iterations/neb0_image06_iter154_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 03:40:15
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 0.473 0.232 0.483- 6 1.63 5 1.65
2 0.571 0.474 0.441- 8 1.61 6 1.63
3 0.306 0.354 0.664- 7 1.63 5 1.65
4 0.332 0.571 0.511- 7 1.66 8 1.70
5 0.332 0.222 0.568- 10 1.49 9 1.49 1 1.65 3 1.65
6 0.609 0.317 0.451- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.283 0.516 0.659- 14 1.48 13 1.51 3 1.63 4 1.66
8 0.485 0.611 0.446- 16 1.48 17 1.51 2 1.61 4 1.70
9 0.335 0.106 0.662- 5 1.49
10 0.224 0.212 0.467- 5 1.49
11 0.662 0.280 0.318- 6 1.48
12 0.706 0.303 0.562- 6 1.48
13 0.140 0.539 0.699- 7 1.51
14 0.372 0.587 0.754- 7 1.48
15 0.396 0.815 0.509- 18 0.77
16 0.472 0.659 0.307- 8 1.48
17 0.582 0.700 0.521- 8 1.51
18 0.331 0.774 0.510- 15 0.77
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)
0.472554890 0.232378380 0.482867640
0.571182000 0.474461880 0.440576580
0.305611080 0.354268950 0.663685680
0.332059780 0.571178900 0.510761050
0.332312910 0.222190770 0.568471190
0.608913360 0.316553620 0.450955580
0.283124840 0.516121380 0.659284750
0.484871570 0.610715210 0.446325170
0.334795410 0.105964770 0.662059150
0.224026280 0.211981020 0.466536670
0.662130780 0.279845260 0.317602400
0.705802490 0.302763350 0.562403350
0.139558670 0.539075370 0.698578360
0.372147030 0.586796430 0.754113090
0.396172860 0.814879970 0.509135280
0.471872730 0.659132430 0.306623420
0.581759480 0.699728300 0.521039660
0.331189780 0.774481840 0.510039000
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)
0.47255489 0.23237838 0.48286764
0.57118200 0.47446188 0.44057658
0.30561108 0.35426895 0.66368568
0.33205978 0.57117890 0.51076105
0.33231291 0.22219077 0.56847119
0.60891336 0.31655362 0.45095558
0.28312484 0.51612138 0.65928475
0.48487157 0.61071521 0.44632517
0.33479541 0.10596477 0.66205915
0.22402628 0.21198102 0.46653667
0.66213078 0.27984526 0.31760240
0.70580249 0.30276335 0.56240335
0.13955867 0.53907537 0.69857836
0.37214703 0.58679643 0.75411309
0.39617286 0.81487997 0.50913528
0.47187273 0.65913243 0.30662342
0.58175948 0.69972830 0.52103966
0.33118978 0.77448184 0.51003900
position of ions in cartesian coordinates (Angst):
4.72554890 2.32378380 4.82867640
5.71182000 4.74461880 4.40576580
3.05611080 3.54268950 6.63685680
3.32059780 5.71178900 5.10761050
3.32312910 2.22190770 5.68471190
6.08913360 3.16553620 4.50955580
2.83124840 5.16121380 6.59284750
4.84871570 6.10715210 4.46325170
3.34795410 1.05964770 6.62059150
2.24026280 2.11981020 4.66536670
6.62130780 2.79845260 3.17602400
7.05802490 3.02763350 5.62403350
1.39558670 5.39075370 6.98578360
3.72147030 5.86796430 7.54113090
3.96172860 8.14879970 5.09135280
4.71872730 6.59132430 3.06623420
5.81759480 6.99728300 5.21039660
3.31189780 7.74481840 5.10039000
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3718672E+03 (-0.1434766E+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 = 1147.31246960
-Hartree energ DENC = -2937.53736440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49301023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02033215
eigenvalues EBANDS = -271.10537006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.86723121 eV
energy without entropy = 371.88756337 energy(sigma->0) = 371.87400860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3680949E+03 (-0.3563208E+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 = 1147.31246960
-Hartree energ DENC = -2937.53736440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49301023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00386779
eigenvalues EBANDS = -639.22449796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77230325 eV
energy without entropy = 3.76843546 energy(sigma->0) = 3.77101399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9980793E+02 (-0.9948170E+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 = 1147.31246960
-Hartree energ DENC = -2937.53736440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49301023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01820997
eigenvalues EBANDS = -739.04677305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03562966 eV
energy without entropy = -96.05383962 energy(sigma->0) = -96.04169965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4452172E+01 (-0.4440507E+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 = 1147.31246960
-Hartree energ DENC = -2937.53736440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49301023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02653611
eigenvalues EBANDS = -743.50727129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.48780175 eV
energy without entropy = -100.51433787 energy(sigma->0) = -100.49664713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8704139E-01 (-0.8699388E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6997376 magnetization
Broyden mixing:
rms(total) = 0.22672E+01 rms(broyden)= 0.22663E+01
rms(prec ) = 0.27686E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -2937.53736440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49301023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02620750
eigenvalues EBANDS = -743.59398407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.57484314 eV
energy without entropy = -100.60105064 energy(sigma->0) = -100.58357898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8615882E+01 (-0.3077610E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1353461 magnetization
Broyden mixing:
rms(total) = 0.11870E+01 rms(broyden)= 0.11867E+01
rms(prec ) = 0.13177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3039.72733139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.22416470
PAW double counting = 3152.94539279 -3091.32989735
entropy T*S EENTRO = 0.02369779
eigenvalues EBANDS = -638.04260846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.95896113 eV
energy without entropy = -91.98265892 energy(sigma->0) = -91.96686039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8274557E+00 (-0.1755127E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0437365 magnetization
Broyden mixing:
rms(total) = 0.48129E+00 rms(broyden)= 0.48121E+00
rms(prec ) = 0.58626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
1.1231 1.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3066.91762399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.35919967
PAW double counting = 4871.35129819 -4809.86700795
entropy T*S EENTRO = 0.02040302
eigenvalues EBANDS = -612.02539515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13150542 eV
energy without entropy = -91.15190844 energy(sigma->0) = -91.13830642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766893E+00 (-0.5330362E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0649963 magnetization
Broyden mixing:
rms(total) = 0.16967E+00 rms(broyden)= 0.16966E+00
rms(prec ) = 0.23097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.1910 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3082.38499718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58706437
PAW double counting = 5605.93575472 -5544.45353110
entropy T*S EENTRO = 0.01760379
eigenvalues EBANDS = -597.40433147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75481609 eV
energy without entropy = -90.77241987 energy(sigma->0) = -90.76068402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9172553E-01 (-0.1332914E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0664472 magnetization
Broyden mixing:
rms(total) = 0.42370E-01 rms(broyden)= 0.42346E-01
rms(prec ) = 0.86999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
2.3756 1.0915 1.0915 1.5360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3098.92842676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61017487
PAW double counting = 5913.89277274 -5852.46655200
entropy T*S EENTRO = 0.01625848
eigenvalues EBANDS = -581.73493868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66309056 eV
energy without entropy = -90.67934903 energy(sigma->0) = -90.66851005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9850587E-02 (-0.3500254E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0581496 magnetization
Broyden mixing:
rms(total) = 0.27950E-01 rms(broyden)= 0.27940E-01
rms(prec ) = 0.54016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
2.4901 2.4901 0.9472 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3107.84081018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95583034
PAW double counting = 5926.68168427 -5865.26582096
entropy T*S EENTRO = 0.01583039
eigenvalues EBANDS = -573.14757462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65323997 eV
energy without entropy = -90.66907036 energy(sigma->0) = -90.65851677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3866655E-02 (-0.8423249E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0628605 magnetization
Broyden mixing:
rms(total) = 0.13598E-01 rms(broyden)= 0.13592E-01
rms(prec ) = 0.29900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
2.6672 2.1608 0.9805 1.3710 1.1696 1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3110.73896039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93640890
PAW double counting = 5850.67061745 -5789.21434011
entropy T*S EENTRO = 0.01570800
eigenvalues EBANDS = -570.27416127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65710662 eV
energy without entropy = -90.67281463 energy(sigma->0) = -90.66234263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2725273E-02 (-0.1790587E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0619561 magnetization
Broyden mixing:
rms(total) = 0.85614E-02 rms(broyden)= 0.85605E-02
rms(prec ) = 0.19732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
3.4768 2.5385 1.9892 1.1255 1.1255 0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3113.15307509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01708331
PAW double counting = 5867.35228484 -5805.89529922
entropy T*S EENTRO = 0.01553631
eigenvalues EBANDS = -567.94398283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65983190 eV
energy without entropy = -90.67536821 energy(sigma->0) = -90.66501067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4163910E-02 (-0.1715650E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0626233 magnetization
Broyden mixing:
rms(total) = 0.67646E-02 rms(broyden)= 0.67628E-02
rms(prec ) = 0.11523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
3.6132 2.4666 2.1502 0.9283 1.0932 1.0932 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3114.96015573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02259645
PAW double counting = 5857.55171544 -5796.08554352
entropy T*S EENTRO = 0.01540428
eigenvalues EBANDS = -566.15563352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66399581 eV
energy without entropy = -90.67940009 energy(sigma->0) = -90.66913057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2532410E-02 (-0.6566461E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0614990 magnetization
Broyden mixing:
rms(total) = 0.28006E-02 rms(broyden)= 0.27973E-02
rms(prec ) = 0.64522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
5.1087 2.6537 2.2722 1.1179 1.1179 0.9099 1.1762 1.1159 1.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3115.61282347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03806603
PAW double counting = 5865.22380071 -5803.76161126
entropy T*S EENTRO = 0.01554932
eigenvalues EBANDS = -565.51713033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66652822 eV
energy without entropy = -90.68207754 energy(sigma->0) = -90.67171132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2481363E-02 (-0.3411564E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0609826 magnetization
Broyden mixing:
rms(total) = 0.34761E-02 rms(broyden)= 0.34751E-02
rms(prec ) = 0.51673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
5.7931 2.7160 2.3287 1.7800 1.1014 1.1014 0.9200 0.9200 1.0494 1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3116.00796235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04017538
PAW double counting = 5868.55914386 -5807.09846660
entropy T*S EENTRO = 0.01559364
eigenvalues EBANDS = -565.12511430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66900958 eV
energy without entropy = -90.68460322 energy(sigma->0) = -90.67420746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1420332E-02 (-0.2009976E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0610968 magnetization
Broyden mixing:
rms(total) = 0.17666E-02 rms(broyden)= 0.17657E-02
rms(prec ) = 0.27637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
6.8206 3.1881 2.5593 2.0237 1.0646 1.0646 1.1581 1.1581 1.1935 0.8936
0.9583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3116.03323846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03534887
PAW double counting = 5867.24169857 -5805.78090139
entropy T*S EENTRO = 0.01555599
eigenvalues EBANDS = -565.09651429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67042991 eV
energy without entropy = -90.68598591 energy(sigma->0) = -90.67561524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.8032607E-03 (-0.1437841E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0617790 magnetization
Broyden mixing:
rms(total) = 0.14988E-02 rms(broyden)= 0.14978E-02
rms(prec ) = 0.19672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
7.0405 3.4469 2.5458 2.1187 1.0552 1.0552 1.3886 1.1372 1.1372 0.9224
0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3115.92291845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02735077
PAW double counting = 5864.93779325 -5803.47530159
entropy T*S EENTRO = 0.01557663
eigenvalues EBANDS = -565.20135457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67123317 eV
energy without entropy = -90.68680980 energy(sigma->0) = -90.67642538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2106209E-03 (-0.2812501E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0616654 magnetization
Broyden mixing:
rms(total) = 0.60303E-03 rms(broyden)= 0.60271E-03
rms(prec ) = 0.81719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0659
7.4743 4.0801 2.5732 2.5732 1.7432 1.0797 1.0797 1.1515 1.1515 1.0579
1.0579 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3115.93091313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02792582
PAW double counting = 5864.91809082 -5803.45592223
entropy T*S EENTRO = 0.01559727
eigenvalues EBANDS = -565.19384314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67144379 eV
energy without entropy = -90.68704106 energy(sigma->0) = -90.67664288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.1469100E-03 (-0.2338856E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0615200 magnetization
Broyden mixing:
rms(total) = 0.42582E-03 rms(broyden)= 0.42557E-03
rms(prec ) = 0.56333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0220
7.6175 4.3036 2.5574 2.5574 1.8379 1.1046 1.1046 1.1262 1.1262 1.0330
1.0330 1.0512 0.8761 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3115.91184334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02753953
PAW double counting = 5865.19670777 -5803.73444691
entropy T*S EENTRO = 0.01559858
eigenvalues EBANDS = -565.21276712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67159070 eV
energy without entropy = -90.68718928 energy(sigma->0) = -90.67679023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2255817E-04 (-0.2678207E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0615053 magnetization
Broyden mixing:
rms(total) = 0.16723E-03 rms(broyden)= 0.16714E-03
rms(prec ) = 0.24753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0882
7.7909 4.7143 2.7406 2.7406 1.9301 1.7781 1.1102 1.1102 1.1761 1.1761
1.1340 1.1340 0.9035 0.9544 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3115.91055051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02766482
PAW double counting = 5865.35941114 -5803.89717544
entropy T*S EENTRO = 0.01559345
eigenvalues EBANDS = -565.21417752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67161326 eV
energy without entropy = -90.68720672 energy(sigma->0) = -90.67681108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2653669E-04 (-0.7263799E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0615121 magnetization
Broyden mixing:
rms(total) = 0.32236E-03 rms(broyden)= 0.32215E-03
rms(prec ) = 0.41223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0360
7.8601 4.8702 2.8859 2.5879 1.9598 1.9598 1.1430 1.1430 1.0862 1.0862
1.1221 1.1221 0.9209 0.9209 0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3115.91283877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02776419
PAW double counting = 5865.27218309 -5803.80997272
entropy T*S EENTRO = 0.01559162
eigenvalues EBANDS = -565.21198801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67163980 eV
energy without entropy = -90.68723142 energy(sigma->0) = -90.67683701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1356719E-05 (-0.1058071E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0615121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.31246960
-Hartree energ DENC = -3115.91659839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02793531
PAW double counting = 5865.40550475 -5803.94334733
entropy T*S EENTRO = 0.01559526
eigenvalues EBANDS = -565.20835155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67164116 eV
energy without entropy = -90.68723642 energy(sigma->0) = -90.67683958
--------------------------------------------------------------------------------------------------------
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 -79.6994 2 -79.5558 3 -79.6868 4 -79.6078 5 -93.1522
6 -93.0574 7 -93.1660 8 -93.2067 9 -39.6677 10 -39.5719
11 -39.6947 12 -39.6911 13 -39.7812 14 -39.6415 15 -40.7032
16 -39.7061 17 -39.5382 18 -40.8711
E-fermi : -5.6551 XC(G=0): -2.5645 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2945 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
13.682 -16.765 -0.034 -0.026 -0.001 0.043 0.033 0.002
-16.765 20.571 0.044 0.033 0.002 -0.055 -0.042 -0.002
-0.034 0.044 -10.248 0.010 -0.043 12.659 -0.014 0.058
-0.026 0.033 0.010 -10.249 0.058 -0.014 12.660 -0.077
-0.001 0.002 -0.043 0.058 -10.353 0.058 -0.077 12.799
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0.033 -0.042 -0.014 12.660 -0.077 0.018 -15.558 0.104
0.002 -0.002 0.058 -0.077 12.799 -0.078 0.104 -15.744
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.127 0.086 0.002 0.051 0.035 0.001
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0.001 -0.000 0.060 -0.077 0.422 0.017 -0.022 0.080
------------------------ 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 322.64219 1256.05899 -431.39086 -80.01331 -84.65619 -666.66550
Hartree 979.64646 1697.74808 438.52129 -56.35779 -62.17890 -438.70796
E(xc) -204.45813 -203.97350 -205.12696 -0.05122 -0.00232 -0.54299
Local -1874.72395 -3512.97585 -601.29054 135.88337 145.81914 1086.24632
n-local 14.75673 13.66295 15.55249 0.60535 -0.38651 -0.33929
augment 7.33655 7.13571 8.03569 -0.01861 0.04697 0.72312
Kinetic 741.92021 736.93571 764.43465 -2.33723 1.58861 20.93800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3468772 2.1251537 -3.7311878 -2.2894317 0.2307994 1.6516925
in kB -8.5666454 3.4048732 -5.9780246 -3.6680755 0.3697816 2.6463043
external PRESSURE = -3.7132656 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.190E+03 0.755E+02 0.376E+02 -.204E+03 -.862E+02 0.361E+00 0.137E+02 0.110E+02 0.968E-04 -.474E-03 -.202E-03
-.172E+03 -.610E+02 0.848E+02 0.182E+03 0.649E+02 -.882E+02 -.103E+02 -.442E+01 0.327E+01 -.127E-03 0.111E-04 -.124E-03
0.949E+02 0.721E+02 -.191E+03 -.959E+02 -.792E+02 0.210E+03 0.114E+01 0.671E+01 -.189E+02 -.104E-03 0.137E-03 -.393E-03
0.145E+03 -.118E+03 0.798E+02 -.161E+03 0.120E+03 -.969E+02 0.166E+02 -.253E+01 0.168E+02 -.679E-03 0.388E-03 -.574E-03
0.101E+03 0.153E+03 -.127E+02 -.104E+03 -.155E+03 0.122E+02 0.279E+01 0.246E+01 0.422E+00 0.654E-04 -.395E-03 -.287E-03
-.177E+03 0.854E+02 0.436E+02 0.179E+03 -.851E+02 -.440E+02 -.242E+01 -.321E-01 0.276E+00 0.550E-04 -.462E-03 -.343E-04
0.104E+03 -.953E+02 -.140E+03 -.103E+03 0.968E+02 0.143E+03 -.862E+00 -.137E+01 -.297E+01 0.115E-03 0.772E-03 -.730E-03
-.481E+02 -.162E+03 0.680E+02 0.535E+02 0.163E+03 -.710E+02 -.567E+01 -.697E+00 0.322E+01 -.100E-02 0.279E-03 0.220E-03
0.788E+01 0.413E+02 -.303E+02 -.776E+01 -.437E+02 0.321E+02 -.292E-01 0.245E+01 -.201E+01 -.142E-05 -.840E-04 -.793E-05
0.428E+02 0.198E+02 0.301E+02 -.451E+02 -.200E+02 -.322E+02 0.228E+01 0.207E+00 0.218E+01 0.248E-05 -.223E-04 -.191E-04
-.298E+02 0.187E+02 0.440E+02 0.310E+02 -.197E+02 -.469E+02 -.114E+01 0.727E+00 0.293E+01 0.216E-04 -.514E-04 -.404E-04
-.442E+02 0.127E+02 -.290E+02 0.464E+02 -.131E+02 0.314E+02 -.208E+01 0.249E+00 -.242E+01 0.234E-04 -.266E-04 0.129E-04
0.468E+02 -.149E+02 -.225E+02 -.495E+02 0.154E+02 0.230E+02 0.293E+01 -.418E+00 -.898E+00 -.273E-05 0.433E-04 0.106E-04
-.145E+02 -.277E+02 -.473E+02 0.165E+02 0.292E+02 0.497E+02 -.192E+01 -.156E+01 -.202E+01 -.838E-05 0.752E-04 0.282E-05
-.127E+02 -.368E+02 -.294E+00 0.164E+02 0.398E+02 0.351E+00 -.407E+01 -.271E+01 -.294E-01 -.331E-04 -.203E-04 0.284E-05
-.140E+01 -.264E+02 0.496E+02 0.844E+00 0.275E+02 -.526E+02 0.188E+00 -.102E+01 0.304E+01 -.306E-04 0.584E-04 -.190E-04
-.359E+02 -.372E+02 -.157E+02 0.373E+02 0.389E+02 0.172E+02 -.206E+01 -.170E+01 -.142E+01 -.588E-04 0.681E-04 -.660E-05
0.298E+02 -.261E+02 0.889E+00 -.338E+02 0.242E+02 -.835E+00 0.429E+01 0.254E+01 -.123E+00 -.541E-05 -.106E-03 0.901E-05
-----------------------------------------------------------------------------------------------
-.476E-02 -.126E+02 -.123E+02 0.426E-13 -.355E-13 -.140E-12 -.902E-02 0.126E+02 0.123E+02 -.167E-02 0.190E-03 -.218E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72555 2.32378 4.82868 -0.155083 -0.375406 0.237249
5.71182 4.74462 4.40577 0.361628 -0.514838 -0.080555
3.05611 3.54269 6.63686 0.152828 -0.366985 0.026502
3.32060 5.71179 5.10761 0.577885 0.020380 -0.311044
3.32313 2.22191 5.68471 -0.110182 0.022960 -0.030247
6.08913 3.16554 4.50956 -0.092684 0.309453 -0.081726
2.83125 5.16121 6.59285 0.116913 0.129220 0.003725
4.84872 6.10715 4.46325 -0.287977 0.067519 0.244799
3.34795 1.05965 6.62059 0.091125 0.043541 -0.151321
2.24026 2.11981 4.66537 -0.020111 -0.051508 0.086281
6.62131 2.79845 3.17602 0.073899 -0.284610 0.029447
7.05802 3.02763 5.62403 0.121121 -0.180126 0.012156
1.39559 5.39075 6.98578 0.247440 0.142928 -0.464542
3.72147 5.86796 7.54113 0.080937 -0.078259 0.326603
3.96173 8.14880 5.09135 -0.407916 0.364592 0.028093
4.71873 6.59132 3.06623 -0.368154 0.113556 0.074404
5.81759 6.99728 5.21040 -0.659115 -0.022056 0.118616
3.31190 7.74482 5.10039 0.277445 0.659641 -0.068439
-----------------------------------------------------------------------------------
total drift: -0.015456 -0.031154 -0.009159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6716411560 eV
energy without entropy= -90.6872364164 energy(sigma->0) = -90.67683958
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.979 0.005 4.219
2 1.233 3.003 0.004 4.241
3 1.237 2.974 0.005 4.216
4 1.241 2.943 0.006 4.189
5 0.671 0.948 0.302 1.921
6 0.674 0.967 0.319 1.960
7 0.673 0.957 0.303 1.934
8 0.671 0.935 0.297 1.903
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.154 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.066
User time (sec): 157.226
System time (sec): 0.840
Elapsed time (sec): 158.262
Maximum memory used (kb): 888832.
Average memory used (kb): N/A
Minor page faults: 163731
Major page faults: 0
Voluntary context switches: 2613