iterations/neb0_image03_iter241_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 07:45:06
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 0.455 0.269 0.490- 5 1.64 6 1.64
2 0.535 0.495 0.368- 6 1.65 8 1.65
3 0.303 0.352 0.699- 5 1.64 7 1.64
4 0.309 0.619 0.633- 18 0.98 7 1.65
5 0.323 0.239 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.351 0.430- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.255 0.504 0.739- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.566 0.657 0.361- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.342 0.109 0.649- 5 1.48
10 0.206 0.239 0.490- 5 1.49
11 0.643 0.270 0.319- 6 1.49
12 0.683 0.376 0.539- 6 1.50
13 0.105 0.506 0.742- 7 1.49
14 0.316 0.537 0.870- 7 1.49
15 0.436 0.724 0.329- 8 1.50
16 0.667 0.686 0.254- 8 1.49
17 0.621 0.708 0.491- 8 1.50
18 0.261 0.630 0.549- 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)
0.455265990 0.268504230 0.489563150
0.534984460 0.495256390 0.367589590
0.302727110 0.352467950 0.698623640
0.308952800 0.619467830 0.633463830
0.323200340 0.239202170 0.581755930
0.583671040 0.350675310 0.429698560
0.254504570 0.504245030 0.738810230
0.566251870 0.657359750 0.360689890
0.341527060 0.108540910 0.648556950
0.206496790 0.239360100 0.489760250
0.643303900 0.269591210 0.319168950
0.683084070 0.376204120 0.538904690
0.105288460 0.506216380 0.742222800
0.316302680 0.537247830 0.869889780
0.435758080 0.724237420 0.328539780
0.666562050 0.685802130 0.254316290
0.621014540 0.708113360 0.490858300
0.261190370 0.630025960 0.548645030
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)
0.45526599 0.26850423 0.48956315
0.53498446 0.49525639 0.36758959
0.30272711 0.35246795 0.69862364
0.30895280 0.61946783 0.63346383
0.32320034 0.23920217 0.58175593
0.58367104 0.35067531 0.42969856
0.25450457 0.50424503 0.73881023
0.56625187 0.65735975 0.36068989
0.34152706 0.10854091 0.64855695
0.20649679 0.23936010 0.48976025
0.64330390 0.26959121 0.31916895
0.68308407 0.37620412 0.53890469
0.10528846 0.50621638 0.74222280
0.31630268 0.53724783 0.86988978
0.43575808 0.72423742 0.32853978
0.66656205 0.68580213 0.25431629
0.62101454 0.70811336 0.49085830
0.26119037 0.63002596 0.54864503
position of ions in cartesian coordinates (Angst):
4.55265990 2.68504230 4.89563150
5.34984460 4.95256390 3.67589590
3.02727110 3.52467950 6.98623640
3.08952800 6.19467830 6.33463830
3.23200340 2.39202170 5.81755930
5.83671040 3.50675310 4.29698560
2.54504570 5.04245030 7.38810230
5.66251870 6.57359750 3.60689890
3.41527060 1.08540910 6.48556950
2.06496790 2.39360100 4.89760250
6.43303900 2.69591210 3.19168950
6.83084070 3.76204120 5.38904690
1.05288460 5.06216380 7.42222800
3.16302680 5.37247830 8.69889780
4.35758080 7.24237420 3.28539780
6.66562050 6.85802130 2.54316290
6.21014540 7.08113360 4.90858300
2.61190370 6.30025960 5.48645030
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1347
Maximum index for augmentation-charges 4063 (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) : 0.3626086E+03 (-0.1432003E+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 = 838.11298520
-Hartree energ DENC = -2633.67298884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73694321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01185311
eigenvalues EBANDS = -274.30496229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.60864837 eV
energy without entropy = 362.59679527 energy(sigma->0) = 362.60469734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3630068E+03 (-0.3537069E+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 = 838.11298520
-Hartree energ DENC = -2633.67298884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73694321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00316743
eigenvalues EBANDS = -637.30311617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.39819119 eV
energy without entropy = -0.40135862 energy(sigma->0) = -0.39924700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9554105E+02 (-0.9523253E+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 = 838.11298520
-Hartree energ DENC = -2633.67298884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73694321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02365592
eigenvalues EBANDS = -732.86465697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.93924350 eV
energy without entropy = -95.96289942 energy(sigma->0) = -95.94712881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4311206E+01 (-0.4300253E+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 = 838.11298520
-Hartree energ DENC = -2633.67298884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73694321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02756993
eigenvalues EBANDS = -737.17977746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25044998 eV
energy without entropy = -100.27801991 energy(sigma->0) = -100.25963995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8433609E-01 (-0.8430754E-01)
number of electron 50.0000042 magnetization
augmentation part 2.6709479 magnetization
Broyden mixing:
rms(total) = 0.22179E+01 rms(broyden)= 0.22169E+01
rms(prec ) = 0.27298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2633.67298884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73694321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02734799
eigenvalues EBANDS = -737.26389161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33478607 eV
energy without entropy = -100.36213406 energy(sigma->0) = -100.34390206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8627752E+01 (-0.3118595E+01)
number of electron 50.0000041 magnetization
augmentation part 2.1068262 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2736.94843889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49779931
PAW double counting = 3099.91266482 -3038.32232703
entropy T*S EENTRO = 0.02659237
eigenvalues EBANDS = -630.62146082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70703384 eV
energy without entropy = -91.73362621 energy(sigma->0) = -91.71589796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8350964E+00 (-0.1780044E+00)
number of electron 50.0000041 magnetization
augmentation part 2.0219247 magnetization
Broyden mixing:
rms(total) = 0.48355E+00 rms(broyden)= 0.48348E+00
rms(prec ) = 0.59135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1319 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2763.04103326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.57893488
PAW double counting = 4710.96762231 -4649.48087003
entropy T*S EENTRO = 0.02585235
eigenvalues EBANDS = -605.67058006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87193742 eV
energy without entropy = -90.89778977 energy(sigma->0) = -90.88055487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3903356E+00 (-0.5599668E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0437249 magnetization
Broyden mixing:
rms(total) = 0.16865E+00 rms(broyden)= 0.16863E+00
rms(prec ) = 0.23145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.1921 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2778.37464025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83671936
PAW double counting = 5425.89712617 -5364.41408855
entropy T*S EENTRO = 0.02538975
eigenvalues EBANDS = -591.20024466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48160179 eV
energy without entropy = -90.50699154 energy(sigma->0) = -90.49006504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9102790E-01 (-0.1292217E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0472171 magnetization
Broyden mixing:
rms(total) = 0.43530E-01 rms(broyden)= 0.43508E-01
rms(prec ) = 0.88220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.3716 1.1077 1.1077 1.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2794.41163125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86434865
PAW double counting = 5725.44772393 -5664.01831265
entropy T*S EENTRO = 0.02509044
eigenvalues EBANDS = -576.04592941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39057389 eV
energy without entropy = -90.41566433 energy(sigma->0) = -90.39893737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.6605131E-02 (-0.4112789E-02)
number of electron 50.0000041 magnetization
augmentation part 2.0377074 magnetization
Broyden mixing:
rms(total) = 0.32033E-01 rms(broyden)= 0.32020E-01
rms(prec ) = 0.58067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.1774 2.1774 0.9115 1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2802.23687541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20147818
PAW double counting = 5760.35716602 -5698.94150950
entropy T*S EENTRO = 0.02504121
eigenvalues EBANDS = -568.53740565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38396876 eV
energy without entropy = -90.40900997 energy(sigma->0) = -90.39231583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4458234E-02 (-0.7159575E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0412393 magnetization
Broyden mixing:
rms(total) = 0.12260E-01 rms(broyden)= 0.12249E-01
rms(prec ) = 0.33710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.6239 2.1932 1.0295 1.0295 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2803.99200581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17769143
PAW double counting = 5710.75672022 -5649.30810157
entropy T*S EENTRO = 0.02510520
eigenvalues EBANDS = -566.79597287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38842700 eV
energy without entropy = -90.41353219 energy(sigma->0) = -90.39679540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2677088E-02 (-0.3012804E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0409990 magnetization
Broyden mixing:
rms(total) = 0.99041E-02 rms(broyden)= 0.99025E-02
rms(prec ) = 0.22688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
2.9459 2.6936 1.2407 1.2407 0.9907 1.0577 1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2806.72847995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26981384
PAW double counting = 5714.88944890 -5653.43586350
entropy T*S EENTRO = 0.02498292
eigenvalues EBANDS = -564.15914269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39110408 eV
energy without entropy = -90.41608700 energy(sigma->0) = -90.39943172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4968840E-02 (-0.2009894E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0425541 magnetization
Broyden mixing:
rms(total) = 0.88894E-02 rms(broyden)= 0.88872E-02
rms(prec ) = 0.14559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
3.4900 2.4223 2.4223 0.9397 1.1274 1.1274 1.0291 1.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2808.10176410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25583081
PAW double counting = 5692.17906535 -5630.71049834
entropy T*S EENTRO = 0.02487777
eigenvalues EBANDS = -562.79172082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39607292 eV
energy without entropy = -90.42095070 energy(sigma->0) = -90.40436551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3339361E-02 (-0.1381907E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0399087 magnetization
Broyden mixing:
rms(total) = 0.38440E-02 rms(broyden)= 0.38396E-02
rms(prec ) = 0.71100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7915
4.8592 2.6160 2.2983 1.1713 1.1161 1.1161 0.9035 1.0217 1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.52098342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30979793
PAW double counting = 5712.17724571 -5650.71479412
entropy T*S EENTRO = 0.02492522
eigenvalues EBANDS = -561.42374000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39941228 eV
energy without entropy = -90.42433750 energy(sigma->0) = -90.40772069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1663412E-02 (-0.2052331E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0401035 magnetization
Broyden mixing:
rms(total) = 0.26611E-02 rms(broyden)= 0.26609E-02
rms(prec ) = 0.46428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8222
5.3599 2.6831 2.3959 1.5214 0.9267 1.0691 1.0970 1.0970 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.59780114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29588563
PAW double counting = 5705.35573285 -5643.89129295
entropy T*S EENTRO = 0.02490178
eigenvalues EBANDS = -561.33663826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40107570 eV
energy without entropy = -90.42597747 energy(sigma->0) = -90.40937629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1613084E-02 (-0.2705425E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0409778 magnetization
Broyden mixing:
rms(total) = 0.13604E-02 rms(broyden)= 0.13589E-02
rms(prec ) = 0.23922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
6.3453 3.0106 2.5177 1.9520 1.0150 1.0150 0.9151 1.0467 1.0467 1.0902
1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.56526605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28595400
PAW double counting = 5702.95339361 -5641.48798460
entropy T*S EENTRO = 0.02487909
eigenvalues EBANDS = -561.36180123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40268878 eV
energy without entropy = -90.42756787 energy(sigma->0) = -90.41098181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4790967E-03 (-0.4370244E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0408949 magnetization
Broyden mixing:
rms(total) = 0.12371E-02 rms(broyden)= 0.12369E-02
rms(prec ) = 0.17596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
6.4230 3.0562 2.3661 2.3661 0.9172 1.0702 1.1802 1.1802 1.0380 1.0380
1.1278 1.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.58827109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28547834
PAW double counting = 5703.62875691 -5642.16403997
entropy T*S EENTRO = 0.02488972
eigenvalues EBANDS = -561.33811818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40316788 eV
energy without entropy = -90.42805760 energy(sigma->0) = -90.41146445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3427721E-03 (-0.6584654E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0406886 magnetization
Broyden mixing:
rms(total) = 0.72719E-03 rms(broyden)= 0.72643E-03
rms(prec ) = 0.10300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9905
7.0426 4.0053 2.5536 2.3184 1.6904 0.9321 0.9321 1.0900 1.0900 1.0530
1.0530 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.56415203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28361313
PAW double counting = 5704.15011542 -5642.68524830
entropy T*S EENTRO = 0.02489386
eigenvalues EBANDS = -561.36086913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40351065 eV
energy without entropy = -90.42840451 energy(sigma->0) = -90.41180860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8046873E-04 (-0.8195711E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0406424 magnetization
Broyden mixing:
rms(total) = 0.50581E-03 rms(broyden)= 0.50570E-03
rms(prec ) = 0.68405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
7.3007 4.2079 2.5911 2.5046 1.8471 1.1211 1.1211 1.1108 1.1108 0.9213
1.0204 1.0204 1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.55834315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28362966
PAW double counting = 5704.61267280 -5643.14795706
entropy T*S EENTRO = 0.02488481
eigenvalues EBANDS = -561.36661457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40359112 eV
energy without entropy = -90.42847593 energy(sigma->0) = -90.41188605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.5125937E-04 (-0.1165845E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0406432 magnetization
Broyden mixing:
rms(total) = 0.24353E-03 rms(broyden)= 0.24299E-03
rms(prec ) = 0.33175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0358
7.5649 4.6595 2.6598 2.6598 1.8152 1.8152 1.1282 1.1282 1.0375 1.0375
1.0978 1.0978 0.9181 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.55536349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28377228
PAW double counting = 5704.39047752 -5642.92564231
entropy T*S EENTRO = 0.02488078
eigenvalues EBANDS = -561.36990355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40364238 eV
energy without entropy = -90.42852315 energy(sigma->0) = -90.41193597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2627876E-04 (-0.4647892E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0406734 magnetization
Broyden mixing:
rms(total) = 0.21390E-03 rms(broyden)= 0.21383E-03
rms(prec ) = 0.27668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.6696 4.7473 2.6819 2.6819 2.3140 1.6936 1.1124 1.1124 1.0318 1.0318
1.0938 1.0938 0.9365 0.9365 1.0148 1.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.55025399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28355023
PAW double counting = 5704.00462040 -5642.53966933
entropy T*S EENTRO = 0.02488394
eigenvalues EBANDS = -561.37493630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40366866 eV
energy without entropy = -90.42855260 energy(sigma->0) = -90.41196330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4880539E-05 (-0.9779556E-07)
number of electron 50.0000041 magnetization
augmentation part 2.0406734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.11298520
-Hartree energ DENC = -2809.55449557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28383086
PAW double counting = 5704.08250949 -5642.61759097
entropy T*S EENTRO = 0.02488515
eigenvalues EBANDS = -561.37094890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40367354 eV
energy without entropy = -90.42855868 energy(sigma->0) = -90.41196859
--------------------------------------------------------------------------------------------------------
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 -79.7255 2 -79.6006 3 -79.6321 4 -79.6400 5 -93.1111
6 -93.1344 7 -92.9331 8 -92.7237 9 -39.7029 10 -39.6794
11 -39.5995 12 -39.6175 13 -39.4890 14 -39.5694 15 -39.6773
16 -39.6657 17 -39.5841 18 -43.8935
E-fermi : -5.7892 XC(G=0): -2.6768 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1921 2.00000
2 -23.9673 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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-16.773 20.582 0.033 0.020 -0.002 -0.042 -0.026 0.002
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-0.016 0.020 0.026 -10.267 0.068 -0.035 12.684 -0.091
0.001 -0.002 -0.049 0.068 -10.342 0.065 -0.091 12.784
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.067 -0.094 0.401 0.019 -0.026 0.074
------------------------ 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 -89.77377 860.97237 66.91228 60.31601 -125.85708 -593.46124
Hartree 680.39913 1325.73600 803.42517 25.04388 -64.59223 -442.72793
E(xc) -204.19878 -203.51648 -204.04698 0.10202 -0.16500 -0.20246
Local -1178.62534 -2748.59332 -1446.23892 -81.60552 182.16511 1032.23700
n-local 16.01079 16.18781 17.04535 -0.01870 -0.36613 0.40568
augment 7.85928 7.01572 6.91119 -0.12985 0.41450 -0.16872
Kinetic 757.17520 731.63657 744.66942 -3.73849 8.24949 3.55968
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6204384 -3.0282785 -3.7894441 -0.0306496 -0.1513447 -0.3579997
in kB -5.8005843 -4.8518392 -6.0713614 -0.0491060 -0.2424810 -0.5735790
external PRESSURE = -5.5745950 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
-----------------------------------------------------------------------------------------------
-.339E+02 0.149E+03 0.560E+02 0.345E+02 -.159E+03 -.625E+02 -.415E+00 0.108E+02 0.652E+01 -.960E-04 -.628E-03 -.111E-03
-.153E+02 -.418E+02 0.125E+03 -.351E+00 0.381E+02 -.136E+03 0.157E+02 0.344E+01 0.110E+02 0.178E-03 0.109E-03 0.193E-03
0.458E+02 0.820E+02 -.151E+03 -.402E+02 -.893E+02 0.166E+03 -.551E+01 0.713E+01 -.155E+02 -.633E-03 -.953E-04 -.473E-03
-.310E+01 -.179E+03 -.192E+02 0.331E+02 0.198E+03 0.333E+02 -.301E+02 -.186E+02 -.146E+02 0.169E-03 0.666E-03 0.471E-03
0.930E+02 0.145E+03 0.432E+01 -.955E+02 -.148E+03 -.482E+01 0.251E+01 0.286E+01 0.493E+00 -.189E-03 -.636E-03 -.366E-03
-.154E+03 0.664E+02 0.296E+02 0.158E+03 -.670E+02 -.296E+02 -.399E+01 0.752E+00 -.529E-01 0.295E-03 -.587E-03 0.155E-03
0.937E+02 -.473E+02 -.136E+03 -.959E+02 0.490E+02 0.138E+03 0.202E+01 -.162E+01 -.173E+01 -.127E-03 0.884E-03 -.934E-04
-.491E+02 -.141E+03 0.434E+02 0.501E+02 0.144E+03 -.433E+02 -.113E+01 -.308E+01 0.149E+00 0.437E-05 0.706E-03 0.559E-04
0.264E+01 0.458E+02 -.207E+02 -.222E+01 -.488E+02 0.222E+02 -.409E+00 0.287E+01 -.147E+01 -.686E-04 -.833E-04 -.565E-04
0.436E+02 0.162E+02 0.277E+02 -.462E+02 -.162E+02 -.297E+02 0.247E+01 0.869E-02 0.198E+01 -.221E-04 -.722E-04 0.742E-05
-.293E+02 0.287E+02 0.346E+02 0.305E+02 -.303E+02 -.368E+02 -.126E+01 0.170E+01 0.233E+01 0.414E-04 -.881E-04 0.402E-04
-.436E+02 0.136E+01 -.273E+02 0.456E+02 -.887E+00 0.295E+02 -.205E+01 -.526E+00 -.226E+01 0.497E-04 -.596E-04 -.225E-04
0.492E+02 -.581E+01 -.141E+02 -.523E+02 0.584E+01 0.142E+02 0.312E+01 -.466E-01 -.854E-01 -.949E-05 0.489E-04 0.899E-05
-.790E+01 -.140E+02 -.468E+02 0.921E+01 0.147E+02 0.495E+02 -.134E+01 -.713E+00 -.283E+01 -.458E-04 0.885E-04 -.303E-05
0.243E+02 -.297E+02 0.190E+02 -.268E+02 0.311E+02 -.196E+02 0.264E+01 -.135E+01 0.664E+00 0.268E-05 0.979E-04 0.368E-04
-.288E+02 -.187E+02 0.297E+02 0.309E+02 0.193E+02 -.320E+02 -.210E+01 -.602E+00 0.222E+01 -.228E-04 0.800E-04 0.227E-04
-.239E+02 -.270E+02 -.240E+02 0.249E+02 0.280E+02 0.266E+02 -.110E+01 -.104E+01 -.267E+01 -.530E-04 0.755E-04 -.369E-04
0.536E+02 -.304E+02 0.779E+02 -.571E+02 0.315E+02 -.846E+02 0.376E+01 -.107E+01 0.702E+01 0.165E-03 0.455E-04 0.338E-03
-----------------------------------------------------------------------------------------------
0.171E+02 -.928E+00 0.886E+01 0.711E-13 0.711E-13 -.284E-13 -.171E+02 0.928E+00 -.886E+01 -.362E-03 0.552E-03 0.167E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55266 2.68504 4.89563 0.173084 0.050518 -0.051426
5.34984 4.95256 3.67590 0.110063 -0.167703 0.065835
3.02727 3.52468 6.98624 0.082455 -0.151924 -0.101691
3.08953 6.19468 6.33464 -0.108235 0.085452 -0.441586
3.23200 2.39202 5.81756 0.047588 0.127527 -0.005091
5.83671 3.50675 4.29699 0.040406 0.136973 -0.067837
2.54505 5.04245 7.38810 -0.146927 0.093143 0.146915
5.66252 6.57360 3.60690 -0.170567 0.043336 0.170888
3.41527 1.08541 6.48557 0.005600 -0.096011 0.056953
2.06497 2.39360 4.89760 -0.114412 -0.008889 -0.015698
6.43304 2.69591 3.19169 -0.097108 0.047855 0.126781
6.83084 3.76204 5.38905 -0.091553 -0.051894 -0.055763
1.05288 5.06216 7.42223 0.016256 -0.022268 0.024112
3.16303 5.37248 8.69890 -0.025570 -0.001644 -0.072200
4.35758 7.24237 3.28540 0.178388 -0.000806 0.036818
6.66562 6.85802 2.54316 -0.008460 0.001059 -0.090399
6.21015 7.08113 4.90858 -0.088248 -0.061196 -0.099943
2.61190 6.30026 5.48645 0.197240 -0.023527 0.373332
-----------------------------------------------------------------------------------
total drift: -0.003702 0.000514 0.004182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4036735362 eV
energy without entropy= -90.4285586841 energy(sigma->0) = -90.41196859
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.235 2.969 0.005 4.208
3 1.236 2.976 0.005 4.217
4 1.246 2.940 0.010 4.196
5 0.671 0.960 0.312 1.942
6 0.667 0.950 0.306 1.923
7 0.675 0.962 0.301 1.939
8 0.687 0.972 0.200 1.859
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.152 0.005 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.687
User time (sec): 156.819
System time (sec): 0.868
Elapsed time (sec): 158.021
Maximum memory used (kb): 889372.
Average memory used (kb): N/A
Minor page faults: 173608
Major page faults: 0
Voluntary context switches: 3741