iterations/neb0_image07_iter119_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:01:50
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 0.470 0.226 0.491- 5 1.64 6 1.64
2 0.569 0.465 0.407- 8 1.63 6 1.64
3 0.322 0.353 0.679- 7 1.65 5 1.65
4 0.367 0.578 0.537- 7 1.65 8 1.65
5 0.331 0.222 0.578- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.604 0.310 0.447- 11 1.47 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.672- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.504 0.609 0.450- 16 1.50 17 1.50 2 1.63 4 1.65
9 0.329 0.099 0.662- 5 1.49
10 0.214 0.225 0.484- 5 1.50
11 0.657 0.245 0.326- 6 1.47
12 0.701 0.315 0.560- 6 1.49
13 0.152 0.542 0.664- 7 1.48
14 0.358 0.574 0.794- 7 1.49
15 0.348 0.835 0.438- 18 0.75
16 0.476 0.679 0.321- 8 1.50
17 0.597 0.691 0.534- 8 1.50
18 0.313 0.789 0.486- 15 0.75
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)
0.469963700 0.225786880 0.491081700
0.569372730 0.465060910 0.407142300
0.322262990 0.352752150 0.678926720
0.366542790 0.578370170 0.536666560
0.330782450 0.222246380 0.578300550
0.604336540 0.309956600 0.447381490
0.297446400 0.515229140 0.672038440
0.504067960 0.608578390 0.449986900
0.328884910 0.098991800 0.662110320
0.214198600 0.225340470 0.484432960
0.657118620 0.245367460 0.325917380
0.700887200 0.314781970 0.560123400
0.151940460 0.541849320 0.663903600
0.358126810 0.574258880 0.794051460
0.348274790 0.834543840 0.437869190
0.475905840 0.679014860 0.320928090
0.597120480 0.691240160 0.533779870
0.312852850 0.789148520 0.486417010
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)
0.46996370 0.22578688 0.49108170
0.56937273 0.46506091 0.40714230
0.32226299 0.35275215 0.67892672
0.36654279 0.57837017 0.53666656
0.33078245 0.22224638 0.57830055
0.60433654 0.30995660 0.44738149
0.29744640 0.51522914 0.67203844
0.50406796 0.60857839 0.44998690
0.32888491 0.09899180 0.66211032
0.21419860 0.22534047 0.48443296
0.65711862 0.24536746 0.32591738
0.70088720 0.31478197 0.56012340
0.15194046 0.54184932 0.66390360
0.35812681 0.57425888 0.79405146
0.34827479 0.83454384 0.43786919
0.47590584 0.67901486 0.32092809
0.59712048 0.69124016 0.53377987
0.31285285 0.78914852 0.48641701
position of ions in cartesian coordinates (Angst):
4.69963700 2.25786880 4.91081700
5.69372730 4.65060910 4.07142300
3.22262990 3.52752150 6.78926720
3.66542790 5.78370170 5.36666560
3.30782450 2.22246380 5.78300550
6.04336540 3.09956600 4.47381490
2.97446400 5.15229140 6.72038440
5.04067960 6.08578390 4.49986900
3.28884910 0.98991800 6.62110320
2.14198600 2.25340470 4.84432960
6.57118620 2.45367460 3.25917380
7.00887200 3.14781970 5.60123400
1.51940460 5.41849320 6.63903600
3.58126810 5.74258880 7.94051460
3.48274790 8.34543840 4.37869190
4.75905840 6.79014860 3.20928090
5.97120480 6.91240160 5.33779870
3.12852850 7.89148520 4.86417010
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3763513E+03 (-0.1427836E+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 = 1105.17736111
-Hartree energ DENC = -2896.09456743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26793159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00608042
eigenvalues EBANDS = -265.71813448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.35132835 eV
energy without entropy = 376.35740877 energy(sigma->0) = 376.35335516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3730365E+03 (-0.3605985E+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 = 1105.17736111
-Hartree energ DENC = -2896.09456743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26793159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00577262
eigenvalues EBANDS = -638.76651700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31479888 eV
energy without entropy = 3.30902626 energy(sigma->0) = 3.31287467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9968659E+02 (-0.9935378E+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 = 1105.17736111
-Hartree energ DENC = -2896.09456743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26793159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01532775
eigenvalues EBANDS = -738.46265730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37178630 eV
energy without entropy = -96.38711404 energy(sigma->0) = -96.37689554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4627836E+01 (-0.4616217E+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 = 1105.17736111
-Hartree energ DENC = -2896.09456743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26793159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01958951
eigenvalues EBANDS = -743.09475503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99962227 eV
energy without entropy = -101.01921178 energy(sigma->0) = -101.00615210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9349624E-01 (-0.9345690E-01)
number of electron 49.9999996 magnetization
augmentation part 2.6990045 magnetization
Broyden mixing:
rms(total) = 0.22663E+01 rms(broyden)= 0.22654E+01
rms(prec ) = 0.27680E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -2896.09456743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26793159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01925378
eigenvalues EBANDS = -743.18791554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09311851 eV
energy without entropy = -101.11237229 energy(sigma->0) = -101.09953644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8608910E+01 (-0.3068535E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1332637 magnetization
Broyden mixing:
rms(total) = 0.11868E+01 rms(broyden)= 0.11864E+01
rms(prec ) = 0.13187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -2997.86740277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04707220
PAW double counting = 3153.70146067 -3092.08872591
entropy T*S EENTRO = 0.02107312
eigenvalues EBANDS = -638.11019772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48420810 eV
energy without entropy = -92.50528122 energy(sigma->0) = -92.49123247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8580010E+00 (-0.1678979E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0452859 magnetization
Broyden mixing:
rms(total) = 0.48041E+00 rms(broyden)= 0.48034E+00
rms(prec ) = 0.58485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1165 1.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3024.55477500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21186393
PAW double counting = 4869.73070765 -4808.24731021
entropy T*S EENTRO = 0.01805014
eigenvalues EBANDS = -612.59725594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62620712 eV
energy without entropy = -91.64425727 energy(sigma->0) = -91.63222384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3782178E+00 (-0.5530050E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0646709 magnetization
Broyden mixing:
rms(total) = 0.16339E+00 rms(broyden)= 0.16338E+00
rms(prec ) = 0.22320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1887 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3040.19763749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49650609
PAW double counting = 5629.79818749 -5568.32367680
entropy T*S EENTRO = 0.01574921
eigenvalues EBANDS = -597.84963011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24798931 eV
energy without entropy = -91.26373852 energy(sigma->0) = -91.25323905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8359946E-01 (-0.1315960E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0667162 magnetization
Broyden mixing:
rms(total) = 0.42430E-01 rms(broyden)= 0.42409E-01
rms(prec ) = 0.86089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
2.4729 1.0962 1.0962 1.7207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3056.09488539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49485045
PAW double counting = 5930.66101037 -5869.24001149
entropy T*S EENTRO = 0.01557274
eigenvalues EBANDS = -582.81343883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16438985 eV
energy without entropy = -91.17996259 energy(sigma->0) = -91.16958076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9411633E-02 (-0.4751294E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0560921 magnetization
Broyden mixing:
rms(total) = 0.30894E-01 rms(broyden)= 0.30882E-01
rms(prec ) = 0.53409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.4914 2.4914 0.9503 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3066.46050381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90325891
PAW double counting = 5945.59219008 -5884.18608797
entropy T*S EENTRO = 0.01589653
eigenvalues EBANDS = -572.83224426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15497822 eV
energy without entropy = -91.17087474 energy(sigma->0) = -91.16027706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5111687E-02 (-0.1469286E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0641523 magnetization
Broyden mixing:
rms(total) = 0.16205E-01 rms(broyden)= 0.16196E-01
rms(prec ) = 0.30731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
2.8051 2.2028 1.7371 0.9307 1.1400 1.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3067.44612901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78799269
PAW double counting = 5853.26512208 -5791.80861523
entropy T*S EENTRO = 0.01583707
eigenvalues EBANDS = -571.78680982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16008990 eV
energy without entropy = -91.17592698 energy(sigma->0) = -91.16536893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2605928E-02 (-0.3019045E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0651579 magnetization
Broyden mixing:
rms(total) = 0.14474E-01 rms(broyden)= 0.14474E-01
rms(prec ) = 0.22405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7946
3.6506 2.6524 1.8868 0.9741 1.0908 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3070.23314468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87906228
PAW double counting = 5872.27789256 -5810.81812112
entropy T*S EENTRO = 0.01582866
eigenvalues EBANDS = -569.09672584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16269583 eV
energy without entropy = -91.17852449 energy(sigma->0) = -91.16797205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4062035E-02 (-0.3540043E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0600566 magnetization
Broyden mixing:
rms(total) = 0.63619E-02 rms(broyden)= 0.63532E-02
rms(prec ) = 0.10241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
4.2920 2.3984 2.3984 1.1794 1.0255 1.0255 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.25407319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92002618
PAW double counting = 5885.06681029 -5823.61392558
entropy T*S EENTRO = 0.01587382
eigenvalues EBANDS = -567.11398169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16675787 eV
energy without entropy = -91.18263168 energy(sigma->0) = -91.17204914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2363823E-02 (-0.4824525E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0600321 magnetization
Broyden mixing:
rms(total) = 0.54807E-02 rms(broyden)= 0.54801E-02
rms(prec ) = 0.77274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9731
5.6285 2.7322 2.4987 1.5577 0.9236 1.1076 1.1076 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.82356377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93269860
PAW double counting = 5891.48584349 -5830.03261014
entropy T*S EENTRO = 0.01588198
eigenvalues EBANDS = -566.55988415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16912169 eV
energy without entropy = -91.18500366 energy(sigma->0) = -91.17441568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2554341E-02 (-0.3774259E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0608803 magnetization
Broyden mixing:
rms(total) = 0.26489E-02 rms(broyden)= 0.26480E-02
rms(prec ) = 0.38178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9741
6.3045 2.7891 2.4024 1.9783 1.1112 1.1112 0.9382 0.9382 1.0842 1.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.96286764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92577449
PAW double counting = 5885.58498138 -5824.13196263
entropy T*S EENTRO = 0.01589627
eigenvalues EBANDS = -566.41601021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17167603 eV
energy without entropy = -91.18757230 energy(sigma->0) = -91.17697479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8200166E-03 (-0.2049812E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0620885 magnetization
Broyden mixing:
rms(total) = 0.23191E-02 rms(broyden)= 0.23177E-02
rms(prec ) = 0.30879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0344
6.6376 3.1927 2.5639 1.9989 1.1751 1.1751 1.4270 1.1676 1.1676 0.9364
0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.76023258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91058329
PAW double counting = 5878.87172032 -5817.41611803
entropy T*S EENTRO = 0.01587355
eigenvalues EBANDS = -566.60683490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17249605 eV
energy without entropy = -91.18836960 energy(sigma->0) = -91.17778723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.5811796E-03 (-0.8450234E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0617163 magnetization
Broyden mixing:
rms(total) = 0.10566E-02 rms(broyden)= 0.10559E-02
rms(prec ) = 0.13959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0458
7.0963 3.6342 2.6101 2.2968 1.7813 1.1077 1.1077 1.0978 1.0978 0.9077
0.9058 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.78274554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91162349
PAW double counting = 5882.03583189 -5820.58104396
entropy T*S EENTRO = 0.01585518
eigenvalues EBANDS = -566.58511058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17307723 eV
energy without entropy = -91.18893240 energy(sigma->0) = -91.17836229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1485373E-03 (-0.1637929E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0615728 magnetization
Broyden mixing:
rms(total) = 0.66935E-03 rms(broyden)= 0.66925E-03
rms(prec ) = 0.87570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0485
7.4507 3.9227 2.6095 2.3607 1.7903 1.1384 1.1384 1.1255 1.1255 1.0582
1.0582 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.77504060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91163638
PAW double counting = 5882.39380337 -5820.93925844
entropy T*S EENTRO = 0.01586271
eigenvalues EBANDS = -566.59274149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17322576 eV
energy without entropy = -91.18908847 energy(sigma->0) = -91.17851333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5499451E-04 (-0.1162213E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0614334 magnetization
Broyden mixing:
rms(total) = 0.24304E-03 rms(broyden)= 0.24231E-03
rms(prec ) = 0.35873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0440
7.6469 4.2029 2.6059 2.6059 1.6248 1.6248 1.1382 1.1382 1.1405 1.1405
0.9271 0.9271 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.77650257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91196070
PAW double counting = 5882.26084052 -5820.80645587
entropy T*S EENTRO = 0.01587481
eigenvalues EBANDS = -566.59151065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17328076 eV
energy without entropy = -91.18915557 energy(sigma->0) = -91.17857236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4589124E-04 (-0.5142331E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0614564 magnetization
Broyden mixing:
rms(total) = 0.27404E-03 rms(broyden)= 0.27400E-03
rms(prec ) = 0.35569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0486
7.8302 4.6433 2.6221 2.6221 1.8920 1.8920 1.1006 1.1006 1.1054 1.1054
1.0583 1.0583 0.9438 0.9438 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.76163156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91127794
PAW double counting = 5882.24144800 -5820.78694095
entropy T*S EENTRO = 0.01587433
eigenvalues EBANDS = -566.60586671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17332665 eV
energy without entropy = -91.18920098 energy(sigma->0) = -91.17861809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1399691E-04 (-0.1703565E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0614443 magnetization
Broyden mixing:
rms(total) = 0.16349E-03 rms(broyden)= 0.16348E-03
rms(prec ) = 0.20669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0667
7.9163 4.9073 2.7878 2.6850 2.0679 1.9290 1.1789 1.1789 1.1792 1.1792
1.1431 1.1431 0.9640 0.9640 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.77141869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91192475
PAW double counting = 5882.65693809 -5821.20251242
entropy T*S EENTRO = 0.01587138
eigenvalues EBANDS = -566.59665606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17334065 eV
energy without entropy = -91.18921203 energy(sigma->0) = -91.17863111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.6540003E-05 (-0.2275527E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0614443 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.17736111
-Hartree energ DENC = -3072.77849227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91232919
PAW double counting = 5882.76030417 -5821.30596434
entropy T*S EENTRO = 0.01586750
eigenvalues EBANDS = -566.58990373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17334719 eV
energy without entropy = -91.18921468 energy(sigma->0) = -91.17863635
--------------------------------------------------------------------------------------------------------
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 -79.7101 2 -79.6856 3 -79.6949 4 -79.7332 5 -93.1567
6 -93.1179 7 -93.1596 8 -93.1812 9 -39.6768 10 -39.6137
11 -39.7145 12 -39.6984 13 -39.7210 14 -39.7361 15 -40.3735
16 -39.6003 17 -39.6685 18 -40.4666
E-fermi : -5.7370 XC(G=0): -2.5810 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3273 2.00000
2 -23.8044 2.00000
3 -23.7761 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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0.003 -0.003 -0.040 0.061 -10.352 0.053 -0.082 12.799
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total augmentation occupancy for first ion, spin component: 1
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0.134 0.125 2.262 -0.028 0.077 0.278 -0.018 0.054
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-0.004 -0.002 0.054 -0.084 0.416 0.015 -0.023 0.078
------------------------ 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 135.65638 1235.47146 -265.95257 -56.68532 -80.26871 -732.64931
Hartree 836.47518 1682.85340 553.43363 -49.67073 -54.12606 -476.59227
E(xc) -204.60577 -204.01111 -204.86017 -0.02158 -0.15639 -0.66287
Local -1550.46115 -3477.81461 -875.54211 108.04596 129.77409 1184.40537
n-local 14.24930 14.79403 15.20262 0.27897 0.75390 0.72159
augment 7.67318 6.93642 7.89737 -0.09748 0.06825 0.75686
Kinetic 750.66799 732.54261 758.74501 -3.31940 4.17703 24.02670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8118360 -1.6947463 -3.5431649 -1.4695833 0.2221117 0.0060727
in kB -4.5050598 -2.7152840 -5.6767786 -2.3545330 0.3558623 0.0097296
external PRESSURE = -4.2990408 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.187E+03 0.651E+02 0.354E+02 -.203E+03 -.740E+02 -.109E+01 0.157E+02 0.888E+01 -.290E-05 -.529E-03 -.204E-03
-.140E+03 -.454E+02 0.154E+03 0.146E+03 0.471E+02 -.171E+03 -.571E+01 -.180E+01 0.171E+02 0.105E-04 0.166E-03 -.310E-03
0.768E+02 0.656E+02 -.198E+03 -.736E+02 -.721E+02 0.219E+03 -.323E+01 0.640E+01 -.206E+02 -.107E-03 0.305E-04 -.467E-04
0.100E+03 -.137E+03 0.232E+02 -.113E+03 0.144E+03 -.328E+02 0.130E+02 -.609E+01 0.964E+01 -.331E-03 0.387E-03 -.244E-03
0.115E+03 0.144E+03 -.117E+02 -.118E+03 -.146E+03 0.115E+02 0.258E+01 0.204E+01 0.212E+00 0.527E-03 -.204E-03 -.467E-03
-.167E+03 0.819E+02 0.363E+02 0.170E+03 -.827E+02 -.366E+02 -.351E+01 0.897E+00 0.314E+00 -.613E-03 -.872E-04 0.186E-04
0.104E+03 -.915E+02 -.135E+03 -.106E+03 0.930E+02 0.137E+03 0.189E+01 -.151E+01 -.245E+01 0.248E-03 0.560E-03 -.620E-03
-.721E+02 -.159E+03 0.590E+02 0.742E+02 0.161E+03 -.602E+02 -.220E+01 -.219E+01 0.116E+01 -.625E-03 -.373E-03 0.270E-03
0.103E+02 0.420E+02 -.278E+02 -.103E+02 -.445E+02 0.295E+02 0.496E-01 0.263E+01 -.179E+01 0.353E-05 -.539E-04 -.222E-05
0.453E+02 0.154E+02 0.272E+02 -.476E+02 -.154E+02 -.291E+02 0.243E+01 -.552E-01 0.195E+01 0.427E-05 -.115E-04 -.149E-04
-.297E+02 0.256E+02 0.405E+02 0.310E+02 -.271E+02 -.433E+02 -.115E+01 0.143E+01 0.272E+01 -.125E-04 -.297E-04 -.367E-04
-.453E+02 0.829E+01 -.294E+02 0.475E+02 -.829E+01 0.319E+02 -.207E+01 -.130E+00 -.241E+01 0.165E-04 -.329E-05 0.343E-04
0.513E+02 -.158E+02 -.108E+02 -.546E+02 0.164E+02 0.106E+02 0.316E+01 -.567E+00 0.175E+00 -.762E-05 0.176E-04 0.731E-05
-.725E+01 -.246E+02 -.486E+02 0.858E+01 0.259E+02 0.512E+02 -.130E+01 -.126E+01 -.264E+01 0.725E-05 0.427E-04 0.303E-04
0.803E+00 -.288E+02 0.224E+02 0.139E+01 0.321E+02 -.256E+02 -.232E+01 -.304E+01 0.326E+01 0.453E-05 -.193E-04 0.479E-04
0.732E+00 -.301E+02 0.450E+02 -.138E+01 0.315E+02 -.475E+02 0.555E+00 -.147E+01 0.273E+01 -.139E-04 0.129E-04 -.157E-04
-.365E+02 -.351E+02 -.186E+02 0.383E+02 0.367E+02 0.202E+02 -.191E+01 -.174E+01 -.171E+01 -.318E-04 0.195E-04 0.123E-04
0.257E+02 -.147E+02 -.620E+01 -.281E+02 0.119E+02 0.938E+01 0.243E+01 0.306E+01 -.325E+01 0.407E-04 -.441E-04 0.318E-04
-----------------------------------------------------------------------------------------------
-.164E+01 -.123E+02 -.133E+02 -.639E-13 -.391E-13 -.497E-13 0.164E+01 0.123E+02 0.133E+02 -.882E-03 -.119E-03 -.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69964 2.25787 4.91082 0.016204 0.019772 0.044750
5.69373 4.65061 4.07142 0.166039 -0.091906 -0.003612
3.22263 3.52752 6.78927 0.031502 -0.112205 -0.011608
3.66543 5.78370 5.36667 0.096943 -0.047752 0.006638
3.30782 2.22246 5.78301 -0.118473 -0.018017 0.021357
6.04337 3.09957 4.47381 -0.141903 0.051490 -0.012164
2.97446 5.15229 6.72038 0.050874 -0.033243 -0.091500
5.04068 6.08578 4.49987 -0.106334 0.165228 -0.093125
3.28885 0.98992 6.62110 0.049901 0.100881 -0.040070
2.14199 2.25340 4.84433 0.126337 -0.010177 0.030319
6.57119 2.45367 3.25917 0.145676 -0.123141 -0.095379
7.00887 3.14782 5.60123 0.062957 -0.129296 0.073848
1.51940 5.41849 6.63904 -0.091052 0.056923 -0.019237
3.58127 5.74259 7.94051 0.037013 0.028920 0.015626
3.48275 8.34544 4.37869 -0.134274 0.198784 0.045227
4.75906 6.79015 3.20928 -0.095080 -0.141720 0.250483
5.97120 6.91240 5.33780 -0.060699 -0.190714 -0.048272
3.12853 7.89149 4.86417 -0.035631 0.276174 -0.073281
-----------------------------------------------------------------------------------
total drift: 0.003864 -0.004876 -0.005808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1733471861 eV
energy without entropy= -91.1892146814 energy(sigma->0) = -91.17863635
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.236 2.981 0.005 4.221
3 1.238 2.967 0.005 4.211
4 1.235 2.974 0.005 4.214
5 0.671 0.952 0.302 1.925
6 0.673 0.960 0.309 1.942
7 0.673 0.958 0.306 1.937
8 0.671 0.949 0.304 1.924
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.187
User time (sec): 156.311
System time (sec): 0.876
Elapsed time (sec): 157.556
Maximum memory used (kb): 891240.
Average memory used (kb): N/A
Minor page faults: 167815
Major page faults: 0
Voluntary context switches: 4313