iterations/neb0_image04_iter89_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 00:37:41
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 0.467 0.233 0.488- 5 1.64 6 1.65
2 0.517 0.484 0.404- 6 1.64 8 1.66
3 0.323 0.358 0.680- 7 1.64 5 1.65
4 0.343 0.605 0.578- 18 0.97 7 1.65
5 0.330 0.229 0.577- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.584 0.339 0.439- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.279 0.515 0.701- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.527 0.650 0.402- 16 1.48 17 1.48 15 1.51 2 1.66
9 0.329 0.106 0.660- 5 1.49
10 0.214 0.234 0.485- 5 1.49
11 0.648 0.283 0.317- 6 1.49
12 0.682 0.351 0.551- 6 1.50
13 0.131 0.531 0.695- 7 1.49
14 0.340 0.561 0.828- 7 1.48
15 0.400 0.732 0.393- 8 1.51
16 0.592 0.682 0.273- 8 1.48
17 0.605 0.698 0.518- 8 1.48
18 0.299 0.683 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467087090 0.232570950 0.487792960
0.516616280 0.484252500 0.403666340
0.323064830 0.358329190 0.679822450
0.343112470 0.604547700 0.577611340
0.329855830 0.229448650 0.577369860
0.583667420 0.338840640 0.439305400
0.279239780 0.514806940 0.700522540
0.526966630 0.649927440 0.401852220
0.329084500 0.106074990 0.660478590
0.213532470 0.233939570 0.484988720
0.648100830 0.282573430 0.317179650
0.682170000 0.350562040 0.551289700
0.131454320 0.531291490 0.695437050
0.339881490 0.560942600 0.827623930
0.400232970 0.732081900 0.392752230
0.591882570 0.681557600 0.273038200
0.605109000 0.697999250 0.518383550
0.299027640 0.682771060 0.541943270
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)
0.46708709 0.23257095 0.48779296
0.51661628 0.48425250 0.40366634
0.32306483 0.35832919 0.67982245
0.34311247 0.60454770 0.57761134
0.32985583 0.22944865 0.57736986
0.58366742 0.33884064 0.43930540
0.27923978 0.51480694 0.70052254
0.52696663 0.64992744 0.40185222
0.32908450 0.10607499 0.66047859
0.21353247 0.23393957 0.48498872
0.64810083 0.28257343 0.31717965
0.68217000 0.35056204 0.55128970
0.13145432 0.53129149 0.69543705
0.33988149 0.56094260 0.82762393
0.40023297 0.73208190 0.39275223
0.59188257 0.68155760 0.27303820
0.60510900 0.69799925 0.51838355
0.29902764 0.68277106 0.54194327
position of ions in cartesian coordinates (Angst):
4.67087090 2.32570950 4.87792960
5.16616280 4.84252500 4.03666340
3.23064830 3.58329190 6.79822450
3.43112470 6.04547700 5.77611340
3.29855830 2.29448650 5.77369860
5.83667420 3.38840640 4.39305400
2.79239780 5.14806940 7.00522540
5.26966630 6.49927440 4.01852220
3.29084500 1.06074990 6.60478590
2.13532470 2.33939570 4.84988720
6.48100830 2.82573430 3.17179650
6.82170000 3.50562040 5.51289700
1.31454320 5.31291490 6.95437050
3.39881490 5.60942600 8.27623930
4.00232970 7.32081900 3.92752230
5.91882570 6.81557600 2.73038200
6.05109000 6.97999250 5.18383550
2.99027640 6.82771060 5.41943270
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4060 (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) : 0.3705899E+03 (-0.1431446E+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 = 1052.62589823
-Hartree energ DENC = -2845.48271411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24124815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00313570
eigenvalues EBANDS = -269.51616967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.58994490 eV
energy without entropy = 370.59308060 energy(sigma->0) = 370.59099013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3661856E+03 (-0.3533758E+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 = 1052.62589823
-Hartree energ DENC = -2845.48271411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24124815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00419798
eigenvalues EBANDS = -635.70908663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.40436161 eV
energy without entropy = 4.40016363 energy(sigma->0) = 4.40296228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9992430E+02 (-0.9961029E+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 = 1052.62589823
-Hartree energ DENC = -2845.48271411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24124815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02509609
eigenvalues EBANDS = -735.65428904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51994269 eV
energy without entropy = -95.54503878 energy(sigma->0) = -95.52830805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4300876E+01 (-0.4290728E+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 = 1052.62589823
-Hartree energ DENC = -2845.48271411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24124815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03721745
eigenvalues EBANDS = -739.96728645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.82081874 eV
energy without entropy = -99.85803619 energy(sigma->0) = -99.83322455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8238014E-01 (-0.8234546E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6697464 magnetization
Broyden mixing:
rms(total) = 0.22164E+01 rms(broyden)= 0.22154E+01
rms(prec ) = 0.27244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -2845.48271411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24124815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03651005
eigenvalues EBANDS = -740.04895918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90319887 eV
energy without entropy = -99.93970892 energy(sigma->0) = -99.91536889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8496423E+01 (-0.2998461E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1161772 magnetization
Broyden mixing:
rms(total) = 0.11595E+01 rms(broyden)= 0.11592E+01
rms(prec ) = 0.12957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
1.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -2947.75829208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87724228
PAW double counting = 3098.28769811 -3036.68914095
entropy T*S EENTRO = 0.02211540
eigenvalues EBANDS = -634.40744834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40677614 eV
energy without entropy = -91.42889154 energy(sigma->0) = -91.41414794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8503891E+00 (-0.1752378E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0285423 magnetization
Broyden mixing:
rms(total) = 0.47926E+00 rms(broyden)= 0.47919E+00
rms(prec ) = 0.58845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.1289 1.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -2974.73879543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.98387180
PAW double counting = 4718.05008983 -4656.57544643
entropy T*S EENTRO = 0.01921903
eigenvalues EBANDS = -608.55637530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55638708 eV
energy without entropy = -90.57560610 energy(sigma->0) = -90.56279342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3980599E+00 (-0.5584441E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0503222 magnetization
Broyden mixing:
rms(total) = 0.16488E+00 rms(broyden)= 0.16487E+00
rms(prec ) = 0.23028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1871 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -2990.37986818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22992636
PAW double counting = 5428.72916649 -5367.26069058
entropy T*S EENTRO = 0.01705703
eigenvalues EBANDS = -593.75496769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15832714 eV
energy without entropy = -90.17538417 energy(sigma->0) = -90.16401282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9517637E-01 (-0.1345978E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0537588 magnetization
Broyden mixing:
rms(total) = 0.43749E-01 rms(broyden)= 0.43727E-01
rms(prec ) = 0.91580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.4040 1.1063 1.1063 1.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3006.73093890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23952980
PAW double counting = 5714.88930120 -5653.47359473
entropy T*S EENTRO = 0.01432495
eigenvalues EBANDS = -578.26282252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06315077 eV
energy without entropy = -90.07747573 energy(sigma->0) = -90.06792576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9422711E-02 (-0.5673001E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0421931 magnetization
Broyden mixing:
rms(total) = 0.34863E-01 rms(broyden)= 0.34848E-01
rms(prec ) = 0.59546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
2.3387 2.3387 0.9426 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3016.52219509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63609138
PAW double counting = 5748.38436920 -5686.98298073
entropy T*S EENTRO = 0.01280159
eigenvalues EBANDS = -568.84286384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05372806 eV
energy without entropy = -90.06652965 energy(sigma->0) = -90.05799526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4264602E-02 (-0.1424838E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0487557 magnetization
Broyden mixing:
rms(total) = 0.14260E-01 rms(broyden)= 0.14253E-01
rms(prec ) = 0.33327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
2.6243 2.2182 0.9704 1.1836 1.1695 1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3017.30965841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53524006
PAW double counting = 5674.88395709 -5613.43521896
entropy T*S EENTRO = 0.01282220
eigenvalues EBANDS = -568.00618407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05799266 eV
energy without entropy = -90.07081487 energy(sigma->0) = -90.06226673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1768131E-02 (-0.4467364E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0495250 magnetization
Broyden mixing:
rms(total) = 0.13733E-01 rms(broyden)= 0.13731E-01
rms(prec ) = 0.24846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
2.7029 2.7029 0.9466 1.2014 1.2014 1.1082 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3020.12915152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63176804
PAW double counting = 5686.56175005 -5625.10891416
entropy T*S EENTRO = 0.01264982
eigenvalues EBANDS = -565.28891243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05976079 eV
energy without entropy = -90.07241061 energy(sigma->0) = -90.06397740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3754157E-02 (-0.2729413E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0467898 magnetization
Broyden mixing:
rms(total) = 0.76121E-02 rms(broyden)= 0.76089E-02
rms(prec ) = 0.14743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
3.9179 2.3826 2.3826 0.9409 1.1025 1.1025 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3021.56912333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64486353
PAW double counting = 5681.17300584 -5619.71816936
entropy T*S EENTRO = 0.01240413
eigenvalues EBANDS = -563.86754519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06351495 eV
energy without entropy = -90.07591908 energy(sigma->0) = -90.06764966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3444858E-02 (-0.1202823E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0461708 magnetization
Broyden mixing:
rms(total) = 0.65259E-02 rms(broyden)= 0.65244E-02
rms(prec ) = 0.97257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
4.5381 2.4304 2.4304 1.1808 1.1808 1.0643 0.9042 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.00100184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68151713
PAW double counting = 5692.20031716 -5630.74379216
entropy T*S EENTRO = 0.01235154
eigenvalues EBANDS = -562.47740108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06695981 eV
energy without entropy = -90.07931135 energy(sigma->0) = -90.07107699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2374803E-02 (-0.4024572E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0460513 magnetization
Broyden mixing:
rms(total) = 0.34577E-02 rms(broyden)= 0.34569E-02
rms(prec ) = 0.56658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8357
5.6779 2.6974 2.1733 1.6188 1.0673 1.0673 1.1369 1.1369 0.9324 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.26780220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68065973
PAW double counting = 5687.62781344 -5626.17299035
entropy T*S EENTRO = 0.01237896
eigenvalues EBANDS = -562.21044361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06933461 eV
energy without entropy = -90.08171358 energy(sigma->0) = -90.07346093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1575052E-02 (-0.4581625E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0472565 magnetization
Broyden mixing:
rms(total) = 0.29385E-02 rms(broyden)= 0.29361E-02
rms(prec ) = 0.42271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
6.2484 3.1182 2.4981 1.9403 1.0648 1.0648 1.1612 1.1612 1.0870 0.9234
0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.14494866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66470975
PAW double counting = 5683.40398707 -5621.94684287
entropy T*S EENTRO = 0.01240810
eigenvalues EBANDS = -562.32127247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07090966 eV
energy without entropy = -90.08331776 energy(sigma->0) = -90.07504570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.1009814E-02 (-0.1359456E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0473373 magnetization
Broyden mixing:
rms(total) = 0.18233E-02 rms(broyden)= 0.18230E-02
rms(prec ) = 0.22892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
6.6522 3.3878 2.5002 2.1787 1.0902 1.0902 1.3647 1.1408 1.1408 0.8888
0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.19972722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66426939
PAW double counting = 5685.11742836 -5623.66103033
entropy T*S EENTRO = 0.01238928
eigenvalues EBANDS = -562.26629838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07191948 eV
energy without entropy = -90.08430876 energy(sigma->0) = -90.07604924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3171838E-03 (-0.6950914E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0471472 magnetization
Broyden mixing:
rms(total) = 0.91397E-03 rms(broyden)= 0.91312E-03
rms(prec ) = 0.11932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.3015 3.9220 2.4789 2.4789 1.6978 1.0936 1.0936 1.1387 1.1387 1.0241
1.0241 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.17278626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66269685
PAW double counting = 5686.44366307 -5624.98734179
entropy T*S EENTRO = 0.01238235
eigenvalues EBANDS = -562.29190031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07223666 eV
energy without entropy = -90.08461901 energy(sigma->0) = -90.07636411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1441727E-03 (-0.1478428E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0469753 magnetization
Broyden mixing:
rms(total) = 0.39402E-03 rms(broyden)= 0.39381E-03
rms(prec ) = 0.53298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0247
7.5786 4.2511 2.6738 2.2706 1.9611 1.1039 1.1039 1.1289 1.1289 1.2437
1.0608 1.0608 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.18167871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66359908
PAW double counting = 5687.74353883 -5626.28756558
entropy T*S EENTRO = 0.01238583
eigenvalues EBANDS = -562.28370971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07238084 eV
energy without entropy = -90.08476667 energy(sigma->0) = -90.07650945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5090257E-04 (-0.8678798E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0469008 magnetization
Broyden mixing:
rms(total) = 0.35735E-03 rms(broyden)= 0.35721E-03
rms(prec ) = 0.44268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0448
7.7018 4.6135 2.7519 2.3759 2.1446 1.7228 1.1064 1.1064 1.1417 1.1417
1.0934 1.0934 0.8918 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.18790412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66411068
PAW double counting = 5687.78745833 -5626.33150966
entropy T*S EENTRO = 0.01238829
eigenvalues EBANDS = -562.27802467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07243174 eV
energy without entropy = -90.08482003 energy(sigma->0) = -90.07656117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2788121E-04 (-0.4250940E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0469404 magnetization
Broyden mixing:
rms(total) = 0.15312E-03 rms(broyden)= 0.15306E-03
rms(prec ) = 0.19823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0321
7.7936 4.8867 2.8470 2.6479 2.1905 1.7594 1.1121 1.1121 1.1791 1.1791
1.0512 1.0512 0.9445 0.9445 0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.17473397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66342693
PAW double counting = 5687.04452569 -5625.58838722
entropy T*S EENTRO = 0.01238936
eigenvalues EBANDS = -562.29072983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07245962 eV
energy without entropy = -90.08484898 energy(sigma->0) = -90.07658940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4903938E-05 (-0.1613323E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0469404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.62589823
-Hartree energ DENC = -3023.16770402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66303101
PAW double counting = 5686.80396210 -5625.34769316
entropy T*S EENTRO = 0.01238850
eigenvalues EBANDS = -562.29749836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07246452 eV
energy without entropy = -90.08485302 energy(sigma->0) = -90.07659402
--------------------------------------------------------------------------------------------------------
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 -79.5898 2 -79.4156 3 -79.7664 4 -79.9216 5 -93.1162
6 -93.0043 7 -93.1444 8 -92.5905 9 -39.6972 10 -39.6274
11 -39.5150 12 -39.4861 13 -39.7962 14 -39.6899 15 -39.5345
16 -39.2512 17 -39.5333 18 -44.2685
E-fermi : -5.5951 XC(G=0): -2.6164 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4882 2.00000
2 -23.9934 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
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-16.739 20.539 0.060 0.026 -0.015 -0.076 -0.033 0.019
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-0.020 0.026 0.018 -10.235 0.063 -0.024 12.641 -0.084
0.012 -0.015 -0.043 0.063 -10.311 0.057 -0.084 12.742
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0.026 -0.033 -0.024 12.641 -0.084 0.032 -15.530 0.113
-0.015 0.019 0.057 -0.084 12.742 -0.077 0.113 -15.667
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.165 0.071 -0.042 0.067 0.029 -0.017
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0.165 0.155 2.286 -0.037 0.083 0.296 -0.025 0.059
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-0.017 -0.008 0.059 -0.085 0.393 0.017 -0.024 0.072
------------------------ 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 -67.13170 1224.15562 -104.40017 -47.45712 -124.98870 -686.15192
Hartree 705.39931 1609.13499 708.64432 -25.01396 -65.11933 -493.32355
E(xc) -204.44715 -203.54238 -204.56769 -0.07995 -0.24652 -0.47958
Local -1224.98128 -3376.89803 -1199.17748 64.74305 179.63539 1168.79997
n-local 14.94252 16.24640 16.63269 -1.11247 -0.20798 1.07668
augment 7.86295 5.97486 8.05186 0.65217 0.60788 0.22432
Kinetic 759.02161 713.32970 766.01871 9.16038 10.10577 8.40480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8006844 -4.0657820 -1.2647079 0.8921062 -0.2134938 -1.4492895
in kB -2.8850157 -6.5141038 -2.0262864 1.4293123 -0.3420549 -2.3220187
external PRESSURE = -3.8084686 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
-----------------------------------------------------------------------------------------------
-.521E+02 0.197E+03 0.660E+02 0.569E+02 -.216E+03 -.744E+02 -.470E+01 0.195E+02 0.832E+01 0.161E-03 -.470E-03 -.725E-04
-.449E+02 -.348E+02 0.140E+03 0.302E+02 0.318E+02 -.147E+03 0.148E+02 0.302E+01 0.669E+01 0.545E-03 0.177E-03 0.605E-04
0.552E+02 0.740E+02 -.177E+03 -.476E+02 -.804E+02 0.193E+03 -.765E+01 0.644E+01 -.160E+02 -.162E-03 -.147E-03 0.582E-05
0.355E+02 -.137E+03 -.124E+02 -.623E+01 0.122E+03 0.370E+01 -.293E+02 0.146E+02 0.890E+01 -.914E-04 0.528E-03 0.142E-03
0.112E+03 0.146E+03 -.105E+02 -.114E+03 -.148E+03 0.965E+01 0.248E+01 0.222E+01 0.855E+00 -.903E-04 -.144E-03 0.242E-04
-.171E+03 0.592E+02 0.459E+02 0.175E+03 -.597E+02 -.460E+02 -.383E+01 0.612E+00 0.121E-01 0.330E-03 -.482E-03 0.144E-04
0.108E+03 -.661E+02 -.145E+03 -.110E+03 0.685E+02 0.147E+03 0.185E+01 -.241E+01 -.185E+01 -.242E-03 -.142E-03 0.380E-03
-.557E+02 -.146E+03 0.598E+02 0.591E+02 0.151E+03 -.618E+02 -.359E+01 -.489E+01 0.189E+01 0.131E-03 0.643E-03 -.744E-04
0.945E+01 0.429E+02 -.265E+02 -.942E+01 -.456E+02 0.283E+02 0.153E-01 0.264E+01 -.179E+01 -.228E-04 -.424E-04 -.368E-04
0.458E+02 0.158E+02 0.273E+02 -.483E+02 -.157E+02 -.293E+02 0.247E+01 -.950E-01 0.199E+01 -.826E-05 -.316E-04 0.112E-04
-.321E+02 0.215E+02 0.396E+02 0.334E+02 -.227E+02 -.422E+02 -.137E+01 0.119E+01 0.259E+01 0.460E-04 -.660E-04 0.129E-04
-.467E+02 0.431E+01 -.274E+02 0.487E+02 -.399E+01 0.297E+02 -.204E+01 -.211E+00 -.234E+01 0.489E-04 -.426E-04 -.247E-04
0.512E+02 -.107E+02 -.126E+02 -.544E+02 0.110E+02 0.126E+02 0.313E+01 -.350E+00 0.124E+00 -.156E-04 0.705E-05 0.239E-04
-.723E+01 -.195E+02 -.490E+02 0.851E+01 0.204E+02 0.519E+02 -.135E+01 -.102E+01 -.275E+01 -.268E-04 0.275E-04 0.207E-04
0.208E+02 -.372E+02 0.234E+02 -.230E+02 0.386E+02 -.239E+02 0.234E+01 -.166E+01 0.277E+00 0.515E-04 0.796E-04 -.191E-06
-.222E+02 -.215E+02 0.389E+02 0.239E+02 0.223E+02 -.418E+02 -.133E+01 -.671E+00 0.278E+01 0.769E-05 0.716E-04 0.109E-04
-.344E+02 -.288E+02 -.224E+02 0.361E+02 0.299E+02 0.249E+02 -.163E+01 -.102E+01 -.250E+01 -.342E-04 0.599E-04 -.491E-04
0.547E+02 -.892E+02 0.308E+02 -.586E+02 0.962E+02 -.341E+02 0.365E+01 -.688E+01 0.330E+01 -.151E-03 0.336E-03 -.108E-03
-----------------------------------------------------------------------------------------------
0.261E+02 -.310E+02 -.105E+02 -.711E-13 0.128E-12 0.114E-12 -.261E+02 0.310E+02 0.105E+02 0.476E-03 0.363E-03 0.340E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67087 2.32571 4.87793 0.072231 0.063844 -0.044289
5.16616 4.84252 4.03666 0.077162 0.018605 -0.082690
3.23065 3.58329 6.79822 -0.029586 0.055197 0.019961
3.43112 6.04548 5.77611 0.046233 -0.058973 0.222044
3.29856 2.29449 5.77370 -0.054304 0.023336 -0.006408
5.83667 3.38841 4.39305 -0.020616 0.076488 -0.018470
2.79240 5.14807 7.00523 -0.055444 -0.031213 0.137911
5.26967 6.49927 4.01852 -0.188367 -0.102869 -0.097114
3.29085 1.06075 6.60479 0.041443 0.022289 -0.025243
2.13532 2.33940 4.84989 -0.084868 -0.015095 -0.022017
6.48101 2.82573 3.17180 -0.071175 0.000099 0.058270
6.82170 3.50562 5.51290 -0.028802 0.113209 -0.080594
1.31454 5.31291 6.95437 -0.095510 -0.068213 0.119275
3.39881 5.60943 8.27624 -0.068079 -0.073827 0.147180
4.00233 7.32082 3.92752 0.192193 -0.262360 -0.178867
5.91883 6.81558 2.73038 0.369643 0.100153 -0.204272
6.05109 6.97999 5.18384 0.121917 0.071264 0.022429
2.99028 6.82771 5.41943 -0.224071 0.068066 0.032897
-----------------------------------------------------------------------------------
total drift: -0.006458 0.006689 -0.006932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0724645232 eV
energy without entropy= -90.0848530199 energy(sigma->0) = -90.07659402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.210
3 1.235 2.975 0.005 4.215
4 1.244 2.966 0.010 4.220
5 0.672 0.958 0.306 1.936
6 0.669 0.951 0.304 1.924
7 0.675 0.967 0.304 1.946
8 0.682 0.960 0.206 1.848
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.154 0.001 0.000 0.155
17 0.152 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.861
User time (sec): 157.073
System time (sec): 0.788
Elapsed time (sec): 158.021
Maximum memory used (kb): 887304.
Average memory used (kb): N/A
Minor page faults: 145095
Major page faults: 0
Voluntary context switches: 2138