iterations/neb0_image05_iter128_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 02:27:04
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 0.471 0.228 0.488- 5 1.63 6 1.66
2 0.537 0.486 0.437- 6 1.63 8 1.69
3 0.320 0.359 0.666- 7 1.62 5 1.66
4 0.319 0.595 0.533- 18 0.98 7 1.69
5 0.331 0.224 0.570- 9 1.49 10 1.49 1 1.63 3 1.66
6 0.593 0.333 0.450- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.281 0.516 0.678- 13 1.48 14 1.48 3 1.62 4 1.69
8 0.513 0.652 0.430- 17 1.48 16 1.50 15 1.55 2 1.69
9 0.330 0.106 0.661- 5 1.49
10 0.214 0.222 0.477- 5 1.49
11 0.651 0.278 0.324- 6 1.49
12 0.697 0.328 0.557- 6 1.50
13 0.136 0.532 0.696- 7 1.48
14 0.362 0.580 0.785- 7 1.48
15 0.419 0.774 0.451- 8 1.55
16 0.522 0.672 0.281- 8 1.50
17 0.619 0.697 0.522- 8 1.48
18 0.295 0.690 0.526- 4 0.98
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)
0.470858210 0.227869000 0.487715400
0.536618710 0.485828520 0.437365910
0.320406410 0.358806090 0.665836990
0.318635250 0.594844700 0.533035610
0.330777070 0.223972880 0.570188700
0.593340170 0.333483120 0.449632300
0.281446040 0.515780790 0.677997270
0.512894960 0.652488440 0.429657910
0.330300810 0.106227480 0.660809090
0.214032790 0.222420320 0.477050910
0.651002580 0.278257690 0.323577220
0.697316760 0.327916760 0.557143310
0.135715740 0.532102040 0.695849950
0.361767070 0.579572850 0.784805790
0.419316040 0.774343580 0.450726190
0.521920420 0.672196090 0.281190500
0.619066570 0.696566570 0.522214400
0.294670460 0.689841000 0.526260560
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)
0.47085821 0.22786900 0.48771540
0.53661871 0.48582852 0.43736591
0.32040641 0.35880609 0.66583699
0.31863525 0.59484470 0.53303561
0.33077707 0.22397288 0.57018870
0.59334017 0.33348312 0.44963230
0.28144604 0.51578079 0.67799727
0.51289496 0.65248844 0.42965791
0.33030081 0.10622748 0.66080909
0.21403279 0.22242032 0.47705091
0.65100258 0.27825769 0.32357722
0.69731676 0.32791676 0.55714331
0.13571574 0.53210204 0.69584995
0.36176707 0.57957285 0.78480579
0.41931604 0.77434358 0.45072619
0.52192042 0.67219609 0.28119050
0.61906657 0.69656657 0.52221440
0.29467046 0.68984100 0.52626056
position of ions in cartesian coordinates (Angst):
4.70858210 2.27869000 4.87715400
5.36618710 4.85828520 4.37365910
3.20406410 3.58806090 6.65836990
3.18635250 5.94844700 5.33035610
3.30777070 2.23972880 5.70188700
5.93340170 3.33483120 4.49632300
2.81446040 5.15780790 6.77997270
5.12894960 6.52488440 4.29657910
3.30300810 1.06227480 6.60809090
2.14032790 2.22420320 4.77050910
6.51002580 2.78257690 3.23577220
6.97316760 3.27916760 5.57143310
1.35715740 5.32102040 6.95849950
3.61767070 5.79572850 7.84805790
4.19316040 7.74343580 4.50726190
5.21920420 6.72196090 2.81190500
6.19066570 6.96566570 5.22214400
2.94670460 6.89841000 5.26260560
--------------------------------------------------------------------------------------------------------
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 1349
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3719263E+03 (-0.1430265E+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 = 1108.53914725
-Hartree energ DENC = -2902.23454031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39647146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00481812
eigenvalues EBANDS = -267.49475648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.92632178 eV
energy without entropy = 371.93113990 energy(sigma->0) = 371.92792782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3671118E+03 (-0.3545538E+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 = 1108.53914725
-Hartree energ DENC = -2902.23454031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39647146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00187143
eigenvalues EBANDS = -634.61322000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.81454782 eV
energy without entropy = 4.81267638 energy(sigma->0) = 4.81392401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9895446E+02 (-0.9856939E+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 = 1108.53914725
-Hartree energ DENC = -2902.23454031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39647146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01208063
eigenvalues EBANDS = -733.57788805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.13991104 eV
energy without entropy = -94.15199167 energy(sigma->0) = -94.14393792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4826719E+01 (-0.4813157E+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 = 1108.53914725
-Hartree energ DENC = -2902.23454031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39647146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160049
eigenvalues EBANDS = -738.40412652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.96662964 eV
energy without entropy = -98.97823013 energy(sigma->0) = -98.97049647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1017301E+00 (-0.1016792E+00)
number of electron 50.0000007 magnetization
augmentation part 2.6652020 magnetization
Broyden mixing:
rms(total) = 0.21980E+01 rms(broyden)= 0.21970E+01
rms(prec ) = 0.27042E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -2902.23454031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39647146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159975
eigenvalues EBANDS = -738.50585586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.06835973 eV
energy without entropy = -99.07995948 energy(sigma->0) = -99.07222631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8431916E+01 (-0.2914886E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1157129 magnetization
Broyden mixing:
rms(total) = 0.11329E+01 rms(broyden)= 0.11325E+01
rms(prec ) = 0.12724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3002.22269693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95630932
PAW double counting = 3067.28728720 -3005.63828241
entropy T*S EENTRO = 0.02286134
eigenvalues EBANDS = -635.21622076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63644379 eV
energy without entropy = -90.65930513 energy(sigma->0) = -90.64406424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8725355E+00 (-0.1784492E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0281937 magnetization
Broyden mixing:
rms(total) = 0.47040E+00 rms(broyden)= 0.47033E+00
rms(prec ) = 0.57990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1313 1.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3028.56384100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05356109
PAW double counting = 4634.12358515 -4572.58807830
entropy T*S EENTRO = 0.02546605
eigenvalues EBANDS = -609.98889968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76390827 eV
energy without entropy = -89.78937432 energy(sigma->0) = -89.77239695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3912839E+00 (-0.5916283E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0484394 magnetization
Broyden mixing:
rms(total) = 0.16061E+00 rms(broyden)= 0.16059E+00
rms(prec ) = 0.22505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.1603 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3043.71158687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28084710
PAW double counting = 5312.43408671 -5250.89584954
entropy T*S EENTRO = 0.02447422
eigenvalues EBANDS = -595.67889447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37262441 eV
energy without entropy = -89.39709863 energy(sigma->0) = -89.38078248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8755483E-01 (-0.1359246E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0523715 magnetization
Broyden mixing:
rms(total) = 0.44316E-01 rms(broyden)= 0.44292E-01
rms(prec ) = 0.92572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.3536 1.1426 1.1426 1.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3059.15509919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23593768
PAW double counting = 5574.00609753 -5512.51427512
entropy T*S EENTRO = 0.02576191
eigenvalues EBANDS = -581.05779083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28506958 eV
energy without entropy = -89.31083149 energy(sigma->0) = -89.29365689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.1065520E-01 (-0.3879021E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0415105 magnetization
Broyden mixing:
rms(total) = 0.32797E-01 rms(broyden)= 0.32771E-01
rms(prec ) = 0.61090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
2.2335 2.2335 1.0998 1.0998 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3067.59658956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58387126
PAW double counting = 5618.28337555 -5556.80562637
entropy T*S EENTRO = 0.02506249
eigenvalues EBANDS = -572.93880619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27441438 eV
energy without entropy = -89.29947687 energy(sigma->0) = -89.28276854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1378778E-02 (-0.5983512E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0434876 magnetization
Broyden mixing:
rms(total) = 0.14917E-01 rms(broyden)= 0.14903E-01
rms(prec ) = 0.38547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.4609 2.4315 1.1053 1.1053 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3069.60361830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58274575
PAW double counting = 5579.49911003 -5517.99346286
entropy T*S EENTRO = 0.02563172
eigenvalues EBANDS = -570.96049794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27579316 eV
energy without entropy = -89.30142487 energy(sigma->0) = -89.28433706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1754653E-02 (-0.3289130E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0464922 magnetization
Broyden mixing:
rms(total) = 0.11459E-01 rms(broyden)= 0.11456E-01
rms(prec ) = 0.26307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.6401 2.6401 1.3430 1.0715 1.0715 0.8783 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3071.79807172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61724802
PAW double counting = 5560.58141302 -5499.05806702
entropy T*S EENTRO = 0.02546751
eigenvalues EBANDS = -568.81983607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27754781 eV
energy without entropy = -89.30301532 energy(sigma->0) = -89.28603698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4421207E-02 (-0.1367230E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0467306 magnetization
Broyden mixing:
rms(total) = 0.77319E-02 rms(broyden)= 0.77269E-02
rms(prec ) = 0.15559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
3.5902 2.4589 2.1131 1.1109 1.1109 0.9361 0.8413 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3073.77474836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64305082
PAW double counting = 5554.26110142 -5492.72979130
entropy T*S EENTRO = 0.02529547
eigenvalues EBANDS = -566.88117551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28196902 eV
energy without entropy = -89.30726449 energy(sigma->0) = -89.29040084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3780058E-02 (-0.1242527E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0448682 magnetization
Broyden mixing:
rms(total) = 0.39521E-02 rms(broyden)= 0.39492E-02
rms(prec ) = 0.82759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7904
4.9512 2.6003 2.2305 1.4236 1.0532 1.0532 0.9096 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.26022418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67672662
PAW double counting = 5561.54818852 -5500.02011127
entropy T*S EENTRO = 0.02531349
eigenvalues EBANDS = -565.42994070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28574908 eV
energy without entropy = -89.31106256 energy(sigma->0) = -89.29418691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3303265E-02 (-0.4865350E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0449884 magnetization
Broyden mixing:
rms(total) = 0.27350E-02 rms(broyden)= 0.27331E-02
rms(prec ) = 0.47423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
5.2441 2.5603 2.3571 1.0640 1.0640 1.1630 1.1630 1.0647 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.55264801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66594550
PAW double counting = 5558.90933541 -5497.38093802
entropy T*S EENTRO = 0.02535696
eigenvalues EBANDS = -565.13040262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28905234 eV
energy without entropy = -89.31440930 energy(sigma->0) = -89.29750466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1327624E-02 (-0.9831654E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0451837 magnetization
Broyden mixing:
rms(total) = 0.12389E-02 rms(broyden)= 0.12387E-02
rms(prec ) = 0.27286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9492
6.5448 3.0325 2.2924 2.2924 1.1742 1.1742 1.0409 1.0409 0.9585 0.9452
0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.59801242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66415567
PAW double counting = 5559.73443927 -5498.20591975
entropy T*S EENTRO = 0.02533273
eigenvalues EBANDS = -565.08467391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29037997 eV
energy without entropy = -89.31571270 energy(sigma->0) = -89.29882421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1227935E-02 (-0.1780410E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0455798 magnetization
Broyden mixing:
rms(total) = 0.14571E-02 rms(broyden)= 0.14563E-02
rms(prec ) = 0.20372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8876
6.6881 3.1772 2.3712 2.2791 1.0539 1.0539 1.2081 1.0762 1.0762 0.9016
0.9016 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.55867133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65666566
PAW double counting = 5558.67750596 -5497.14845869
entropy T*S EENTRO = 0.02533794
eigenvalues EBANDS = -565.11828588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29160790 eV
energy without entropy = -89.31694584 energy(sigma->0) = -89.30005388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1962715E-03 (-0.2575666E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0453649 magnetization
Broyden mixing:
rms(total) = 0.58225E-03 rms(broyden)= 0.58197E-03
rms(prec ) = 0.93992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9489
7.1444 3.5548 2.4182 2.4182 1.4335 1.2285 1.2285 1.0117 1.0117 1.0885
0.9456 0.9456 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.58896837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65824614
PAW double counting = 5559.33684193 -5497.80814034
entropy T*S EENTRO = 0.02533414
eigenvalues EBANDS = -565.08941611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29180417 eV
energy without entropy = -89.31713831 energy(sigma->0) = -89.30024889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 547
total energy-change (2. order) :-0.2201522E-03 (-0.3584913E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0452776 magnetization
Broyden mixing:
rms(total) = 0.78564E-03 rms(broyden)= 0.78510E-03
rms(prec ) = 0.10334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.1812 3.9505 2.5245 2.4055 1.9153 1.1115 1.1115 0.9131 0.9856 0.9856
0.9698 0.9698 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.57939953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65801124
PAW double counting = 5559.68049319 -5498.15170559
entropy T*S EENTRO = 0.02534394
eigenvalues EBANDS = -565.09906603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29202432 eV
energy without entropy = -89.31736827 energy(sigma->0) = -89.30047231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5053296E-04 (-0.4680844E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0452275 magnetization
Broyden mixing:
rms(total) = 0.38229E-03 rms(broyden)= 0.38215E-03
rms(prec ) = 0.51246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
7.5768 4.3924 2.7272 2.3294 2.1551 1.2312 1.2312 1.2260 1.2260 1.0621
1.0621 0.9252 0.9252 0.9841 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.58661593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65865035
PAW double counting = 5559.93861832 -5498.41004405
entropy T*S EENTRO = 0.02533595
eigenvalues EBANDS = -565.09231793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29207486 eV
energy without entropy = -89.31741081 energy(sigma->0) = -89.30052017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3904852E-04 (-0.1419455E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0452727 magnetization
Broyden mixing:
rms(total) = 0.42652E-03 rms(broyden)= 0.42606E-03
rms(prec ) = 0.54188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9592
7.8210 4.6326 2.7474 2.4269 2.0416 1.7011 1.1187 1.1187 1.0726 1.0726
0.9805 0.9805 0.9004 0.9004 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.57718260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65815881
PAW double counting = 5559.54870643 -5498.02010489
entropy T*S EENTRO = 0.02533666
eigenvalues EBANDS = -565.10132675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29211391 eV
energy without entropy = -89.31745056 energy(sigma->0) = -89.30055946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6124744E-05 (-0.1785243E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0452727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.53914725
-Hartree energ DENC = -3075.57384026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65796100
PAW double counting = 5559.43261333 -5497.90395816
entropy T*S EENTRO = 0.02533841
eigenvalues EBANDS = -565.10453280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29212003 eV
energy without entropy = -89.31745844 energy(sigma->0) = -89.30056617
--------------------------------------------------------------------------------------------------------
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 -79.4915 2 -79.1360 3 -79.9493 4 -80.5793 5 -93.1517
6 -92.8310 7 -93.5003 8 -92.8445 9 -39.7117 10 -39.6827
11 -39.2720 12 -39.1874 13 -40.0562 14 -40.0585 15 -39.1384
16 -39.2810 17 -39.3342 18 -44.4502
E-fermi : -5.3453 XC(G=0): -2.5983 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9794 2.00000
2 -24.1341 2.00000
3 -23.5718 2.00000
4 -22.9923 2.00000
5 -14.2495 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.719 20.512 0.057 0.031 -0.019 -0.073 -0.039 0.024
-0.045 0.057 -10.219 0.014 -0.044 12.618 -0.019 0.059
-0.024 0.031 0.014 -10.206 0.056 -0.019 12.601 -0.075
0.015 -0.019 -0.044 0.056 -10.301 0.059 -0.075 12.727
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-0.019 0.024 0.059 -0.075 12.727 -0.079 0.101 -15.644
total augmentation occupancy for first ion, spin component: 1
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0.157 0.148 2.281 -0.026 0.082 0.294 -0.019 0.060
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-0.022 -0.010 0.060 -0.077 0.405 0.017 -0.021 0.075
------------------------ 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 128.19751 1348.62369 -368.28413 -93.63317 -108.02791 -640.89419
Hartree 878.29772 1701.24307 496.03604 -52.73770 -75.26936 -450.85863
E(xc) -204.26988 -203.21240 -204.57381 -0.02195 -0.17859 -0.58227
Local -1595.10367 -3588.55389 -724.70913 139.84172 178.63489 1075.78923
n-local 14.12811 15.99675 14.54620 -2.57940 1.19704 2.71783
augment 8.10710 5.60300 8.35787 0.79060 0.08074 0.33889
Kinetic 761.32837 708.06984 768.84944 9.24440 3.42183 12.32451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7816843 -4.6968807 -2.2444498 0.9044932 -0.1413467 -1.1646232
in kB -2.8545741 -7.5252359 -3.5960066 1.4491585 -0.2264625 -1.8659329
external PRESSURE = -4.6586055 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
-----------------------------------------------------------------------------------------------
-.552E+02 0.197E+03 0.738E+02 0.613E+02 -.215E+03 -.837E+02 -.595E+01 0.186E+02 0.972E+01 0.262E-03 -.132E-02 -.875E-03
-.106E+03 -.450E+02 0.977E+02 0.100E+03 0.469E+02 -.992E+02 0.536E+01 -.182E+01 0.139E+01 -.818E-04 0.404E-03 -.382E-03
0.674E+02 0.705E+02 -.183E+03 -.609E+02 -.782E+02 0.199E+03 -.649E+01 0.769E+01 -.157E+02 -.586E-03 0.164E-03 -.644E-03
0.113E+03 -.102E+03 0.538E+02 -.103E+03 0.804E+02 -.747E+02 -.108E+02 0.216E+02 0.210E+02 0.313E-04 0.172E-03 0.301E-03
0.116E+03 0.149E+03 -.109E+02 -.118E+03 -.152E+03 0.101E+02 0.125E+01 0.259E+01 0.930E+00 0.904E-03 -.115E-02 -.141E-02
-.171E+03 0.636E+02 0.505E+02 0.175E+03 -.645E+02 -.507E+02 -.406E+01 0.895E+00 0.278E+00 -.872E-03 -.231E-03 -.133E-03
0.942E+02 -.799E+02 -.148E+03 -.963E+02 0.811E+02 0.151E+03 0.204E+01 -.117E+01 -.328E+01 -.416E-03 0.119E-02 0.351E-03
-.505E+02 -.146E+03 0.589E+02 0.576E+02 0.153E+03 -.620E+02 -.700E+01 -.714E+01 0.289E+01 0.195E-03 -.170E-03 -.205E-03
0.950E+01 0.419E+02 -.292E+02 -.951E+01 -.444E+02 0.311E+02 -.982E-02 0.253E+01 -.196E+01 0.292E-04 -.108E-03 -.896E-04
0.445E+02 0.175E+02 0.277E+02 -.469E+02 -.176E+02 -.297E+02 0.245E+01 0.376E-01 0.196E+01 0.345E-04 -.546E-04 -.838E-04
-.306E+02 0.202E+02 0.416E+02 0.318E+02 -.212E+02 -.443E+02 -.122E+01 0.122E+01 0.263E+01 0.492E-05 -.108E-03 -.594E-04
-.462E+02 0.887E+01 -.265E+02 0.482E+02 -.896E+01 0.287E+02 -.216E+01 0.117E+00 -.221E+01 0.269E-04 -.399E-04 -.175E-04
0.501E+02 -.111E+02 -.195E+02 -.535E+02 0.115E+02 0.200E+02 0.321E+01 -.331E+00 -.371E+00 -.269E-04 0.300E-04 0.474E-04
-.130E+02 -.247E+02 -.478E+02 0.147E+02 0.260E+02 0.503E+02 -.178E+01 -.140E+01 -.234E+01 -.214E-04 0.113E-03 0.260E-04
0.669E+01 -.445E+02 0.975E+01 -.796E+01 0.465E+02 -.962E+01 0.128E+01 -.219E+01 -.212E+00 0.991E-04 0.885E-04 -.559E-04
-.808E+01 -.201E+02 0.468E+02 0.847E+01 0.205E+02 -.497E+02 -.121E+00 -.405E+00 0.298E+01 0.495E-04 0.759E-04 0.232E-04
-.385E+02 -.286E+02 -.198E+02 0.411E+02 0.297E+02 0.218E+02 -.225E+01 -.931E+00 -.202E+01 -.880E-04 0.416E-04 -.961E-04
0.410E+02 -.987E+02 0.769E+01 -.429E+02 0.106E+03 -.844E+01 0.181E+01 -.775E+01 0.809E+00 0.194E-05 0.334E-03 -.134E-04
-----------------------------------------------------------------------------------------------
0.245E+02 -.321E+02 -.165E+02 0.497E-13 -.711E-13 0.639E-13 -.245E+02 0.322E+02 0.165E+02 -.454E-03 -.569E-03 -.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70858 2.27869 4.87715 0.195767 0.127688 -0.140549
5.36619 4.85829 4.37366 -0.225491 0.002890 -0.130484
3.20406 3.58806 6.65837 -0.026031 0.006462 -0.006944
3.18635 5.94845 5.33036 -0.153908 -0.084867 0.121322
3.30777 2.23973 5.70189 -0.130014 0.068472 0.135472
5.93340 3.33483 4.49632 0.089231 -0.049678 0.083559
2.81446 5.15781 6.77997 -0.025653 0.061026 -0.089970
5.12895 6.52488 4.29658 0.083085 -0.239765 -0.222311
3.30301 1.06227 6.60809 -0.012285 -0.011624 -0.011747
2.14033 2.22420 4.77051 0.076965 -0.015342 0.014229
6.51003 2.78258 3.23577 -0.088449 0.248502 -0.047159
6.97317 3.27917 5.57143 -0.130310 0.026488 -0.009282
1.35716 5.32102 6.95850 -0.194112 0.035368 0.144921
3.61767 5.79573 7.84806 0.013686 -0.045365 0.148260
4.19316 7.74344 4.50726 0.021178 -0.151239 -0.087037
5.21920 6.72196 2.81191 0.273552 -0.002182 0.036112
6.19067 6.96567 5.22214 0.353074 0.207041 0.002794
2.94670 6.89841 5.26261 -0.120285 -0.183878 0.058813
-----------------------------------------------------------------------------------
total drift: 0.004685 0.032415 -0.000979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2921200310 eV
energy without entropy= -89.3174584432 energy(sigma->0) = -89.30056617
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.230 2.977 0.004 4.211
3 1.235 2.979 0.005 4.219
4 1.251 2.942 0.010 4.203
5 0.673 0.958 0.307 1.939
6 0.666 0.946 0.306 1.919
7 0.678 0.963 0.294 1.934
8 0.668 0.908 0.213 1.790
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.153 0.001 0.000 0.154
18 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 9.15 15.66 1.15 25.96
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): 159.119
User time (sec): 158.312
System time (sec): 0.808
Elapsed time (sec): 159.273
Maximum memory used (kb): 885716.
Average memory used (kb): N/A
Minor page faults: 170570
Major page faults: 0
Voluntary context switches: 2233