iterations/neb0_image02_iter63_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:25:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.236 0.476- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.64
3 0.332 0.376 0.661- 7 1.64 5 1.64
4 0.281 0.636 0.600- 18 0.96 7 1.65
5 0.330 0.244 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.529 0.638 0.380- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.323 0.123 0.649- 5 1.49
10 0.213 0.252 0.471- 5 1.49
11 0.666 0.260 0.322- 6 1.48
12 0.683 0.355 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.49
14 0.340 0.556 0.839- 7 1.49
15 0.387 0.677 0.357- 8 1.49
16 0.615 0.698 0.274- 8 1.49
17 0.576 0.691 0.513- 8 1.50
18 0.339 0.711 0.616- 4 0.96
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)
0.468324630 0.236279340 0.475537130
0.543803720 0.474713620 0.374313840
0.332084090 0.376106270 0.661383600
0.281100590 0.635512500 0.600348350
0.329628330 0.244144880 0.563416630
0.595819160 0.330631890 0.431828360
0.266841750 0.517095140 0.715002110
0.528617960 0.638219360 0.380276680
0.323026760 0.122680010 0.649216140
0.212986490 0.252205320 0.470766800
0.666415290 0.260205750 0.322003450
0.682826620 0.354577230 0.550435870
0.121269370 0.497176950 0.737224340
0.340455130 0.555704040 0.838664920
0.387021750 0.677049620 0.357499050
0.614764540 0.698125800 0.274492230
0.576387110 0.691059500 0.512579630
0.338712860 0.711030730 0.616068830
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)
0.46832463 0.23627934 0.47553713
0.54380372 0.47471362 0.37431384
0.33208409 0.37610627 0.66138360
0.28110059 0.63551250 0.60034835
0.32962833 0.24414488 0.56341663
0.59581916 0.33063189 0.43182836
0.26684175 0.51709514 0.71500211
0.52861796 0.63821936 0.38027668
0.32302676 0.12268001 0.64921614
0.21298649 0.25220532 0.47076680
0.66641529 0.26020575 0.32200345
0.68282662 0.35457723 0.55043587
0.12126937 0.49717695 0.73722434
0.34045513 0.55570404 0.83866492
0.38702175 0.67704962 0.35749905
0.61476454 0.69812580 0.27449223
0.57638711 0.69105950 0.51257963
0.33871286 0.71103073 0.61606883
position of ions in cartesian coordinates (Angst):
4.68324630 2.36279340 4.75537130
5.43803720 4.74713620 3.74313840
3.32084090 3.76106270 6.61383600
2.81100590 6.35512500 6.00348350
3.29628330 2.44144880 5.63416630
5.95819160 3.30631890 4.31828360
2.66841750 5.17095140 7.15002110
5.28617960 6.38219360 3.80276680
3.23026760 1.22680010 6.49216140
2.12986490 2.52205320 4.70766800
6.66415290 2.60205750 3.22003450
6.82826620 3.54577230 5.50435870
1.21269370 4.97176950 7.37224340
3.40455130 5.55704040 8.38664920
3.87021750 6.77049620 3.57499050
6.14764540 6.98125800 2.74492230
5.76387110 6.91059500 5.12579630
3.38712860 7.11030730 6.16068830
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
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 : 624
total energy-change (2. order) : 0.3682229E+03 (-0.1429719E+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 = 911.05970537
-Hartree energ DENC = -2705.01343543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92955258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00443775
eigenvalues EBANDS = -270.47325484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.22294793 eV
energy without entropy = 368.22738568 energy(sigma->0) = 368.22442718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3635653E+03 (-0.3487899E+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 = 911.05970537
-Hartree energ DENC = -2705.01343543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92955258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00423069
eigenvalues EBANDS = -634.04718432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65768688 eV
energy without entropy = 4.65345619 energy(sigma->0) = 4.65627665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003667E+03 (-0.1000330E+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 = 911.05970537
-Hartree energ DENC = -2705.01343543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92955258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843248
eigenvalues EBANDS = -734.42812402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70905103 eV
energy without entropy = -95.72748351 energy(sigma->0) = -95.71519519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4473071E+01 (-0.4462900E+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 = 911.05970537
-Hartree energ DENC = -2705.01343543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92955258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02592888
eigenvalues EBANDS = -738.90869171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18212232 eV
energy without entropy = -100.20805119 energy(sigma->0) = -100.19076527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8670456E-01 (-0.8666137E-01)
number of electron 49.9999925 magnetization
augmentation part 2.6748081 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2705.01343543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92955258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02547553
eigenvalues EBANDS = -738.99494292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26882688 eV
energy without entropy = -100.29430241 energy(sigma->0) = -100.27731872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8619611E+01 (-0.3103063E+01)
number of electron 49.9999938 magnetization
augmentation part 2.1133299 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2808.11667452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67490864
PAW double counting = 3105.53757686 -3043.95470965
entropy T*S EENTRO = 0.01946487
eigenvalues EBANDS = -632.50463905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64921627 eV
energy without entropy = -91.66868114 energy(sigma->0) = -91.65570456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8226515E+00 (-0.1828070E+00)
number of electron 49.9999939 magnetization
augmentation part 2.0252843 magnetization
Broyden mixing:
rms(total) = 0.48341E+00 rms(broyden)= 0.48334E+00
rms(prec ) = 0.59109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1397 1.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2834.52067164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76687671
PAW double counting = 4734.31390362 -4672.84874727
entropy T*S EENTRO = 0.01867153
eigenvalues EBANDS = -607.25145431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82656479 eV
energy without entropy = -90.84523632 energy(sigma->0) = -90.83278864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3874839E+00 (-0.5570144E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0482218 magnetization
Broyden mixing:
rms(total) = 0.16923E+00 rms(broyden)= 0.16922E+00
rms(prec ) = 0.23168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2042 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2849.63243337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00096755
PAW double counting = 5441.63863620 -5380.17637843
entropy T*S EENTRO = 0.01792758
eigenvalues EBANDS = -592.98265698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43908088 eV
energy without entropy = -90.45700846 energy(sigma->0) = -90.44505674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9067361E-01 (-0.1405071E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0517441 magnetization
Broyden mixing:
rms(total) = 0.43377E-01 rms(broyden)= 0.43353E-01
rms(prec ) = 0.87307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
2.3664 1.1085 1.1085 1.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2865.95740646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04238696
PAW double counting = 5750.89048012 -5689.48428768
entropy T*S EENTRO = 0.01781651
eigenvalues EBANDS = -577.55225331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34840727 eV
energy without entropy = -90.36622379 energy(sigma->0) = -90.35434611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.6516355E-02 (-0.4635950E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0408699 magnetization
Broyden mixing:
rms(total) = 0.31925E-01 rms(broyden)= 0.31912E-01
rms(prec ) = 0.55068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.2946 2.2946 0.9090 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2874.86266969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41127353
PAW double counting = 5784.11677685 -5722.72449898
entropy T*S EENTRO = 0.01752046
eigenvalues EBANDS = -568.99514966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34189092 eV
energy without entropy = -90.35941138 energy(sigma->0) = -90.34773107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3712920E-02 (-0.7242461E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0430370 magnetization
Broyden mixing:
rms(total) = 0.14775E-01 rms(broyden)= 0.14773E-01
rms(prec ) = 0.33390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.7015 1.9585 1.0445 1.1529 1.2275 1.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2876.18622527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37333989
PAW double counting = 5732.57233295 -5671.14721771
entropy T*S EENTRO = 0.01744808
eigenvalues EBANDS = -567.67013834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34560384 eV
energy without entropy = -90.36305191 energy(sigma->0) = -90.35141986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3379459E-02 (-0.6816251E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0470925 magnetization
Broyden mixing:
rms(total) = 0.12709E-01 rms(broyden)= 0.12699E-01
rms(prec ) = 0.23198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.7120 2.5756 0.9534 1.1405 1.1405 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2878.62963311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44293626
PAW double counting = 5730.33928822 -5668.90121601
entropy T*S EENTRO = 0.01749542
eigenvalues EBANDS = -565.31271064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34898329 eV
energy without entropy = -90.36647871 energy(sigma->0) = -90.35481510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2801002E-02 (-0.1304102E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0464686 magnetization
Broyden mixing:
rms(total) = 0.79147E-02 rms(broyden)= 0.79139E-02
rms(prec ) = 0.15126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
3.4861 2.5252 2.1397 0.9316 1.0906 1.0906 1.0872 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2879.41676789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42186350
PAW double counting = 5709.87847526 -5648.43577157
entropy T*S EENTRO = 0.01739936
eigenvalues EBANDS = -564.51183953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35178430 eV
energy without entropy = -90.36918366 energy(sigma->0) = -90.35758408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3082390E-02 (-0.1372066E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0450291 magnetization
Broyden mixing:
rms(total) = 0.54486E-02 rms(broyden)= 0.54456E-02
rms(prec ) = 0.89763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7264
4.4113 2.4376 2.4376 1.0128 1.0128 1.1448 1.1448 1.0506 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2880.95476379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46151323
PAW double counting = 5722.68724519 -5661.24548008
entropy T*S EENTRO = 0.01730364
eigenvalues EBANDS = -563.01554146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35486669 eV
energy without entropy = -90.37217033 energy(sigma->0) = -90.36063457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2428409E-02 (-0.4387165E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0440002 magnetization
Broyden mixing:
rms(total) = 0.40937E-02 rms(broyden)= 0.40923E-02
rms(prec ) = 0.61268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7860
5.2583 2.7003 2.2301 1.5086 1.0702 1.0702 1.0934 1.0934 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2881.47055368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47412298
PAW double counting = 5727.36641635 -5665.92796758
entropy T*S EENTRO = 0.01731262
eigenvalues EBANDS = -562.51148236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35729510 eV
energy without entropy = -90.37460772 energy(sigma->0) = -90.36306597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1320161E-02 (-0.5640060E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0456910 magnetization
Broyden mixing:
rms(total) = 0.31639E-02 rms(broyden)= 0.31606E-02
rms(prec ) = 0.45015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8635
5.7926 2.8791 2.6466 1.7933 1.0340 1.0340 1.1552 1.1552 1.2005 0.9226
0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2881.35420494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45739024
PAW double counting = 5720.76217296 -5659.31956960
entropy T*S EENTRO = 0.01731800
eigenvalues EBANDS = -562.61657849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35861526 eV
energy without entropy = -90.37593326 energy(sigma->0) = -90.36438792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.8743793E-03 (-0.1765272E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0456625 magnetization
Broyden mixing:
rms(total) = 0.16740E-02 rms(broyden)= 0.16733E-02
rms(prec ) = 0.22225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8421
6.3594 3.0041 2.4888 2.0477 1.0187 1.0187 1.1333 1.1333 1.0426 0.9956
0.9956 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2881.45358419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45921443
PAW double counting = 5723.65741808 -5662.21534444
entropy T*S EENTRO = 0.01728896
eigenvalues EBANDS = -562.51933905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35948964 eV
energy without entropy = -90.37677860 energy(sigma->0) = -90.36525262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1519847E-03 (-0.3278078E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0455127 magnetization
Broyden mixing:
rms(total) = 0.94341E-03 rms(broyden)= 0.94311E-03
rms(prec ) = 0.13334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
6.7375 3.5244 2.6152 2.3642 1.6162 1.1328 1.1328 1.0758 1.0758 0.8999
0.8999 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2881.42990525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45773013
PAW double counting = 5723.51464020 -5662.07255453
entropy T*S EENTRO = 0.01729097
eigenvalues EBANDS = -562.54169971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35964162 eV
energy without entropy = -90.37693259 energy(sigma->0) = -90.36540528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2307150E-03 (-0.3693211E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0452563 magnetization
Broyden mixing:
rms(total) = 0.50868E-03 rms(broyden)= 0.50813E-03
rms(prec ) = 0.70314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9250
7.3434 4.0228 2.6408 2.2587 1.6805 1.0005 1.0005 1.1030 1.1030 1.0662
1.0662 0.9608 0.8515 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2881.42912746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45779518
PAW double counting = 5724.66839012 -5663.22652121
entropy T*S EENTRO = 0.01727949
eigenvalues EBANDS = -562.54254503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35987234 eV
energy without entropy = -90.37715183 energy(sigma->0) = -90.36563217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3343072E-04 (-0.2734778E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0452118 magnetization
Broyden mixing:
rms(total) = 0.43757E-03 rms(broyden)= 0.43752E-03
rms(prec ) = 0.58564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9755
7.5520 4.1766 2.6526 2.2428 2.2428 1.0174 1.0174 1.1978 1.1978 1.2432
1.2432 0.9923 0.9923 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2881.42365758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45768547
PAW double counting = 5724.64049965 -5663.19873246
entropy T*S EENTRO = 0.01728332
eigenvalues EBANDS = -562.54784073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35990577 eV
energy without entropy = -90.37718909 energy(sigma->0) = -90.36566687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.5786732E-04 (-0.1113349E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0452300 magnetization
Broyden mixing:
rms(total) = 0.23822E-03 rms(broyden)= 0.23793E-03
rms(prec ) = 0.31387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
7.7216 4.5808 2.6513 2.6513 2.1632 1.6736 1.0132 1.0132 1.1195 1.1195
1.1002 1.1002 0.9304 0.9304 0.8747 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2881.40989218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45726985
PAW double counting = 5723.94467949 -5662.50288956
entropy T*S EENTRO = 0.01729181
eigenvalues EBANDS = -562.56127960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35996363 eV
energy without entropy = -90.37725544 energy(sigma->0) = -90.36572757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.8635836E-05 (-0.3317115E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0452300 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.05970537
-Hartree energ DENC = -2881.40029548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45670687
PAW double counting = 5723.75184689 -5662.30995495
entropy T*S EENTRO = 0.01728766
eigenvalues EBANDS = -562.57041983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35997227 eV
energy without entropy = -90.37725993 energy(sigma->0) = -90.36573482
--------------------------------------------------------------------------------------------------------
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 -79.6574 2 -79.6336 3 -79.6842 4 -79.6693 5 -93.1410
6 -93.0663 7 -93.0329 8 -92.6744 9 -39.6850 10 -39.6568
11 -39.6304 12 -39.6118 13 -39.6001 14 -39.6896 15 -39.6061
16 -39.5451 17 -39.6765 18 -44.1159
E-fermi : -5.7484 XC(G=0): -2.6435 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2527 2.00000
2 -24.0216 2.00000
3 -23.6522 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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--------------------------------------------------------------------------------------------------------
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
13.673 -16.753 -0.048 -0.021 0.006 0.060 0.027 -0.007
-16.753 20.557 0.061 0.027 -0.007 -0.077 -0.034 0.009
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-0.021 0.027 0.011 -10.246 0.060 -0.015 12.656 -0.081
0.006 -0.007 -0.037 0.060 -10.337 0.049 -0.081 12.777
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total augmentation occupancy for first ion, spin component: 1
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0.167 0.155 2.274 -0.023 0.073 0.285 -0.016 0.051
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-0.008 -0.004 0.051 -0.083 0.407 0.014 -0.023 0.076
------------------------ 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 -29.00546 1072.29966 -132.23659 -53.64171 -38.92705 -588.99655
Hartree 732.25509 1463.32860 685.83320 -58.93715 -28.26702 -434.65126
E(xc) -204.36902 -203.40922 -204.47387 0.10487 0.02070 -0.26281
Local -1288.99846 -3079.54347 -1149.49366 121.59873 68.76952 1015.50413
n-local 17.18692 16.33171 15.61450 0.25400 -0.38559 -0.21283
augment 7.56652 6.00236 8.24962 -0.65385 -0.05608 0.23658
Kinetic 754.98305 714.70023 766.20501 -8.44507 -1.36647 7.95137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8482959 -2.7570780 -2.7687346 0.2798112 -0.2119891 -0.4313662
in kB -4.5634751 -4.4173279 -4.4360037 0.4483072 -0.3396441 -0.6911251
external PRESSURE = -4.4722689 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.360E+02 0.190E+03 0.621E+02 0.384E+02 -.210E+03 -.708E+02 -.242E+01 0.195E+02 0.878E+01 0.131E-03 -.508E-03 0.413E-03
-.539E+02 -.426E+02 0.135E+03 0.467E+02 0.385E+02 -.149E+03 0.712E+01 0.405E+01 0.131E+02 0.556E-03 0.523E-03 0.610E-03
0.185E+02 0.529E+02 -.138E+03 -.532E+01 -.546E+02 0.147E+03 -.132E+02 0.174E+01 -.898E+01 -.135E-03 -.316E-03 0.206E-03
0.103E+03 -.141E+03 0.406E+02 -.125E+03 0.132E+03 -.696E+02 0.221E+02 0.839E+01 0.290E+02 -.843E-03 0.265E-03 -.543E-03
0.116E+03 0.135E+03 -.553E+01 -.119E+03 -.137E+03 0.534E+01 0.269E+01 0.217E+01 0.244E+00 -.664E-03 -.452E-03 0.352E-03
-.165E+03 0.632E+02 0.236E+02 0.169E+03 -.638E+02 -.233E+02 -.356E+01 0.626E+00 -.314E+00 0.112E-02 -.101E-02 0.462E-03
0.845E+02 -.368E+02 -.149E+03 -.861E+02 0.384E+02 0.152E+03 0.166E+01 -.162E+01 -.295E+01 -.193E-03 0.922E-03 -.555E-03
-.280E+02 -.145E+03 0.464E+02 0.278E+02 0.148E+03 -.469E+02 0.360E+00 -.357E+01 0.420E+00 -.118E-03 0.170E-02 0.154E-03
0.112E+02 0.422E+02 -.266E+02 -.114E+02 -.448E+02 0.284E+02 0.138E+00 0.257E+01 -.184E+01 -.633E-04 -.777E-04 0.154E-04
0.447E+02 0.136E+02 0.276E+02 -.471E+02 -.135E+02 -.296E+02 0.246E+01 -.171E+00 0.196E+01 -.589E-04 -.577E-04 0.692E-04
-.334E+02 0.257E+02 0.348E+02 0.350E+02 -.273E+02 -.372E+02 -.152E+01 0.152E+01 0.239E+01 0.103E-03 -.134E-03 -.265E-05
-.430E+02 0.151E+01 -.310E+02 0.449E+02 -.104E+01 0.335E+02 -.183E+01 -.508E+00 -.251E+01 0.100E-03 -.614E-04 0.516E-04
0.485E+02 0.835E+00 -.204E+02 -.516E+02 -.128E+01 0.209E+02 0.313E+01 0.401E+00 -.468E+00 -.274E-04 0.175E-04 -.175E-04
-.119E+02 -.150E+02 -.469E+02 0.134E+02 0.157E+02 0.495E+02 -.156E+01 -.794E+00 -.262E+01 -.186E-05 0.511E-04 0.361E-04
0.284E+02 -.254E+02 0.243E+02 -.315E+02 0.262E+02 -.248E+02 0.305E+01 -.801E+00 0.457E+00 0.319E-04 0.147E-03 0.672E-04
-.244E+02 -.258E+02 0.307E+02 0.263E+02 0.271E+02 -.329E+02 -.180E+01 -.125E+01 0.221E+01 -.198E-04 0.147E-03 0.278E-04
-.249E+02 -.289E+02 -.242E+02 0.258E+02 0.299E+02 0.268E+02 -.101E+01 -.106E+01 -.262E+01 -.500E-04 0.115E-03 -.430E-04
-.444E+02 -.887E+02 -.185E+02 0.497E+02 0.957E+02 0.198E+02 -.503E+01 -.681E+01 -.118E+01 -.533E-03 -.570E-03 -.168E-03
-----------------------------------------------------------------------------------------------
-.108E+02 -.245E+02 -.351E+02 -.213E-13 0.853E-13 0.924E-13 0.108E+02 0.244E+02 0.351E+02 -.669E-03 0.700E-03 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68325 2.36279 4.75537 -0.041623 0.012481 0.040773
5.43804 4.74714 3.74314 -0.043033 -0.044737 -0.014652
3.32084 3.76106 6.61384 -0.008749 -0.017046 -0.005002
2.81101 6.35512 6.00348 -0.283957 -0.252308 0.023939
3.29628 2.44145 5.63417 -0.025294 0.049362 0.052382
5.95819 3.30632 4.31828 -0.028517 0.059022 -0.027437
2.66842 5.17095 7.15002 -0.003722 0.019669 -0.028580
5.28618 6.38219 3.80277 0.149197 0.133338 -0.028117
3.23027 1.22680 6.49216 0.008709 -0.002843 -0.032192
2.12986 2.52205 4.70767 0.041032 -0.013081 0.009705
6.66415 2.60206 3.22003 0.032232 -0.044446 0.016249
6.82827 3.54577 5.50436 0.024808 -0.028185 0.002278
1.21269 4.97177 7.37224 -0.001867 -0.043573 0.033784
3.40455 5.55704 8.38665 -0.028987 -0.000859 0.005452
3.87022 6.77050 3.57499 0.017381 0.005457 -0.047401
6.14765 6.98126 2.74492 0.029669 0.009243 -0.049008
5.76387 6.91060 5.12580 -0.084487 -0.041818 -0.035667
3.38713 7.11031 6.16069 0.247207 0.200325 0.083493
-----------------------------------------------------------------------------------
total drift: -0.005754 -0.015813 0.005756
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3599722706 eV
energy without entropy= -90.3772599294 energy(sigma->0) = -90.36573482
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.232 2.982 0.005 4.218
3 1.234 2.977 0.004 4.216
4 1.244 2.954 0.010 4.208
5 0.671 0.955 0.305 1.931
6 0.671 0.958 0.309 1.939
7 0.673 0.961 0.300 1.934
8 0.687 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.185
User time (sec): 159.293
System time (sec): 0.892
Elapsed time (sec): 160.341
Maximum memory used (kb): 895772.
Average memory used (kb): N/A
Minor page faults: 173624
Major page faults: 0
Voluntary context switches: 3050