iterations/neb0_image03_iter184_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 05:04:21
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 0.460 0.262 0.493- 5 1.63 6 1.64
2 0.530 0.493 0.373- 6 1.64 8 1.65
3 0.308 0.350 0.700- 5 1.64 7 1.65
4 0.324 0.609 0.620- 18 0.98 7 1.65
5 0.325 0.236 0.582- 9 1.49 10 1.49 1 1.63 3 1.64
6 0.583 0.350 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.262 0.504 0.732- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.559 0.655 0.364- 17 1.49 15 1.50 16 1.50 2 1.65
9 0.339 0.104 0.649- 5 1.49
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.271 0.319- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.515 0.729- 7 1.49
14 0.319 0.537 0.865- 7 1.48
15 0.432 0.726 0.326- 8 1.50
16 0.661 0.681 0.258- 8 1.50
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.657 0.564- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459805740 0.262262200 0.493451500
0.530087060 0.492993780 0.372531460
0.307654760 0.349562830 0.699662790
0.323746500 0.609246040 0.620129580
0.324993390 0.236304320 0.582027020
0.583439470 0.349694820 0.431633850
0.261813570 0.504349020 0.731872270
0.558526910 0.655224120 0.363835750
0.338508200 0.104209460 0.648533130
0.205979370 0.239677440 0.492201310
0.639808920 0.270769320 0.319440220
0.683352610 0.375151320 0.539106040
0.113004100 0.515029030 0.729258170
0.318889560 0.536668420 0.864859010
0.432114690 0.725803980 0.325925250
0.661016450 0.681125790 0.257862780
0.608175650 0.707901190 0.494312580
0.259169260 0.656544970 0.564415080
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)
0.45980574 0.26226220 0.49345150
0.53008706 0.49299378 0.37253146
0.30765476 0.34956283 0.69966279
0.32374650 0.60924604 0.62012958
0.32499339 0.23630432 0.58202702
0.58343947 0.34969482 0.43163385
0.26181357 0.50434902 0.73187227
0.55852691 0.65522412 0.36383575
0.33850820 0.10420946 0.64853313
0.20597937 0.23967744 0.49220131
0.63980892 0.27076932 0.31944022
0.68335261 0.37515132 0.53910604
0.11300410 0.51502903 0.72925817
0.31888956 0.53666842 0.86485901
0.43211469 0.72580398 0.32592525
0.66101645 0.68112579 0.25786278
0.60817565 0.70790119 0.49431258
0.25916926 0.65654497 0.56441508
position of ions in cartesian coordinates (Angst):
4.59805740 2.62262200 4.93451500
5.30087060 4.92993780 3.72531460
3.07654760 3.49562830 6.99662790
3.23746500 6.09246040 6.20129580
3.24993390 2.36304320 5.82027020
5.83439470 3.49694820 4.31633850
2.61813570 5.04349020 7.31872270
5.58526910 6.55224120 3.63835750
3.38508200 1.04209460 6.48533130
2.05979370 2.39677440 4.92201310
6.39808920 2.70769320 3.19440220
6.83352610 3.75151320 5.39106040
1.13004100 5.15029030 7.29258170
3.18889560 5.36668420 8.64859010
4.32114690 7.25803980 3.25925250
6.61016450 6.81125790 2.57862780
6.08175650 7.07901190 4.94312580
2.59169260 6.56544970 5.64415080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3643989E+03 (-0.1432424E+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 = 879.88619690
-Hartree energ DENC = -2674.27838031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82450149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00189775
eigenvalues EBANDS = -273.75628999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.39894832 eV
energy without entropy = 364.40084607 energy(sigma->0) = 364.39958091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3642466E+03 (-0.3541167E+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 = 879.88619690
-Hartree energ DENC = -2674.27838031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82450149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00432577
eigenvalues EBANDS = -638.00914756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.15231428 eV
energy without entropy = 0.14798851 energy(sigma->0) = 0.15087236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9622857E+02 (-0.9591669E+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 = 879.88619690
-Hartree energ DENC = -2674.27838031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82450149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02503489
eigenvalues EBANDS = -734.25842628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07625532 eV
energy without entropy = -96.10129022 energy(sigma->0) = -96.08460029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4191819E+01 (-0.4180474E+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 = 879.88619690
-Hartree energ DENC = -2674.27838031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82450149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03022766
eigenvalues EBANDS = -738.45543837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26807464 eV
energy without entropy = -100.29830230 energy(sigma->0) = -100.27815053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8232462E-01 (-0.8228768E-01)
number of electron 50.0000142 magnetization
augmentation part 2.6712523 magnetization
Broyden mixing:
rms(total) = 0.22248E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2674.27838031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82450149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02984177
eigenvalues EBANDS = -738.53737710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35039926 eV
energy without entropy = -100.38024103 energy(sigma->0) = -100.36034652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8624529E+01 (-0.3091755E+01)
number of electron 50.0000119 magnetization
augmentation part 2.1108727 magnetization
Broyden mixing:
rms(total) = 0.11711E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2777.71355122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57284844
PAW double counting = 3109.55027367 -3047.96503840
entropy T*S EENTRO = 0.03200110
eigenvalues EBANDS = -631.72375163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72586995 eV
energy without entropy = -91.75787105 energy(sigma->0) = -91.73653698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8463232E+00 (-0.1803912E+00)
number of electron 50.0000116 magnetization
augmentation part 2.0243005 magnetization
Broyden mixing:
rms(total) = 0.48352E+00 rms(broyden)= 0.48345E+00
rms(prec ) = 0.59209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.1305 1.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2804.61057255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68672227
PAW double counting = 4744.83014063 -4683.35877100
entropy T*S EENTRO = 0.03214143
eigenvalues EBANDS = -605.98055562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87954674 eV
energy without entropy = -90.91168817 energy(sigma->0) = -90.89026055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3956508E+00 (-0.5483692E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0450967 magnetization
Broyden mixing:
rms(total) = 0.16974E+00 rms(broyden)= 0.16972E+00
rms(prec ) = 0.23498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
2.1722 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2820.26812377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94367474
PAW double counting = 5467.35648711 -5405.89041962
entropy T*S EENTRO = 0.02727434
eigenvalues EBANDS = -591.17413684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48389596 eV
energy without entropy = -90.51117030 energy(sigma->0) = -90.49298740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9699867E-01 (-0.1282929E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0495376 magnetization
Broyden mixing:
rms(total) = 0.44701E-01 rms(broyden)= 0.44674E-01
rms(prec ) = 0.91549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.3354 1.1375 1.1375 1.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2836.21088264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95387158
PAW double counting = 5760.33003734 -5698.91601428
entropy T*S EENTRO = 0.02462203
eigenvalues EBANDS = -576.08987942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38689729 eV
energy without entropy = -90.41151932 energy(sigma->0) = -90.39510463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7543201E-02 (-0.4370803E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0408381 magnetization
Broyden mixing:
rms(total) = 0.34396E-01 rms(broyden)= 0.34382E-01
rms(prec ) = 0.63577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
1.9934 1.9934 0.9622 1.1700 1.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2843.41670676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26538285
PAW double counting = 5794.36001447 -5732.95967562
entropy T*S EENTRO = 0.02433900
eigenvalues EBANDS = -569.17405612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37935409 eV
energy without entropy = -90.40369309 energy(sigma->0) = -90.38746709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3511545E-02 (-0.1245364E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0454863 magnetization
Broyden mixing:
rms(total) = 0.15487E-01 rms(broyden)= 0.15470E-01
rms(prec ) = 0.39614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
2.5830 2.0839 1.0599 1.0599 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2845.41502513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25520975
PAW double counting = 5752.10832995 -5690.67650229
entropy T*S EENTRO = 0.02493945
eigenvalues EBANDS = -567.20116545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38286563 eV
energy without entropy = -90.40780508 energy(sigma->0) = -90.39117878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1804636E-02 (-0.5127350E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0431141 magnetization
Broyden mixing:
rms(total) = 0.12338E-01 rms(broyden)= 0.12335E-01
rms(prec ) = 0.26242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
2.7466 2.6770 0.9343 1.1863 1.1863 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2849.03693648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38375070
PAW double counting = 5759.51683473 -5698.08435119
entropy T*S EENTRO = 0.02415658
eigenvalues EBANDS = -563.70947270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38467027 eV
energy without entropy = -90.40882685 energy(sigma->0) = -90.39272246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.4547394E-02 (-0.4665722E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0434116 magnetization
Broyden mixing:
rms(total) = 0.94983E-02 rms(broyden)= 0.94895E-02
rms(prec ) = 0.16721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
3.0245 2.4791 1.5468 1.1496 1.1496 0.9243 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2850.49052071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37436807
PAW double counting = 5736.03302601 -5674.58492273
entropy T*S EENTRO = 0.02311233
eigenvalues EBANDS = -562.26562871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38921766 eV
energy without entropy = -90.41232999 energy(sigma->0) = -90.39692177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3062469E-02 (-0.8902645E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0429610 magnetization
Broyden mixing:
rms(total) = 0.50004E-02 rms(broyden)= 0.49994E-02
rms(prec ) = 0.98441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
4.0839 2.6202 2.0865 1.1584 1.1584 0.9429 1.0323 1.0234 1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2851.36040580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39657212
PAW double counting = 5742.17689277 -5680.72739193
entropy T*S EENTRO = 0.02296766
eigenvalues EBANDS = -561.42226306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39228013 eV
energy without entropy = -90.41524779 energy(sigma->0) = -90.39993602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2488783E-02 (-0.6282428E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0429303 magnetization
Broyden mixing:
rms(total) = 0.23592E-02 rms(broyden)= 0.23559E-02
rms(prec ) = 0.53478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7861
5.3170 2.7118 2.2834 1.1602 1.1602 0.9266 1.1399 1.1399 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2851.94420152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39942758
PAW double counting = 5739.30955813 -5677.85882461
entropy T*S EENTRO = 0.02287964
eigenvalues EBANDS = -560.84495623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39476892 eV
energy without entropy = -90.41764855 energy(sigma->0) = -90.40239546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1768821E-02 (-0.1560038E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0427676 magnetization
Broyden mixing:
rms(total) = 0.19092E-02 rms(broyden)= 0.19086E-02
rms(prec ) = 0.35058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7966
5.6762 2.7375 2.4049 1.0349 1.0349 1.1990 1.1990 1.2815 1.2815 0.9209
0.9928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2852.11487365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39837985
PAW double counting = 5741.83571402 -5680.38580361
entropy T*S EENTRO = 0.02273244
eigenvalues EBANDS = -560.67403487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39653774 eV
energy without entropy = -90.41927018 energy(sigma->0) = -90.40411522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1094437E-02 (-0.1804574E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0427254 magnetization
Broyden mixing:
rms(total) = 0.13631E-02 rms(broyden)= 0.13617E-02
rms(prec ) = 0.22057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9151
6.6200 3.1073 2.5350 2.1074 1.0265 1.0265 1.1823 1.1823 1.1406 1.1406
0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2852.14934680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39544112
PAW double counting = 5741.90492161 -5680.45550276
entropy T*S EENTRO = 0.02246303
eigenvalues EBANDS = -560.63695647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39763217 eV
energy without entropy = -90.42009520 energy(sigma->0) = -90.40511985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4717755E-03 (-0.6589637E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0427002 magnetization
Broyden mixing:
rms(total) = 0.12462E-02 rms(broyden)= 0.12458E-02
rms(prec ) = 0.17019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
7.1105 3.5831 2.5994 2.1035 1.0502 1.0502 1.0822 1.0822 1.1522 1.1522
0.8874 0.9695 1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2852.11584228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39211708
PAW double counting = 5741.66852127 -5680.21914358
entropy T*S EENTRO = 0.02238050
eigenvalues EBANDS = -560.66748503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39810395 eV
energy without entropy = -90.42048445 energy(sigma->0) = -90.40556412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8044006E-04 (-0.1168026E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0427765 magnetization
Broyden mixing:
rms(total) = 0.58816E-03 rms(broyden)= 0.58799E-03
rms(prec ) = 0.88745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
7.3237 3.9299 2.5836 2.0404 1.7334 1.2719 1.2719 1.0405 1.0405 1.1786
1.1786 0.9360 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2852.10563794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39161909
PAW double counting = 5741.81459851 -5680.36501636
entropy T*S EENTRO = 0.02241155
eigenvalues EBANDS = -560.67750733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39818439 eV
energy without entropy = -90.42059594 energy(sigma->0) = -90.40565491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.1383473E-03 (-0.4350297E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0427789 magnetization
Broyden mixing:
rms(total) = 0.86296E-03 rms(broyden)= 0.86215E-03
rms(prec ) = 0.11196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9553
7.5969 4.3769 2.5666 2.5666 1.8531 1.1011 1.1011 1.0385 1.0385 1.1508
1.1508 1.0045 1.0045 0.9249 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2852.07732708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39070396
PAW double counting = 5741.47004275 -5680.02014781
entropy T*S EENTRO = 0.02242102
eigenvalues EBANDS = -560.70536367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39832274 eV
energy without entropy = -90.42074376 energy(sigma->0) = -90.40579641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1994881E-04 (-0.2786496E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0428066 magnetization
Broyden mixing:
rms(total) = 0.69786E-03 rms(broyden)= 0.69783E-03
rms(prec ) = 0.90041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9095
7.7241 4.4925 2.5559 2.5559 1.9972 1.0404 1.0404 1.0076 1.0076 1.1395
1.1395 1.0342 1.0342 0.9315 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2852.07287644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39039841
PAW double counting = 5741.26049477 -5679.81048987
entropy T*S EENTRO = 0.02237846
eigenvalues EBANDS = -560.70959612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39834269 eV
energy without entropy = -90.42072115 energy(sigma->0) = -90.40580217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8499412E-05 (-0.4921488E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0428066 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.88619690
-Hartree energ DENC = -2852.07584068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39062717
PAW double counting = 5741.37150067 -5679.92153652
entropy T*S EENTRO = 0.02234027
eigenvalues EBANDS = -560.70679019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39835119 eV
energy without entropy = -90.42069146 energy(sigma->0) = -90.40579794
--------------------------------------------------------------------------------------------------------
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 -79.5858 3 -79.5709 4 -79.6924 5 -93.0610
6 -93.0615 7 -92.9613 8 -92.6619 9 -39.6099 10 -39.5978
11 -39.6093 12 -39.6398 13 -39.5902 14 -39.5438 15 -39.6446
16 -39.5404 17 -39.5652 18 -43.9965
E-fermi : -5.7579 XC(G=0): -2.6567 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2262 2.00000
2 -23.9857 2.00000
3 -23.6065 2.00000
4 -23.2995 2.00000
5 -14.0701 2.00000
6 -13.2912 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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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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-16.764 20.570 0.039 0.017 -0.008 -0.049 -0.021 0.010
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-0.013 0.017 0.027 -10.256 0.067 -0.036 12.669 -0.090
0.006 -0.008 -0.049 0.067 -10.333 0.066 -0.090 12.771
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total augmentation occupancy for first ion, spin component: 1
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-0.008 -0.004 0.067 -0.093 0.401 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -84.46048 924.80363 39.54095 28.74836 -154.47659 -616.08398
Hartree 674.07710 1370.14754 807.86238 16.48848 -75.65788 -458.34617
E(xc) -204.21577 -203.57825 -204.33908 -0.00827 -0.25911 -0.24558
Local -1171.81202 -2851.76206 -1434.28606 -48.56985 216.72865 1069.14735
n-local 15.57708 16.80513 17.13344 -0.40206 -0.34136 0.64159
augment 7.53833 6.66362 7.58203 0.35271 0.73035 -0.10262
Kinetic 752.72445 726.36454 756.12790 3.62329 13.27910 4.63149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0382536 -3.0227937 -2.8453756 0.2326634 0.0031616 -0.3579134
in kB -4.8678210 -4.8430516 -4.5587963 0.3727680 0.0050654 -0.5734407
external PRESSURE = -4.7565563 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
-----------------------------------------------------------------------------------------------
-.417E+02 0.159E+03 0.525E+02 0.442E+02 -.171E+03 -.579E+02 -.241E+01 0.124E+02 0.534E+01 -.458E-03 0.333E-03 0.114E-02
-.153E+02 -.411E+02 0.130E+03 -.771E+00 0.375E+02 -.140E+03 0.160E+02 0.361E+01 0.100E+02 -.250E-03 0.118E-02 0.277E-03
0.494E+02 0.836E+02 -.161E+03 -.435E+02 -.914E+02 0.179E+03 -.590E+01 0.790E+01 -.171E+02 -.116E-02 0.171E-02 0.159E-02
-.118E+02 -.160E+03 -.652E+01 0.499E+02 0.161E+03 0.785E+01 -.382E+02 -.137E+01 -.159E+01 -.636E-03 0.114E-02 0.184E-02
0.988E+02 0.146E+03 0.626E+01 -.101E+03 -.148E+03 -.654E+01 0.240E+01 0.248E+01 0.370E+00 -.118E-02 0.822E-03 0.199E-02
-.158E+03 0.640E+02 0.336E+02 0.161E+03 -.647E+02 -.338E+02 -.389E+01 0.737E+00 0.235E+00 0.113E-02 -.310E-03 0.478E-03
0.977E+02 -.547E+02 -.136E+03 -.999E+02 0.566E+02 0.138E+03 0.213E+01 -.207E+01 -.189E+01 -.254E-03 0.464E-03 0.324E-03
-.488E+02 -.142E+03 0.485E+02 0.500E+02 0.146E+03 -.485E+02 -.125E+01 -.329E+01 -.837E-02 -.804E-04 0.163E-02 0.952E-04
0.446E+01 0.458E+02 -.205E+02 -.415E+01 -.486E+02 0.219E+02 -.297E+00 0.284E+01 -.144E+01 -.178E-03 -.173E-03 0.264E-03
0.442E+02 0.156E+02 0.272E+02 -.467E+02 -.155E+02 -.292E+02 0.250E+01 -.614E-01 0.188E+01 -.219E-03 0.133E-03 0.182E-03
-.293E+02 0.283E+02 0.362E+02 0.306E+02 -.301E+02 -.387E+02 -.120E+01 0.171E+01 0.244E+01 0.165E-03 -.604E-04 -.903E-04
-.450E+02 0.109E+01 -.269E+02 0.472E+02 -.565E+00 0.292E+02 -.210E+01 -.532E+00 -.228E+01 0.217E-03 0.115E-03 0.245E-03
0.497E+02 -.826E+01 -.127E+02 -.528E+02 0.845E+01 0.127E+02 0.311E+01 -.211E+00 0.336E-01 0.681E-04 0.129E-03 0.146E-03
-.645E+01 -.149E+02 -.473E+02 0.771E+01 0.156E+02 0.502E+02 -.125E+01 -.697E+00 -.289E+01 -.152E-03 0.114E-03 -.684E-04
0.237E+02 -.301E+02 0.209E+02 -.263E+02 0.315E+02 -.216E+02 0.257E+01 -.146E+01 0.793E+00 -.120E-03 0.105E-03 0.230E-04
-.294E+02 -.185E+02 0.301E+02 0.315E+02 0.190E+02 -.322E+02 -.209E+01 -.534E+00 0.218E+01 0.446E-04 0.121E-03 -.144E-03
-.241E+02 -.284E+02 -.238E+02 0.252E+02 0.295E+02 0.265E+02 -.100E+01 -.110E+01 -.273E+01 -.910E-04 0.832E-04 0.163E-03
0.673E+02 -.614E+02 0.521E+02 -.723E+02 0.653E+02 -.568E+02 0.522E+01 -.409E+01 0.476E+01 0.200E-03 -.202E-03 0.556E-03
-----------------------------------------------------------------------------------------------
0.256E+02 -.162E+02 0.188E+01 0.000E+00 -.711E-13 -.213E-13 -.256E+02 0.162E+02 -.189E+01 -.295E-02 0.734E-02 0.901E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59806 2.62262 4.93451 0.031259 -0.020052 -0.077300
5.30087 4.92994 3.72531 -0.003895 -0.042900 -0.025482
3.07655 3.49563 6.99663 0.003609 0.075911 -0.017381
3.23746 6.09246 6.20130 -0.117172 0.283742 -0.249177
3.24993 2.36304 5.82027 -0.103881 0.027387 0.097829
5.83439 3.49695 4.31634 -0.076813 0.030113 -0.018926
2.61814 5.04349 7.31872 -0.090466 -0.171009 0.154380
5.58527 6.55224 3.63836 -0.008897 0.119540 -0.032948
3.38508 1.04209 6.48533 0.011041 -0.009325 0.008446
2.05979 2.39677 4.92201 0.031156 0.005541 -0.041262
6.39809 2.70769 3.19440 0.060837 -0.034745 -0.027687
6.83353 3.75151 5.39106 0.044155 -0.007518 0.024908
1.13004 5.15029 7.29258 -0.020219 -0.023237 0.021369
3.18890 5.36668 8.64859 0.011757 0.017496 0.004934
4.32115 7.25804 3.25925 0.040814 -0.097721 0.041653
6.61016 6.81126 2.57863 -0.031510 0.001971 0.034266
6.08176 7.07901 4.94313 0.014617 -0.010544 -0.011660
2.59169 6.56545 5.64415 0.203608 -0.144650 0.114036
-----------------------------------------------------------------------------------
total drift: -0.001662 0.014698 0.000695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3983511852 eV
energy without entropy= -90.4206914564 energy(sigma->0) = -90.40579794
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.234 2.973 0.005 4.213
3 1.237 2.973 0.005 4.214
4 1.245 2.945 0.010 4.200
5 0.670 0.959 0.311 1.941
6 0.670 0.960 0.312 1.942
7 0.675 0.963 0.300 1.939
8 0.686 0.975 0.202 1.863
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 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.754
User time (sec): 159.566
System time (sec): 1.188
Elapsed time (sec): 160.971
Maximum memory used (kb): 889604.
Average memory used (kb): N/A
Minor page faults: 128832
Major page faults: 0
Voluntary context switches: 4298