152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44207961 eV
energy without entropy = -90.45850164 energy(sigma->0) = -90.44755362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8341784E-05 (-0.6036994E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0421321 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.83792306
-Hartree energ DENC = -2806.61472924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38937661
PAW double counting = 5732.29563216 -5670.84465514
entropy T*S EENTRO = 0.01641322
eigenvalues EBANDS = -564.15719982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44208795 eV
energy without entropy = -90.45850117 energy(sigma->0) = -90.44755903
--------------------------------------------------------------------------------------------------------
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 -79.6914 2 -79.7453 3 -79.6569 4 -79.6165 5 -93.0984
6 -93.1269 7 -92.9687 8 -92.9078 9 -39.6329 10 -39.6269
11 -39.6713 12 -39.6486 13 -39.6244 14 -39.5736 15 -39.8008
16 -39.8500 17 -39.9674 18 -43.9047
E-fermi : -5.8083 XC(G=0): -2.6583 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2061 2.00000
2 -24.0222 2.00000
3 -23.6873 2.00000
4 -23.3500 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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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
13.681 -16.763 -0.036 -0.019 0.002 0.046 0.024 -0.002
-16.763 20.570 0.046 0.024 -0.002 -0.059 -0.031 0.003
-0.036 0.046 -10.244 0.016 -0.039 12.654 -0.021 0.052
-0.019 0.024 0.016 -10.256 0.066 -0.021 12.669 -0.088
0.002 -0.002 -0.039 0.066 -10.345 0.052 -0.088 12.788
0.046 -0.059 12.654 -0.021 0.052 -15.549 0.029 -0.070
0.024 -0.031 -0.021 12.669 -0.088 0.029 -15.570 0.118
-0.002 0.003 0.052 -0.088 12.788 -0.070 0.118 -15.729
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.126 0.065 -0.005 0.051 0.026 -0.002
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0.126 0.118 2.264 -0.031 0.079 0.275 -0.022 0.054
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-0.002 -0.001 0.054 -0.090 0.413 0.015 -0.025 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 -8.05995 866.60975 -20.71391 -44.45518 -71.59081 -601.71841
Hartree 719.24311 1320.06589 767.30101 -48.15566 -37.43786 -425.60611
E(xc) -204.11370 -203.60428 -204.40324 0.06441 -0.07285 -0.37095
Local -1284.67662 -2745.24278 -1340.35283 99.40801 104.50817 1011.42218
n-local 16.97082 16.47903 16.06075 0.37273 -0.64501 -0.27521
augment 6.84210 6.76485 8.14537 -0.50262 0.31307 0.65728
Kinetic 743.21570 728.50066 763.37549 -6.65586 4.92802 15.86142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0454809 -2.8938091 -3.0543133 0.0758366 0.0027326 -0.0297903
in kB -4.8794005 -4.6363954 -4.8935516 0.1215037 0.0043781 -0.0477294
external PRESSURE = -4.8031158 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
-----------------------------------------------------------------------------------------------
-.274E+02 0.165E+03 0.562E+02 0.280E+02 -.180E+03 -.640E+02 -.614E+00 0.149E+02 0.781E+01 -.249E-03 -.742E-03 0.157E-03
-.534E+02 -.355E+02 0.142E+03 0.488E+02 0.302E+02 -.159E+03 0.460E+01 0.528E+01 0.170E+02 0.527E-03 0.172E-03 -.126E-02
0.133E+02 0.572E+02 -.134E+03 -.850E+00 -.596E+02 0.145E+03 -.125E+02 0.244E+01 -.107E+02 0.311E-04 -.255E-03 0.450E-03
0.103E+03 -.163E+03 0.255E+02 -.137E+03 0.172E+03 -.402E+02 0.339E+02 -.874E+01 0.147E+02 -.137E-02 0.961E-03 0.157E-03
0.107E+03 0.135E+03 0.110E+01 -.110E+03 -.137E+03 -.133E+01 0.283E+01 0.229E+01 0.208E+00 -.407E-03 -.357E-03 0.386E-03
-.156E+03 0.659E+02 0.157E+02 0.160E+03 -.670E+02 -.149E+02 -.371E+01 0.100E+01 -.695E+00 0.244E-03 0.494E-03 -.409E-03
0.841E+02 -.302E+02 -.142E+03 -.856E+02 0.316E+02 0.145E+03 0.150E+01 -.147E+01 -.264E+01 -.215E-03 0.102E-02 -.440E-03
-.205E+02 -.144E+03 0.394E+02 0.199E+02 0.147E+03 -.395E+02 0.540E+00 -.312E+01 0.700E-01 0.180E-03 -.353E-03 -.333E-03
0.838E+01 0.443E+02 -.231E+02 -.835E+01 -.471E+02 0.248E+02 -.304E-01 0.274E+01 -.163E+01 -.717E-04 -.150E-03 0.962E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.296E+02 0.247E+01 -.179E+00 0.195E+01 -.113E-03 -.503E-04 0.413E-04
-.322E+02 0.303E+02 0.309E+02 0.337E+02 -.322E+02 -.331E+02 -.149E+01 0.188E+01 0.215E+01 0.913E-04 -.964E-04 -.148E-03
-.417E+02 -.436E+00 -.307E+02 0.436E+02 0.109E+01 0.332E+02 -.183E+01 -.649E+00 -.247E+01 0.138E-03 0.248E-04 0.138E-03
0.482E+02 0.150E+01 -.185E+02 -.514E+02 -.188E+01 0.188E+02 0.315E+01 0.387E+00 -.376E+00 -.889E-04 0.562E-04 0.180E-04
-.103E+02 -.125E+02 -.461E+02 0.118E+02 0.131E+02 0.488E+02 -.146E+01 -.610E+00 -.273E+01 0.148E-04 0.865E-04 0.990E-04
0.290E+02 -.237E+02 0.234E+02 -.319E+02 0.245E+02 -.244E+02 0.289E+01 -.797E+00 0.991E+00 -.589E-04 0.548E-04 -.861E-04
-.277E+02 -.269E+02 0.245E+02 0.299E+02 0.283E+02 -.263E+02 -.218E+01 -.141E+01 0.177E+01 0.613E-04 0.589E-04 -.111E-03
-.174E+02 -.285E+02 -.249E+02 0.178E+02 0.294E+02 0.277E+02 -.400E+00 -.908E+00 -.280E+01 0.325E-04 0.106E-03 0.118E-03
-.709E+02 -.572E+02 0.898E+01 0.783E+02 0.607E+02 -.104E+02 -.736E+01 -.348E+01 0.147E+01 -.859E-03 -.217E-03 0.193E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.959E+01 -.241E+02 0.426E-13 -.853E-13 -.409E-13 0.203E+02 0.958E+01 0.241E+02 -.211E-02 0.812E-03 -.934E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63804 2.56379 4.77881 0.033126 0.012283 -0.018199
5.56051 4.77032 3.51313 0.014022 0.010838 -0.012621
3.23684 3.74140 6.76304 -0.013849 0.054912 0.047076
2.69299 6.38275 6.26457 -0.044793 -0.014352 0.002050
3.27260 2.50770 5.68497 -0.009862 -0.042883 -0.025721
5.96995 3.36967 4.26524 -0.009784 -0.016991 0.015857
2.55095 5.12885 7.33039 0.016799 -0.046896 0.004230
5.39019 6.40429 3.61061 -0.043349 -0.000308 -0.022960
3.28682 1.22875 6.44162 -0.001944 -0.012675 0.000760
2.10126 2.59476 4.76891 -0.015857 0.000406 0.004506
6.65696 2.50423 3.27590 -0.001671 -0.007281 -0.011609
6.83719 3.68426 5.43573 0.005222 0.008929 0.015937
1.08737 4.94167 7.50279 0.002012 0.001403 -0.019314
3.24472 5.42154 8.61460 0.002533 0.016555 0.003390
4.02945 6.78527 3.14100 0.001064 0.002049 -0.013826
6.42508 7.07198 2.77294 0.018452 0.002658 0.015307
5.54992 6.85350 5.03446 -0.002483 0.009473 0.006249
3.57002 6.77047 6.11185 0.050363 0.021880 0.008888
-----------------------------------------------------------------------------------
total drift: 0.012604 -0.002588 -0.001744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4420879544 eV
energy without entropy= -90.4585011696 energy(sigma->0) = -90.44755903
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.945 0.010 4.201
5 0.671 0.958 0.310 1.939
6 0.670 0.958 0.309 1.938
7 0.674 0.960 0.300 1.935
8 0.687 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.477
User time (sec): 158.717
System time (sec): 0.760
Elapsed time (sec): 159.600
Maximum memory used (kb): 885556.
Average memory used (kb): N/A
Minor page faults: 126460
Major page faults: 0
Voluntary context switches: 2403