iterations/neb0_image02_iter195_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 05:35:26
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 0.463 0.255 0.491- 6 1.64 5 1.64
2 0.529 0.487 0.369- 6 1.64 8 1.65
3 0.317 0.361 0.693- 5 1.64 7 1.65
4 0.266 0.613 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.345 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.250 0.507 0.727- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.553 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.339 0.111 0.656- 5 1.48
10 0.209 0.242 0.493- 5 1.49
11 0.645 0.267 0.319- 6 1.48
12 0.684 0.374 0.538- 6 1.49
13 0.103 0.491 0.743- 7 1.48
14 0.317 0.555 0.851- 7 1.49
15 0.427 0.715 0.317- 8 1.49
16 0.662 0.681 0.264- 8 1.49
17 0.591 0.703 0.496- 8 1.50
18 0.340 0.676 0.598- 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)
0.462973610 0.255367860 0.490764580
0.529100950 0.487260910 0.369182090
0.317456370 0.360609360 0.693356830
0.266366490 0.613145350 0.602207670
0.328191690 0.239715780 0.582776130
0.585227520 0.345310440 0.429659130
0.249880850 0.506750020 0.727119440
0.553405320 0.649949120 0.361037920
0.338968980 0.110959360 0.655799350
0.209364620 0.241552280 0.493434500
0.645426770 0.266948530 0.318832060
0.683973240 0.374285330 0.537783420
0.103261140 0.490701970 0.742748790
0.316614530 0.555365820 0.851041980
0.426819740 0.714934430 0.317407220
0.661931800 0.681203410 0.263527170
0.590842770 0.702785470 0.496051340
0.340279750 0.675672510 0.598328520
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)
0.46297361 0.25536786 0.49076458
0.52910095 0.48726091 0.36918209
0.31745637 0.36060936 0.69335683
0.26636649 0.61314535 0.60220767
0.32819169 0.23971578 0.58277613
0.58522752 0.34531044 0.42965913
0.24988085 0.50675002 0.72711944
0.55340532 0.64994912 0.36103792
0.33896898 0.11095936 0.65579935
0.20936462 0.24155228 0.49343450
0.64542677 0.26694853 0.31883206
0.68397324 0.37428533 0.53778342
0.10326114 0.49070197 0.74274879
0.31661453 0.55536582 0.85104198
0.42681974 0.71493443 0.31740722
0.66193180 0.68120341 0.26352717
0.59084277 0.70278547 0.49605134
0.34027975 0.67567251 0.59832852
position of ions in cartesian coordinates (Angst):
4.62973610 2.55367860 4.90764580
5.29100950 4.87260910 3.69182090
3.17456370 3.60609360 6.93356830
2.66366490 6.13145350 6.02207670
3.28191690 2.39715780 5.82776130
5.85227520 3.45310440 4.29659130
2.49880850 5.06750020 7.27119440
5.53405320 6.49949120 3.61037920
3.38968980 1.10959360 6.55799350
2.09364620 2.41552280 4.93434500
6.45426770 2.66948530 3.18832060
6.83973240 3.74285330 5.37783420
1.03261140 4.90701970 7.42748790
3.16614530 5.55365820 8.51041980
4.26819740 7.14934430 3.17407220
6.61931800 6.81203410 2.63527170
5.90842770 7.02785470 4.96051340
3.40279750 6.75672510 5.98328520
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4069 (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) : 0.3670632E+03 (-0.1429828E+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 = 858.81316871
-Hartree energ DENC = -2652.85577145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85278472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00373112
eigenvalues EBANDS = -271.47551471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.06321638 eV
energy without entropy = 367.05948526 energy(sigma->0) = 367.06197268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3644703E+03 (-0.3525531E+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 = 858.81316871
-Hartree energ DENC = -2652.85577145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85278472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00176260
eigenvalues EBANDS = -635.94383233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.59293024 eV
energy without entropy = 2.59116764 energy(sigma->0) = 2.59234271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9835815E+02 (-0.9803029E+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 = 858.81316871
-Hartree energ DENC = -2652.85577145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85278472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02029789
eigenvalues EBANDS = -734.32051761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76521975 eV
energy without entropy = -95.78551764 energy(sigma->0) = -95.77198571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4489503E+01 (-0.4479039E+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 = 858.81316871
-Hartree energ DENC = -2652.85577145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85278472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02730384
eigenvalues EBANDS = -738.81702612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25472231 eV
energy without entropy = -100.28202615 energy(sigma->0) = -100.26382359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8681485E-01 (-0.8677835E-01)
number of electron 50.0000006 magnetization
augmentation part 2.6732532 magnetization
Broyden mixing:
rms(total) = 0.22262E+01 rms(broyden)= 0.22252E+01
rms(prec ) = 0.27375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2652.85577145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85278472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02691918
eigenvalues EBANDS = -738.90345631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34153716 eV
energy without entropy = -100.36845634 energy(sigma->0) = -100.35051022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8660607E+01 (-0.3099062E+01)
number of electron 50.0000005 magnetization
augmentation part 2.1107343 magnetization
Broyden mixing:
rms(total) = 0.11730E+01 rms(broyden)= 0.11726E+01
rms(prec ) = 0.13062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2756.10614930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63166281
PAW double counting = 3110.22061188 -3048.64052990
entropy T*S EENTRO = 0.02350689
eigenvalues EBANDS = -632.25835231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68093002 eV
energy without entropy = -91.70443691 energy(sigma->0) = -91.68876565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8216801E+00 (-0.1837936E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0224978 magnetization
Broyden mixing:
rms(total) = 0.48445E+00 rms(broyden)= 0.48439E+00
rms(prec ) = 0.59086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1439 1.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2782.49240391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73432407
PAW double counting = 4748.39692531 -4686.93050918
entropy T*S EENTRO = 0.02230995
eigenvalues EBANDS = -607.03821604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85924991 eV
energy without entropy = -90.88155985 energy(sigma->0) = -90.86668655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815084E+00 (-0.5550216E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0461435 magnetization
Broyden mixing:
rms(total) = 0.16942E+00 rms(broyden)= 0.16941E+00
rms(prec ) = 0.23035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2026 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2797.31513076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96313728
PAW double counting = 5458.34422160 -5396.87880019
entropy T*S EENTRO = 0.02164024
eigenvalues EBANDS = -593.06112961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47774154 eV
energy without entropy = -90.49938178 energy(sigma->0) = -90.48495495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8632355E-01 (-0.1367850E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0496211 magnetization
Broyden mixing:
rms(total) = 0.42990E-01 rms(broyden)= 0.42967E-01
rms(prec ) = 0.85378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.3916 1.1071 1.1071 1.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2813.37235630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00190276
PAW double counting = 5772.41603136 -5711.00682201
entropy T*S EENTRO = 0.02131915
eigenvalues EBANDS = -577.89981285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39141799 eV
energy without entropy = -90.41273714 energy(sigma->0) = -90.39852437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5324892E-02 (-0.4968563E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0386026 magnetization
Broyden mixing:
rms(total) = 0.33108E-01 rms(broyden)= 0.33094E-01
rms(prec ) = 0.55085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
2.2492 2.2492 0.9184 1.1228 1.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2822.25018514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37889771
PAW double counting = 5811.11737189 -5749.72338631
entropy T*S EENTRO = 0.02099476
eigenvalues EBANDS = -569.37810591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38609310 eV
energy without entropy = -90.40708786 energy(sigma->0) = -90.39309135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3537299E-02 (-0.7714424E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0415082 magnetization
Broyden mixing:
rms(total) = 0.12612E-01 rms(broyden)= 0.12610E-01
rms(prec ) = 0.31912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
2.6616 2.0080 1.0835 1.0835 1.2117 1.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2822.80289588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30677132
PAW double counting = 5755.68749401 -5694.25895215
entropy T*S EENTRO = 0.02099116
eigenvalues EBANDS = -568.79135876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38963040 eV
energy without entropy = -90.41062156 energy(sigma->0) = -90.39662745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3063949E-02 (-0.7058323E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0454852 magnetization
Broyden mixing:
rms(total) = 0.13490E-01 rms(broyden)= 0.13480E-01
rms(prec ) = 0.24012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.6357 2.6357 0.9691 1.1415 1.1415 1.0447 1.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2825.30267583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38241543
PAW double counting = 5756.26488169 -5694.82422613
entropy T*S EENTRO = 0.02075871
eigenvalues EBANDS = -566.38216813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39269435 eV
energy without entropy = -90.41345306 energy(sigma->0) = -90.39961392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2604871E-02 (-0.1872779E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0436637 magnetization
Broyden mixing:
rms(total) = 0.82328E-02 rms(broyden)= 0.82308E-02
rms(prec ) = 0.15322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
3.3685 2.5296 2.0323 0.9270 1.0818 1.0818 1.0625 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2826.30463239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37647479
PAW double counting = 5738.71578019 -5677.27266884
entropy T*S EENTRO = 0.02073022
eigenvalues EBANDS = -565.37930310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39529922 eV
energy without entropy = -90.41602944 energy(sigma->0) = -90.40220929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3170818E-02 (-0.1387762E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0422687 magnetization
Broyden mixing:
rms(total) = 0.69170E-02 rms(broyden)= 0.69145E-02
rms(prec ) = 0.10255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
4.2501 2.4347 2.4347 1.1524 1.1524 1.0492 0.8833 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2827.83558328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41839737
PAW double counting = 5750.24757674 -5688.80485395
entropy T*S EENTRO = 0.02061503
eigenvalues EBANDS = -563.89294184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39847004 eV
energy without entropy = -90.41908506 energy(sigma->0) = -90.40534171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1910603E-02 (-0.3387635E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0414568 magnetization
Broyden mixing:
rms(total) = 0.51258E-02 rms(broyden)= 0.51250E-02
rms(prec ) = 0.74111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7806
5.1466 2.6712 2.3903 1.4474 1.0540 1.0540 1.0741 1.0741 0.9471 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2828.33158924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43062501
PAW double counting = 5752.66330906 -5691.22266294
entropy T*S EENTRO = 0.02056373
eigenvalues EBANDS = -563.40894617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40038064 eV
energy without entropy = -90.42094437 energy(sigma->0) = -90.40723522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1494672E-02 (-0.9999778E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0437652 magnetization
Broyden mixing:
rms(total) = 0.39894E-02 rms(broyden)= 0.39840E-02
rms(prec ) = 0.54633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
5.8493 2.7853 2.5985 1.7498 1.0174 1.0174 1.1293 1.1293 1.0101 0.9862
0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2828.19224306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41090537
PAW double counting = 5745.39507672 -5683.94951049
entropy T*S EENTRO = 0.02057270
eigenvalues EBANDS = -563.53499644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40187531 eV
energy without entropy = -90.42244801 energy(sigma->0) = -90.40873288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6938078E-03 (-0.1583021E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0433995 magnetization
Broyden mixing:
rms(total) = 0.24376E-02 rms(broyden)= 0.24373E-02
rms(prec ) = 0.30706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8198
6.1693 2.8937 2.2256 2.2256 1.0378 1.0378 1.1656 1.1656 1.0456 1.0456
0.8982 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2828.28835476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41298426
PAW double counting = 5748.14498644 -5686.70102319
entropy T*S EENTRO = 0.02058807
eigenvalues EBANDS = -563.44006984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40256912 eV
energy without entropy = -90.42315719 energy(sigma->0) = -90.40943181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2962948E-03 (-0.7419429E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0432455 magnetization
Broyden mixing:
rms(total) = 0.89038E-03 rms(broyden)= 0.88930E-03
rms(prec ) = 0.12879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
7.0211 3.5120 2.5499 2.2667 1.5094 1.0496 1.0496 1.1625 1.1625 1.0529
1.0529 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2828.23235295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40910560
PAW double counting = 5748.57804578 -5687.13366339
entropy T*S EENTRO = 0.02056382
eigenvalues EBANDS = -563.49288418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40286541 eV
energy without entropy = -90.42342924 energy(sigma->0) = -90.40972002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1882846E-03 (-0.3607746E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0428826 magnetization
Broyden mixing:
rms(total) = 0.60506E-03 rms(broyden)= 0.60407E-03
rms(prec ) = 0.80926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9176
7.3001 3.9430 2.6083 2.1950 1.5671 1.0556 1.0556 1.1280 1.1280 1.1105
1.1105 0.9620 0.8712 0.8110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2828.27372597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41161809
PAW double counting = 5751.00488012 -5689.56112500
entropy T*S EENTRO = 0.02055342
eigenvalues EBANDS = -563.45357426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40305370 eV
energy without entropy = -90.42360712 energy(sigma->0) = -90.40990484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3221552E-04 (-0.3539146E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0428848 magnetization
Broyden mixing:
rms(total) = 0.52410E-03 rms(broyden)= 0.52405E-03
rms(prec ) = 0.67744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
7.4625 4.0841 2.4361 2.4361 2.1580 1.0617 1.0617 1.1996 1.1996 1.2761
1.1746 1.1746 0.9114 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2828.26525243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41117703
PAW double counting = 5750.55979237 -5689.11593228
entropy T*S EENTRO = 0.02056601
eigenvalues EBANDS = -563.46175651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40308591 eV
energy without entropy = -90.42365192 energy(sigma->0) = -90.40994125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5843390E-04 (-0.1214692E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0429237 magnetization
Broyden mixing:
rms(total) = 0.35005E-03 rms(broyden)= 0.34981E-03
rms(prec ) = 0.44834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9674
7.7327 4.4807 2.7806 2.7806 2.0885 1.5840 1.0612 1.0612 1.0522 1.0522
1.1067 1.1067 0.9198 0.9198 0.9067 0.8441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2828.24863871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41073654
PAW double counting = 5749.40977282 -5687.96576936
entropy T*S EENTRO = 0.02057883
eigenvalues EBANDS = -563.47814437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40314435 eV
energy without entropy = -90.42372318 energy(sigma->0) = -90.41000396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5020352E-05 (-0.3654444E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0429237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.81316871
-Hartree energ DENC = -2828.24443800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41051256
PAW double counting = 5749.40871885 -5687.96462001
entropy T*S EENTRO = 0.02056647
eigenvalues EBANDS = -563.48220914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40314937 eV
energy without entropy = -90.42371584 energy(sigma->0) = -90.41000486
--------------------------------------------------------------------------------------------------------
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 -79.7038 2 -79.6962 3 -79.6242 4 -79.6506 5 -93.0954
6 -93.1085 7 -92.9474 8 -92.8380 9 -39.6738 10 -39.6448
11 -39.6238 12 -39.6341 13 -39.5356 14 -39.6207 15 -39.7869
16 -39.7879 17 -39.8517 18 -44.0102
E-fermi : -5.7973 XC(G=0): -2.6662 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0181 2.00000
3 -23.6751 2.00000
4 -23.3506 2.00000
5 -14.0960 2.00000
6 -13.3772 2.00000
7 -12.6663 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.047 0.019 -0.007 -0.059 -0.024 0.009
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-0.015 0.019 0.024 -10.263 0.068 -0.032 12.679 -0.091
0.006 -0.007 -0.045 0.068 -10.336 0.060 -0.091 12.776
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0.019 -0.024 -0.032 12.679 -0.091 0.043 -15.582 0.122
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total augmentation occupancy for first ion, spin component: 1
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0.126 0.118 2.279 -0.047 0.091 0.284 -0.033 0.061
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-0.008 -0.003 0.061 -0.094 0.398 0.018 -0.026 0.073
------------------------ 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 -27.69521 911.63113 -25.12487 -4.74216 -151.30019 -600.01131
Hartree 725.80824 1342.63722 759.81050 -37.94344 -88.59468 -430.60616
E(xc) -204.26452 -203.53789 -204.42300 0.18680 -0.15115 -0.30405
Local -1278.34223 -2806.72535 -1327.89310 55.51297 232.89963 1017.72269
n-local 16.76862 16.76043 16.18406 0.20206 -0.41052 -0.29289
augment 7.26272 6.38610 8.10520 -0.78807 0.35544 0.46746
Kinetic 750.12233 722.60807 762.87551 -12.46294 7.17955 12.88115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8069812 -2.7072368 -2.9326554 -0.0347839 -0.0219271 -0.1431141
in kB -4.4972816 -4.3374735 -4.6986340 -0.0557300 -0.0351312 -0.2292941
external PRESSURE = -4.5111297 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.166E+03 0.507E+02 0.448E+02 -.181E+03 -.567E+02 -.232E+01 0.150E+02 0.606E+01 0.722E-04 0.116E-04 0.524E-03
-.145E+02 -.404E+02 0.127E+03 -.132E+01 0.359E+02 -.138E+03 0.159E+02 0.448E+01 0.105E+02 0.925E-03 0.479E-03 0.228E-03
0.168E+02 0.669E+02 -.160E+03 -.574E+01 -.715E+02 0.175E+03 -.110E+02 0.445E+01 -.153E+02 0.223E-03 -.642E-03 0.512E-03
0.104E+03 -.143E+03 0.523E+02 -.133E+03 0.138E+03 -.753E+02 0.287E+02 0.491E+01 0.230E+02 -.808E-03 0.682E-03 -.363E-03
0.983E+02 0.143E+03 -.246E+01 -.101E+03 -.145E+03 0.215E+01 0.278E+01 0.246E+01 0.319E+00 -.102E-02 -.474E-05 0.128E-02
-.158E+03 0.603E+02 0.317E+02 0.162E+03 -.611E+02 -.317E+02 -.382E+01 0.808E+00 0.389E-01 0.133E-02 -.108E-03 0.390E-04
0.866E+02 -.481E+02 -.142E+03 -.884E+02 0.498E+02 0.144E+03 0.176E+01 -.169E+01 -.231E+01 0.101E-03 0.145E-03 -.585E-03
-.465E+02 -.142E+03 0.469E+02 0.468E+02 0.146E+03 -.471E+02 -.384E+00 -.316E+01 0.186E+00 0.662E-04 0.950E-03 0.365E-04
0.501E+01 0.450E+02 -.231E+02 -.476E+01 -.478E+02 0.247E+02 -.231E+00 0.277E+01 -.158E+01 -.837E-04 -.103E-03 0.113E-03
0.442E+02 0.165E+02 0.267E+02 -.468E+02 -.164E+02 -.286E+02 0.253E+01 -.355E-01 0.191E+01 -.113E-03 -.480E-04 0.936E-04
-.301E+02 0.279E+02 0.355E+02 0.314E+02 -.296E+02 -.379E+02 -.129E+01 0.169E+01 0.240E+01 0.952E-04 -.851E-04 -.430E-04
-.441E+02 -.195E+00 -.272E+02 0.462E+02 0.783E+00 0.295E+02 -.207E+01 -.591E+00 -.227E+01 0.992E-04 -.139E-04 0.665E-04
0.490E+02 -.481E+00 -.182E+02 -.522E+02 0.108E+00 0.185E+02 0.318E+01 0.322E+00 -.329E+00 -.774E-04 0.207E-05 0.159E-06
-.942E+01 -.188E+02 -.453E+02 0.108E+02 0.199E+02 0.479E+02 -.140E+01 -.101E+01 -.264E+01 0.163E-04 0.546E-04 0.553E-04
0.240E+02 -.291E+02 0.222E+02 -.267E+02 0.304E+02 -.231E+02 0.268E+01 -.136E+01 0.933E+00 0.317E-04 0.774E-04 0.283E-04
-.303E+02 -.195E+02 0.282E+02 0.326E+02 0.202E+02 -.302E+02 -.226E+01 -.654E+00 0.204E+01 -.126E-04 0.821E-04 -.164E-04
-.211E+02 -.285E+02 -.250E+02 0.219E+02 0.296E+02 0.277E+02 -.802E+00 -.108E+01 -.272E+01 -.336E-04 0.729E-04 0.237E-04
-.577E+02 -.769E+02 0.912E+00 0.640E+02 0.824E+02 -.139E+01 -.625E+01 -.550E+01 0.540E+00 -.537E-03 -.319E-03 0.364E-04
-----------------------------------------------------------------------------------------------
-.256E+02 -.218E+02 -.207E+02 0.568E-13 0.213E-12 0.246E-13 0.257E+02 0.218E+02 0.207E+02 0.271E-03 0.123E-02 0.203E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62974 2.55368 4.90765 -0.025798 0.004410 -0.009951
5.29101 4.87261 3.69182 0.011441 -0.026080 -0.007812
3.17456 3.60609 6.93357 0.048548 -0.077814 -0.033941
2.66366 6.13145 6.02208 -0.019491 0.135592 -0.087215
3.28192 2.39716 5.82776 0.027016 0.042427 0.014432
5.85228 3.45310 4.29659 0.057714 -0.018815 -0.013283
2.49881 5.06750 7.27119 -0.058798 0.010196 0.067656
5.53405 6.49949 3.61038 -0.022649 0.000271 -0.029600
3.38969 1.10959 6.55799 0.011343 -0.028057 0.038718
2.09365 2.41552 4.93434 -0.048590 0.008318 -0.039147
6.45427 2.66949 3.18832 0.015466 -0.005353 -0.004333
6.83973 3.74285 5.37783 -0.011808 -0.003229 -0.004935
1.03261 4.90702 7.42749 -0.034306 -0.051291 0.034024
3.16615 5.55366 8.51042 0.000821 0.040229 -0.017419
4.26820 7.14934 3.17407 -0.027997 -0.003961 -0.011395
6.61932 6.81203 2.63527 0.009855 0.013319 0.029765
5.90843 7.02785 4.96051 0.006413 0.009519 0.011786
3.40280 6.75673 5.98329 0.060822 -0.049679 0.062650
-----------------------------------------------------------------------------------
total drift: 0.018377 -0.005946 0.005011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4031493676 eV
energy without entropy= -90.4237158353 energy(sigma->0) = -90.41000486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.220
2 1.235 2.973 0.005 4.213
3 1.237 2.973 0.005 4.215
4 1.243 2.951 0.010 4.204
5 0.671 0.959 0.309 1.939
6 0.670 0.959 0.310 1.939
7 0.675 0.964 0.302 1.941
8 0.687 0.980 0.204 1.871
9 0.153 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 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.013
User time (sec): 159.157
System time (sec): 0.856
Elapsed time (sec): 160.168
Maximum memory used (kb): 894560.
Average memory used (kb): N/A
Minor page faults: 139178
Major page faults: 0
Voluntary context switches: 2941