iterations/neb0_image09_iter113_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 01:45:00
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 0.472 0.214 0.494- 5 1.64 6 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.676- 7 1.65 5 1.65
4 0.370 0.583 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.679- 5 1.49
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.882 0.415- 18 0.76
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.304 0.852 0.482- 15 0.76
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)
0.471904100 0.214457550 0.494209560
0.561495770 0.452132950 0.401155820
0.327241300 0.353402010 0.676165970
0.369841390 0.582552060 0.539809810
0.335354140 0.216240590 0.585543270
0.603479020 0.299463650 0.444652910
0.297076860 0.515036380 0.670319990
0.507771580 0.598940380 0.451045900
0.338980090 0.101046750 0.679253590
0.218003190 0.210462100 0.493960080
0.658921540 0.231705020 0.324965010
0.702113750 0.306999360 0.556133730
0.150882020 0.538320330 0.657004740
0.351433240 0.574789830 0.795162000
0.322967580 0.882449720 0.414749140
0.476296030 0.678101790 0.329982100
0.611972910 0.664242010 0.535191800
0.304351660 0.852175500 0.481752540
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)
0.47190410 0.21445755 0.49420956
0.56149577 0.45213295 0.40115582
0.32724130 0.35340201 0.67616597
0.36984139 0.58255206 0.53980981
0.33535414 0.21624059 0.58554327
0.60347902 0.29946365 0.44465291
0.29707686 0.51503638 0.67031999
0.50777158 0.59894038 0.45104590
0.33898009 0.10104675 0.67925359
0.21800319 0.21046210 0.49396008
0.65892154 0.23170502 0.32496501
0.70211375 0.30699936 0.55613373
0.15088202 0.53832033 0.65700474
0.35143324 0.57478983 0.79516200
0.32296758 0.88244972 0.41474914
0.47629603 0.67810179 0.32998210
0.61197291 0.66424201 0.53519180
0.30435166 0.85217550 0.48175254
position of ions in cartesian coordinates (Angst):
4.71904100 2.14457550 4.94209560
5.61495770 4.52132950 4.01155820
3.27241300 3.53402010 6.76165970
3.69841390 5.82552060 5.39809810
3.35354140 2.16240590 5.85543270
6.03479020 2.99463650 4.44652910
2.97076860 5.15036380 6.70319990
5.07771580 5.98940380 4.51045900
3.38980090 1.01046750 6.79253590
2.18003190 2.10462100 4.93960080
6.58921540 2.31705020 3.24965010
7.02113750 3.06999360 5.56133730
1.50882020 5.38320330 6.57004740
3.51433240 5.74789830 7.95162000
3.22967580 8.82449720 4.14749140
4.76296030 6.78101790 3.29982100
6.11972910 6.64242010 5.35191800
3.04351660 8.52175500 4.81752540
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4066 (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) : 0.3747405E+03 (-0.1428126E+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 = 1078.69661827
-Hartree energ DENC = -2869.93678272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09051625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01869220
eigenvalues EBANDS = -266.85332843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.74053356 eV
energy without entropy = 374.72184136 energy(sigma->0) = 374.73430282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722300E+03 (-0.3598885E+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 = 1078.69661827
-Hartree energ DENC = -2869.93678272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09051625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00386701
eigenvalues EBANDS = -639.06851251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51052429 eV
energy without entropy = 2.50665728 energy(sigma->0) = 2.50923529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9921083E+02 (-0.9887536E+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 = 1078.69661827
-Hartree energ DENC = -2869.93678272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09051625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01448587
eigenvalues EBANDS = -738.28996248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70030682 eV
energy without entropy = -96.71479269 energy(sigma->0) = -96.70513545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4537839E+01 (-0.4528382E+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 = 1078.69661827
-Hartree energ DENC = -2869.93678272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09051625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01873791
eigenvalues EBANDS = -742.83205314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23814544 eV
energy without entropy = -101.25688335 energy(sigma->0) = -101.24439141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8934910E-01 (-0.8931080E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6996299 magnetization
Broyden mixing:
rms(total) = 0.22704E+01 rms(broyden)= 0.22695E+01
rms(prec ) = 0.27733E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -2869.93678272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09051625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01839950
eigenvalues EBANDS = -742.92106383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32749455 eV
energy without entropy = -101.34589404 energy(sigma->0) = -101.33362771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8658546E+01 (-0.3087750E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1320042 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -2971.98123559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92031344
PAW double counting = 3159.04705990 -3097.44028967
entropy T*S EENTRO = 0.01745187
eigenvalues EBANDS = -637.56401762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66894820 eV
energy without entropy = -92.68640007 energy(sigma->0) = -92.67476549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8663616E+00 (-0.1710949E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0453960 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47966E+00
rms(prec ) = 0.58370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1138 1.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -2998.47694240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10119871
PAW double counting = 4882.49963688 -4821.02026097
entropy T*S EENTRO = 0.01548045
eigenvalues EBANDS = -612.25346875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80258662 eV
energy without entropy = -91.81806707 energy(sigma->0) = -91.80774677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763125E+00 (-0.5423989E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0644148 magnetization
Broyden mixing:
rms(total) = 0.16339E+00 rms(broyden)= 0.16338E+00
rms(prec ) = 0.22282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1953 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3014.14073972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40026962
PAW double counting = 5652.95572013 -5591.48759188
entropy T*S EENTRO = 0.01426083
eigenvalues EBANDS = -597.49996257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42627413 eV
energy without entropy = -91.44053496 energy(sigma->0) = -91.43102774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8278126E-01 (-0.1313196E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0666229 magnetization
Broyden mixing:
rms(total) = 0.42348E-01 rms(broyden)= 0.42327E-01
rms(prec ) = 0.85881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
2.4420 1.0967 1.0967 1.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3029.99914876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40556656
PAW double counting = 5956.18677712 -5894.77194509
entropy T*S EENTRO = 0.01424534
eigenvalues EBANDS = -582.51075750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34349287 eV
energy without entropy = -91.35773821 energy(sigma->0) = -91.34824132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8858980E-02 (-0.4559454E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0559796 magnetization
Broyden mixing:
rms(total) = 0.30331E-01 rms(broyden)= 0.30319E-01
rms(prec ) = 0.53445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
2.4871 2.4871 0.9536 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3039.99195654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79571894
PAW double counting = 5968.88332948 -5907.48337633
entropy T*S EENTRO = 0.01458967
eigenvalues EBANDS = -572.88470858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33463389 eV
energy without entropy = -91.34922356 energy(sigma->0) = -91.33949712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4487601E-02 (-0.1302967E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0633976 magnetization
Broyden mixing:
rms(total) = 0.14419E-01 rms(broyden)= 0.14411E-01
rms(prec ) = 0.30039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6645
2.8142 1.9487 1.9487 0.9533 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3041.19370709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69905743
PAW double counting = 5886.66245703 -5825.21426903
entropy T*S EENTRO = 0.01451975
eigenvalues EBANDS = -571.63894904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33912149 eV
energy without entropy = -91.35364124 energy(sigma->0) = -91.34396141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2930239E-02 (-0.2976429E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0635529 magnetization
Broyden mixing:
rms(total) = 0.10965E-01 rms(broyden)= 0.10964E-01
rms(prec ) = 0.19234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7777
3.6122 2.5517 1.9939 0.9880 1.0059 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3044.28974109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80234085
PAW double counting = 5905.06334737 -5843.61320705
entropy T*S EENTRO = 0.01448778
eigenvalues EBANDS = -568.65104907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34205173 eV
energy without entropy = -91.35653952 energy(sigma->0) = -91.34688099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3772719E-02 (-0.1385582E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0612552 magnetization
Broyden mixing:
rms(total) = 0.44659E-02 rms(broyden)= 0.44629E-02
rms(prec ) = 0.89596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
4.3836 2.5450 2.1910 1.5148 0.9541 1.0423 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3045.85404562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81508817
PAW double counting = 5904.90749757 -5843.45805844
entropy T*S EENTRO = 0.01453240
eigenvalues EBANDS = -567.10260800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34582445 eV
energy without entropy = -91.36035685 energy(sigma->0) = -91.35066858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3549036E-02 (-0.7121428E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0607030 magnetization
Broyden mixing:
rms(total) = 0.36667E-02 rms(broyden)= 0.36643E-02
rms(prec ) = 0.57656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8982
5.4132 2.6469 2.3333 1.5020 0.9143 1.0727 1.0727 1.0642 1.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.51988346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82334893
PAW double counting = 5912.22462168 -5850.77655976
entropy T*S EENTRO = 0.01456642
eigenvalues EBANDS = -566.44723675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34937349 eV
energy without entropy = -91.36393990 energy(sigma->0) = -91.35422896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1170590E-02 (-0.1248792E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0602948 magnetization
Broyden mixing:
rms(total) = 0.35131E-02 rms(broyden)= 0.35128E-02
rms(prec ) = 0.49592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9847
6.1774 2.7959 2.3474 1.9185 1.2305 1.2305 0.9488 0.9488 1.1246 1.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.69879351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82784600
PAW double counting = 5913.35496985 -5851.90826961
entropy T*S EENTRO = 0.01454868
eigenvalues EBANDS = -566.27261494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35054408 eV
energy without entropy = -91.36509276 energy(sigma->0) = -91.35539364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1483306E-02 (-0.4219298E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0615181 magnetization
Broyden mixing:
rms(total) = 0.22779E-02 rms(broyden)= 0.22750E-02
rms(prec ) = 0.31083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0229
6.9023 3.2465 2.5550 1.9557 1.1572 1.1572 1.2424 0.9555 0.9555 1.0626
1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.53657948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81291988
PAW double counting = 5906.03343722 -5844.58397687
entropy T*S EENTRO = 0.01451605
eigenvalues EBANDS = -566.42411364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35202738 eV
energy without entropy = -91.36654343 energy(sigma->0) = -91.35686607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3039072E-03 (-0.8169469E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0614576 magnetization
Broyden mixing:
rms(total) = 0.12156E-02 rms(broyden)= 0.12150E-02
rms(prec ) = 0.16146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.0139 3.3551 2.5745 2.1230 1.4395 1.0556 1.0556 1.1354 1.1354 0.9065
0.9065 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.55625722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81355003
PAW double counting = 5907.51917724 -5846.07040726
entropy T*S EENTRO = 0.01453645
eigenvalues EBANDS = -566.40469999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35233129 eV
energy without entropy = -91.36686774 energy(sigma->0) = -91.35717677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2265807E-03 (-0.3788994E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0614835 magnetization
Broyden mixing:
rms(total) = 0.11447E-02 rms(broyden)= 0.11444E-02
rms(prec ) = 0.14244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
7.2377 4.0117 2.5564 2.4862 1.7825 1.1548 1.1548 1.0808 1.0808 0.9093
0.9093 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.50841395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81105895
PAW double counting = 5906.49467182 -5845.04555029
entropy T*S EENTRO = 0.01453794
eigenvalues EBANDS = -566.45063180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35255787 eV
energy without entropy = -91.36709581 energy(sigma->0) = -91.35740385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1117862E-03 (-0.1402969E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0612833 magnetization
Broyden mixing:
rms(total) = 0.51215E-03 rms(broyden)= 0.51196E-03
rms(prec ) = 0.65994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
7.5938 4.3132 2.7376 2.4144 1.8723 0.9897 0.9897 1.1395 1.1395 0.9439
0.9970 0.9970 1.0687 1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.51868843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81220944
PAW double counting = 5907.55235060 -5846.10369944
entropy T*S EENTRO = 0.01453902
eigenvalues EBANDS = -566.44115032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35266966 eV
energy without entropy = -91.36720868 energy(sigma->0) = -91.35751600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3251242E-04 (-0.8493427E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0611465 magnetization
Broyden mixing:
rms(total) = 0.18736E-03 rms(broyden)= 0.18681E-03
rms(prec ) = 0.26765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0211
7.7438 4.5559 2.6894 2.6894 1.7525 1.7525 0.9765 0.9765 1.1402 1.1402
1.1075 1.1075 0.9343 0.9343 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.52892713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81307061
PAW double counting = 5907.95486730 -5846.50635531
entropy T*S EENTRO = 0.01453504
eigenvalues EBANDS = -566.43166214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35270217 eV
energy without entropy = -91.36723721 energy(sigma->0) = -91.35754718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.2218607E-04 (-0.3906462E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0611599 magnetization
Broyden mixing:
rms(total) = 0.22229E-03 rms(broyden)= 0.22223E-03
rms(prec ) = 0.28077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0224
7.8988 4.7941 2.7599 2.7599 2.0620 1.7802 1.0032 1.0032 1.1755 1.1755
1.0834 1.0834 0.9273 0.9061 0.9731 0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.52263625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81271481
PAW double counting = 5907.93182013 -5846.48321312
entropy T*S EENTRO = 0.01453420
eigenvalues EBANDS = -566.43771359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35272436 eV
energy without entropy = -91.36725856 energy(sigma->0) = -91.35756909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4834650E-05 (-0.8517556E-07)
number of electron 50.0000037 magnetization
augmentation part 2.0611599 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69661827
-Hartree energ DENC = -3046.52435783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81282199
PAW double counting = 5907.94915057 -5846.50053034
entropy T*S EENTRO = 0.01453497
eigenvalues EBANDS = -566.43611801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35272919 eV
energy without entropy = -91.36726416 energy(sigma->0) = -91.35757418
--------------------------------------------------------------------------------------------------------
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 -79.6832 2 -79.7109 3 -79.7162 4 -79.7306 5 -93.1348
6 -93.1290 7 -93.1464 8 -93.1482 9 -39.6826 10 -39.6499
11 -39.6989 12 -39.6433 13 -39.6934 14 -39.6879 15 -40.3539
16 -39.7102 17 -39.6744 18 -40.3632
E-fermi : -5.7270 XC(G=0): -2.5966 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3227 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.566 0.052 0.026 -0.003 -0.066 -0.033 0.004
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-0.020 0.026 0.013 -10.254 0.065 -0.018 12.666 -0.087
0.002 -0.003 -0.037 0.065 -10.342 0.049 -0.087 12.784
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0.026 -0.033 -0.018 12.666 -0.087 0.024 -15.566 0.117
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.144 0.069 -0.009 0.058 0.028 -0.004
0.575 0.140 0.134 0.066 -0.008 0.027 0.013 -0.002
0.144 0.134 2.264 -0.029 0.073 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 84.11192 1246.64176 -252.05919 -68.75646 -59.07278 -732.02769
Hartree 793.25391 1696.43325 556.83403 -52.01537 -38.73204 -473.71308
E(xc) -204.61998 -204.04301 -204.70861 -0.03389 -0.10204 -0.64692
Local -1458.01395 -3503.20087 -889.99833 120.28278 93.96602 1180.80780
n-local 15.16485 14.56918 15.00809 -0.05634 0.26524 0.74860
augment 7.63381 6.97380 7.89091 0.03223 0.06503 0.79054
Kinetic 751.94283 732.69014 756.37060 0.31862 3.59905 24.03111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9935591 -2.4027046 -3.1294452 -0.2284145 -0.0115291 -0.0096392
in kB -4.7962125 -3.8495589 -5.0139262 -0.3659605 -0.0184717 -0.0154437
external PRESSURE = -4.5532325 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.188E+03 0.588E+02 0.361E+02 -.205E+03 -.671E+02 -.915E+00 0.168E+02 0.833E+01 0.457E-04 0.210E-03 0.218E-03
-.119E+03 -.415E+02 0.168E+03 0.122E+03 0.425E+02 -.186E+03 -.218E+01 -.101E+01 0.186E+02 0.188E-03 0.251E-03 -.479E-03
0.736E+02 0.552E+02 -.191E+03 -.693E+02 -.601E+02 0.210E+03 -.433E+01 0.491E+01 -.189E+02 -.709E-04 -.534E-04 0.594E-03
0.937E+02 -.157E+03 0.198E+02 -.106E+03 0.167E+03 -.285E+02 0.126E+02 -.994E+01 0.863E+01 -.878E-04 0.205E-03 0.113E-04
0.113E+03 0.141E+03 -.239E+02 -.116E+03 -.143E+03 0.239E+02 0.256E+01 0.217E+01 0.252E-02 -.602E-03 0.367E-03 0.743E-03
-.168E+03 0.782E+02 0.407E+02 0.172E+03 -.792E+02 -.406E+02 -.333E+01 0.934E+00 -.120E+00 0.447E-03 0.743E-03 -.322E-03
0.111E+03 -.895E+02 -.131E+03 -.112E+03 0.911E+02 0.133E+03 0.170E+01 -.171E+01 -.207E+01 0.190E-03 -.303E-03 -.359E-04
-.790E+02 -.154E+03 0.578E+02 0.809E+02 0.157E+03 -.585E+02 -.199E+01 -.289E+01 0.774E+00 -.877E-04 -.305E-03 -.313E-04
0.834E+01 0.404E+02 -.322E+02 -.825E+01 -.429E+02 0.342E+02 -.803E-01 0.248E+01 -.203E+01 -.570E-04 -.400E-04 0.695E-04
0.458E+02 0.165E+02 0.253E+02 -.483E+02 -.167E+02 -.272E+02 0.248E+01 0.130E+00 0.195E+01 -.720E-04 0.521E-05 0.318E-04
-.299E+02 0.256E+02 0.394E+02 0.311E+02 -.270E+02 -.420E+02 -.120E+01 0.147E+01 0.261E+01 0.562E-04 0.735E-05 -.779E-04
-.459E+02 0.723E+01 -.283E+02 0.480E+02 -.710E+01 0.307E+02 -.209E+01 -.157E+00 -.235E+01 0.680E-04 0.460E-04 0.386E-04
0.514E+02 -.148E+02 -.869E+01 -.545E+02 0.153E+02 0.839E+01 0.314E+01 -.500E+00 0.287E+00 -.189E-04 -.145E-04 0.431E-04
-.509E+01 -.247E+02 -.485E+02 0.626E+01 0.260E+02 0.512E+02 -.116E+01 -.128E+01 -.268E+01 0.881E-05 0.999E-05 0.395E-04
0.469E+01 -.127E+02 0.279E+02 -.355E+01 0.146E+02 -.321E+02 -.121E+01 -.196E+01 0.438E+01 0.242E-04 -.203E-04 0.403E-04
0.112E+01 -.323E+02 0.428E+02 -.183E+01 0.340E+02 -.455E+02 0.693E+00 -.173E+01 0.266E+01 0.140E-04 0.202E-04 -.347E-04
-.398E+02 -.321E+02 -.192E+02 0.420E+02 0.335E+02 0.209E+02 -.220E+01 -.139E+01 -.177E+01 -.122E-04 0.310E-05 0.601E-05
0.167E+02 -.263E+01 -.122E+02 -.179E+02 0.753E+00 0.163E+02 0.123E+01 0.200E+01 -.436E+01 0.411E-04 0.684E-05 -.665E-06
-----------------------------------------------------------------------------------------------
-.375E+01 -.838E+01 -.140E+02 0.320E-13 -.432E-13 -.163E-12 0.371E+01 0.835E+01 0.140E+02 0.751E-04 0.114E-02 0.855E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71904 2.14458 4.94210 0.016611 -0.015340 0.009553
5.61496 4.52133 4.01156 0.026140 -0.000025 -0.047240
3.27241 3.53402 6.76166 0.002901 0.010492 0.035392
3.69841 5.82552 5.39810 0.110812 0.077052 -0.129911
3.35354 2.16241 5.85543 -0.011249 -0.020508 -0.004105
6.03479 2.99464 4.44653 -0.024077 -0.031856 0.017277
2.97077 5.15036 6.70320 -0.032866 -0.046988 0.058771
5.07772 5.98940 4.51046 -0.093203 -0.016144 0.088852
3.38980 1.01047 6.79254 0.010457 0.006462 -0.012561
2.18003 2.10462 4.93960 0.001815 -0.019451 0.000270
6.58922 2.31705 3.24965 0.006062 -0.013674 -0.003921
7.02114 3.06999 5.56134 0.017069 -0.023815 0.006485
1.50882 5.38320 6.57005 -0.011784 0.008712 -0.013400
3.51433 5.74790 7.95162 0.010484 -0.006286 0.008875
3.22968 8.82450 4.14749 -0.069456 -0.051257 0.220340
4.76296 6.78102 3.29982 -0.016820 0.013893 -0.023484
6.11973 6.64242 5.35192 0.015178 0.001735 0.008435
3.04352 8.52176 4.81753 0.041926 0.126996 -0.219630
-----------------------------------------------------------------------------------
total drift: -0.037471 -0.032677 -0.008081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3527291902 eV
energy without entropy= -91.3672641587 energy(sigma->0) = -91.35757418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.976 0.005 4.217
3 1.237 2.971 0.005 4.213
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.958 0.307 1.937
7 0.673 0.958 0.307 1.939
8 0.673 0.956 0.305 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.366
User time (sec): 158.150
System time (sec): 1.216
Elapsed time (sec): 159.677
Maximum memory used (kb): 892144.
Average memory used (kb): N/A
Minor page faults: 173282
Major page faults: 0
Voluntary context switches: 4238