iterations/neb0_image08_iter105_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 01:22:32
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 0.471 0.220 0.490- 6 1.64 5 1.64
2 0.563 0.460 0.402- 8 1.64 6 1.64
3 0.328 0.351 0.678- 5 1.64 7 1.65
4 0.371 0.582 0.545- 8 1.64 7 1.65
5 0.332 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.603 0.307 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.513 0.676- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.506 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.329 0.099 0.662- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.243 0.326- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.153 0.539 0.666- 7 1.49
14 0.357 0.570 0.801- 7 1.49
15 0.333 0.852 0.420- 18 0.75
16 0.474 0.682 0.332- 8 1.48
17 0.609 0.672 0.536- 8 1.49
18 0.304 0.816 0.479- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471288590 0.220293070 0.489896470
0.562951400 0.459779580 0.401641050
0.327587420 0.350843980 0.677857940
0.370790360 0.582276550 0.544917510
0.332305900 0.220634300 0.577557610
0.603216520 0.306752850 0.445035830
0.299178870 0.513047340 0.676079340
0.505756500 0.604205540 0.453498490
0.329062870 0.099056310 0.661950530
0.217601110 0.227497510 0.483295670
0.663229690 0.242728140 0.325507330
0.698198290 0.313784950 0.559531380
0.152872990 0.538721100 0.666009270
0.356570570 0.569775340 0.801006080
0.332783360 0.852343500 0.420027850
0.474052070 0.682438020 0.331780460
0.608803370 0.672340870 0.535972180
0.303836280 0.815999030 0.479492960
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)
0.47128859 0.22029307 0.48989647
0.56295140 0.45977958 0.40164105
0.32758742 0.35084398 0.67785794
0.37079036 0.58227655 0.54491751
0.33230590 0.22063430 0.57755761
0.60321652 0.30675285 0.44503583
0.29917887 0.51304734 0.67607934
0.50575650 0.60420554 0.45349849
0.32906287 0.09905631 0.66195053
0.21760111 0.22749751 0.48329567
0.66322969 0.24272814 0.32550733
0.69819829 0.31378495 0.55953138
0.15287299 0.53872110 0.66600927
0.35657057 0.56977534 0.80100608
0.33278336 0.85234350 0.42002785
0.47405207 0.68243802 0.33178046
0.60880337 0.67234087 0.53597218
0.30383628 0.81599903 0.47949296
position of ions in cartesian coordinates (Angst):
4.71288590 2.20293070 4.89896470
5.62951400 4.59779580 4.01641050
3.27587420 3.50843980 6.77857940
3.70790360 5.82276550 5.44917510
3.32305900 2.20634300 5.77557610
6.03216520 3.06752850 4.45035830
2.99178870 5.13047340 6.76079340
5.05756500 6.04205540 4.53498490
3.29062870 0.99056310 6.61950530
2.17601110 2.27497510 4.83295670
6.63229690 2.42728140 3.25507330
6.98198290 3.13784950 5.59531380
1.52872990 5.38721100 6.66009270
3.56570570 5.69775340 8.01006080
3.32783360 8.52343500 4.20027850
4.74052070 6.82438020 3.31780460
6.08803370 6.72340870 5.35972180
3.03836280 8.15999030 4.79492960
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4065 (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) : 0.3759299E+03 (-0.1428289E+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 = 1093.98664475
-Hartree energ DENC = -2884.47975041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20230509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00623080
eigenvalues EBANDS = -266.51037952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.92986871 eV
energy without entropy = 375.92363791 energy(sigma->0) = 375.92779178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3724344E+03 (-0.3593986E+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 = 1093.98664475
-Hartree energ DENC = -2884.47975041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20230509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00472598
eigenvalues EBANDS = -638.94323284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49551056 eV
energy without entropy = 3.49078458 energy(sigma->0) = 3.49393524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002950E+03 (-0.9995547E+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 = 1093.98664475
-Hartree energ DENC = -2884.47975041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20230509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01517406
eigenvalues EBANDS = -739.24871417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79952268 eV
energy without entropy = -96.81469674 energy(sigma->0) = -96.80458070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4369697E+01 (-0.4359564E+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 = 1093.98664475
-Hartree energ DENC = -2884.47975041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20230509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01962576
eigenvalues EBANDS = -743.62286246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16921928 eV
energy without entropy = -101.18884504 energy(sigma->0) = -101.17576120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8684710E-01 (-0.8681003E-01)
number of electron 50.0000181 magnetization
augmentation part 2.6986693 magnetization
Broyden mixing:
rms(total) = 0.22742E+01 rms(broyden)= 0.22734E+01
rms(prec ) = 0.27762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -2884.47975041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20230509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01926810
eigenvalues EBANDS = -743.70935190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25606638 eV
energy without entropy = -101.27533448 energy(sigma->0) = -101.26248908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8644414E+01 (-0.3078657E+01)
number of electron 50.0000151 magnetization
augmentation part 2.1316534 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
1.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -2986.40018357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01606156
PAW double counting = 3164.72902571 -3103.12204154
entropy T*S EENTRO = 0.01876830
eigenvalues EBANDS = -638.47507912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61165271 eV
energy without entropy = -92.63042101 energy(sigma->0) = -92.61790881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8704823E+00 (-0.1709178E+00)
number of electron 50.0000149 magnetization
augmentation part 2.0444973 magnetization
Broyden mixing:
rms(total) = 0.48054E+00 rms(broyden)= 0.48047E+00
rms(prec ) = 0.58482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1160 1.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3013.14762706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20288888
PAW double counting = 4897.08828850 -4835.61205308
entropy T*S EENTRO = 0.01611747
eigenvalues EBANDS = -612.91058103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74117037 eV
energy without entropy = -91.75728784 energy(sigma->0) = -91.74654286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3791761E+00 (-0.5565936E-01)
number of electron 50.0000150 magnetization
augmentation part 2.0642019 magnetization
Broyden mixing:
rms(total) = 0.16238E+00 rms(broyden)= 0.16237E+00
rms(prec ) = 0.22193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1922 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3028.84684773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50039878
PAW double counting = 5670.93662601 -5609.47168292
entropy T*S EENTRO = 0.01447522
eigenvalues EBANDS = -598.11675961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36199430 eV
energy without entropy = -91.37646952 energy(sigma->0) = -91.36681937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8259258E-01 (-0.1310884E-01)
number of electron 50.0000150 magnetization
augmentation part 2.0663503 magnetization
Broyden mixing:
rms(total) = 0.42430E-01 rms(broyden)= 0.42408E-01
rms(prec ) = 0.86146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
2.4529 1.0980 1.0980 1.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3044.66757227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49874135
PAW double counting = 5975.95264135 -5914.54178436
entropy T*S EENTRO = 0.01430222
eigenvalues EBANDS = -583.15752595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27940172 eV
energy without entropy = -91.29370394 energy(sigma->0) = -91.28416913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9080527E-02 (-0.4622785E-02)
number of electron 50.0000149 magnetization
augmentation part 2.0556412 magnetization
Broyden mixing:
rms(total) = 0.30559E-01 rms(broyden)= 0.30546E-01
rms(prec ) = 0.53546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.4949 2.4949 0.9486 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3054.81416918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89697040
PAW double counting = 5991.22836251 -5929.83308625
entropy T*S EENTRO = 0.01457202
eigenvalues EBANDS = -573.38476664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27032120 eV
energy without entropy = -91.28489321 energy(sigma->0) = -91.27517853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4558619E-02 (-0.1336601E-02)
number of electron 50.0000150 magnetization
augmentation part 2.0629494 magnetization
Broyden mixing:
rms(total) = 0.14956E-01 rms(broyden)= 0.14949E-01
rms(prec ) = 0.30110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
2.7827 1.9465 1.9465 0.9502 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3056.05335927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79775120
PAW double counting = 5904.23149490 -5842.78813600
entropy T*S EENTRO = 0.01450835
eigenvalues EBANDS = -572.09893494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27487981 eV
energy without entropy = -91.28938816 energy(sigma->0) = -91.27971593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2933187E-02 (-0.2914253E-03)
number of electron 50.0000150 magnetization
augmentation part 2.0635392 magnetization
Broyden mixing:
rms(total) = 0.11560E-01 rms(broyden)= 0.11559E-01
rms(prec ) = 0.19881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7758
3.6034 2.5733 1.9626 1.0037 1.0037 1.1420 1.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3058.94934425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89625962
PAW double counting = 5925.17591423 -5863.72990946
entropy T*S EENTRO = 0.01443259
eigenvalues EBANDS = -569.30696168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27781300 eV
energy without entropy = -91.29224559 energy(sigma->0) = -91.28262386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3563162E-02 (-0.1402162E-03)
number of electron 50.0000150 magnetization
augmentation part 2.0612745 magnetization
Broyden mixing:
rms(total) = 0.48097E-02 rms(broyden)= 0.48068E-02
rms(prec ) = 0.93769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8119
4.1165 2.4719 2.2052 0.9418 1.1984 1.1984 1.1815 1.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3060.56484078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91184585
PAW double counting = 5924.60235772 -5863.15703967
entropy T*S EENTRO = 0.01446255
eigenvalues EBANDS = -567.70995778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28137616 eV
energy without entropy = -91.29583871 energy(sigma->0) = -91.28619701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3245897E-02 (-0.7496108E-04)
number of electron 50.0000150 magnetization
augmentation part 2.0603867 magnetization
Broyden mixing:
rms(total) = 0.36290E-02 rms(broyden)= 0.36263E-02
rms(prec ) = 0.60464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
5.3798 2.6448 2.3774 1.5131 0.9040 1.0781 1.0781 1.0612 1.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.26698785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92396979
PAW double counting = 5932.28645606 -5870.84307439
entropy T*S EENTRO = 0.01452188
eigenvalues EBANDS = -567.02130350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28462206 eV
energy without entropy = -91.29914394 energy(sigma->0) = -91.28946269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1693952E-02 (-0.1889968E-04)
number of electron 50.0000150 magnetization
augmentation part 2.0597790 magnetization
Broyden mixing:
rms(total) = 0.41155E-02 rms(broyden)= 0.41150E-02
rms(prec ) = 0.55591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9489
6.0368 2.7783 2.3517 1.8854 1.1710 1.1710 0.9495 0.9495 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.52863342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92985109
PAW double counting = 5935.53012059 -5874.08877090
entropy T*S EENTRO = 0.01450202
eigenvalues EBANDS = -566.76518134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28631601 eV
energy without entropy = -91.30081804 energy(sigma->0) = -91.29115002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1331681E-02 (-0.3858464E-04)
number of electron 50.0000150 magnetization
augmentation part 2.0611160 magnetization
Broyden mixing:
rms(total) = 0.17948E-02 rms(broyden)= 0.17917E-02
rms(prec ) = 0.26336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
6.8766 3.1696 2.5424 1.9574 1.1603 1.1603 1.2121 0.9557 0.9577 1.0125
1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.33579730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91327856
PAW double counting = 5926.94133477 -5865.49655797
entropy T*S EENTRO = 0.01446622
eigenvalues EBANDS = -566.94616792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28764769 eV
energy without entropy = -91.30211392 energy(sigma->0) = -91.29246977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4287463E-03 (-0.6614670E-05)
number of electron 50.0000150 magnetization
augmentation part 2.0612939 magnetization
Broyden mixing:
rms(total) = 0.15297E-02 rms(broyden)= 0.15293E-02
rms(prec ) = 0.19589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
6.9295 3.1907 2.5325 2.0924 1.4384 1.1339 1.1339 1.0081 1.0081 0.9264
0.9264 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.33262270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91257457
PAW double counting = 5927.49200594 -5866.04754491
entropy T*S EENTRO = 0.01448856
eigenvalues EBANDS = -566.94877384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28807644 eV
energy without entropy = -91.30256500 energy(sigma->0) = -91.29290596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2171723E-03 (-0.3534190E-05)
number of electron 50.0000150 magnetization
augmentation part 2.0611875 magnetization
Broyden mixing:
rms(total) = 0.11234E-02 rms(broyden)= 0.11230E-02
rms(prec ) = 0.14042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0321
7.3347 4.1099 2.6225 2.4261 1.7743 1.1594 1.1594 1.0753 1.0753 0.9196
0.9196 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.30575009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91112067
PAW double counting = 5927.23478142 -5865.79031890
entropy T*S EENTRO = 0.01449413
eigenvalues EBANDS = -566.97441679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28829361 eV
energy without entropy = -91.30278774 energy(sigma->0) = -91.29312499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1311946E-03 (-0.1619230E-05)
number of electron 50.0000150 magnetization
augmentation part 2.0609769 magnetization
Broyden mixing:
rms(total) = 0.49990E-03 rms(broyden)= 0.49971E-03
rms(prec ) = 0.64914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0052
7.5578 4.2980 2.7017 2.3732 1.8769 0.9872 0.9872 1.1566 1.1566 1.0826
1.0826 0.9218 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.31445135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91206433
PAW double counting = 5928.34686044 -5866.90285093
entropy T*S EENTRO = 0.01449289
eigenvalues EBANDS = -566.96633614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28842481 eV
energy without entropy = -91.30291769 energy(sigma->0) = -91.29325577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3151581E-04 (-0.6780350E-06)
number of electron 50.0000150 magnetization
augmentation part 2.0608644 magnetization
Broyden mixing:
rms(total) = 0.16920E-03 rms(broyden)= 0.16878E-03
rms(prec ) = 0.25236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0155
7.7280 4.4931 2.6503 2.6503 1.8725 1.5587 0.9766 0.9766 1.1977 1.1977
1.1350 1.1350 0.9314 0.9314 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.32084353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91274234
PAW double counting = 5928.60651371 -5867.16262553
entropy T*S EENTRO = 0.01448731
eigenvalues EBANDS = -566.96052657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28845632 eV
energy without entropy = -91.30294363 energy(sigma->0) = -91.29328543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2643964E-04 (-0.6528849E-06)
number of electron 50.0000150 magnetization
augmentation part 2.0608789 magnetization
Broyden mixing:
rms(total) = 0.31738E-03 rms(broyden)= 0.31721E-03
rms(prec ) = 0.40362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
7.8932 4.8120 2.7762 2.7762 1.9525 1.9525 0.9864 0.9864 1.1507 1.1507
1.0824 1.0824 0.9095 0.9095 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.31324382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91242238
PAW double counting = 5928.47788859 -5867.03394014
entropy T*S EENTRO = 0.01448490
eigenvalues EBANDS = -566.96789063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28848276 eV
energy without entropy = -91.30296766 energy(sigma->0) = -91.29331106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4381448E-05 (-0.1179083E-06)
number of electron 50.0000150 magnetization
augmentation part 2.0608789 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98664475
-Hartree energ DENC = -3061.31448241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91246032
PAW double counting = 5928.56721714 -5867.12328757
entropy T*S EENTRO = 0.01448663
eigenvalues EBANDS = -566.96667722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28848714 eV
energy without entropy = -91.30297378 energy(sigma->0) = -91.29331602
--------------------------------------------------------------------------------------------------------
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 -79.7030 2 -79.6807 3 -79.7392 4 -79.7522 5 -93.1386
6 -93.0999 7 -93.1998 8 -93.1118 9 -39.7306 10 -39.6830
11 -39.6730 12 -39.6241 13 -39.7255 14 -39.7293 15 -40.3490
16 -39.6753 17 -39.6571 18 -40.3729
E-fermi : -5.7343 XC(G=0): -2.5867 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.682 -16.765 -0.041 -0.020 0.003 0.052 0.026 -0.004
-16.765 20.571 0.053 0.026 -0.004 -0.066 -0.033 0.005
-0.041 0.053 -10.251 0.012 -0.039 12.664 -0.017 0.052
-0.020 0.026 0.012 -10.254 0.062 -0.017 12.667 -0.083
0.003 -0.004 -0.039 0.062 -10.349 0.052 -0.083 12.793
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0.026 -0.033 -0.017 12.667 -0.083 0.022 -15.567 0.112
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total augmentation occupancy for first ion, spin component: 1
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0.576 0.140 0.134 0.066 -0.010 0.027 0.013 -0.002
0.145 0.134 2.268 -0.028 0.077 0.280 -0.018 0.053
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-0.004 -0.002 0.053 -0.085 0.414 0.015 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 93.04511 1230.48439 -229.54497 -54.65499 -51.87052 -731.25004
Hartree 801.02310 1683.92703 576.36499 -45.93372 -35.73422 -473.80435
E(xc) -204.69304 -204.12605 -204.83116 -0.02364 -0.10545 -0.66542
Local -1473.93177 -3474.76496 -932.76511 101.61165 84.15929 1179.91882
n-local 15.01009 14.79111 15.26560 -0.01488 0.31066 0.74754
augment 7.63620 6.95534 7.84880 -0.02189 0.05638 0.78389
Kinetic 751.82039 733.62439 757.01640 -1.56760 3.48049 24.46157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5568697 -1.5756890 -3.1123924 -0.6050615 0.2966271 0.1920033
in kB -4.0965586 -2.5245331 -4.9866046 -0.9694158 0.4752492 0.3076234
external PRESSURE = -3.8692321 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.190E+03 0.647E+02 0.365E+02 -.207E+03 -.730E+02 -.123E+01 0.168E+02 0.833E+01 0.979E-04 0.270E-03 0.287E-03
-.124E+03 -.442E+02 0.168E+03 0.127E+03 0.456E+02 -.187E+03 -.336E+01 -.156E+01 0.192E+02 0.283E-03 0.285E-03 -.695E-03
0.718E+02 0.639E+02 -.195E+03 -.671E+02 -.701E+02 0.215E+03 -.469E+01 0.630E+01 -.198E+02 -.800E-04 -.453E-04 0.922E-03
0.933E+02 -.151E+03 0.104E+02 -.106E+03 0.160E+03 -.180E+02 0.124E+02 -.898E+01 0.768E+01 -.652E-04 0.273E-03 0.527E-04
0.118E+03 0.142E+03 -.116E+02 -.120E+03 -.143E+03 0.114E+02 0.276E+01 0.194E+01 0.116E+00 -.122E-02 0.519E-03 0.131E-02
-.169E+03 0.786E+02 0.383E+02 0.172E+03 -.793E+02 -.381E+02 -.328E+01 0.714E+00 -.180E+00 0.972E-03 0.135E-02 -.567E-03
0.107E+03 -.878E+02 -.135E+03 -.109E+03 0.893E+02 0.137E+03 0.178E+01 -.149E+01 -.248E+01 0.250E-03 -.527E-03 -.291E-04
-.751E+02 -.156E+03 0.568E+02 0.774E+02 0.159E+03 -.577E+02 -.226E+01 -.267E+01 0.847E+00 0.710E-06 -.493E-03 -.907E-04
0.109E+02 0.421E+02 -.284E+02 -.110E+02 -.448E+02 0.303E+02 0.679E-01 0.266E+01 -.185E+01 -.843E-04 -.744E-04 0.116E-03
0.459E+02 0.142E+02 0.277E+02 -.484E+02 -.141E+02 -.297E+02 0.245E+01 -.143E+00 0.202E+01 -.137E-03 0.633E-05 0.222E-04
-.311E+02 0.249E+02 0.392E+02 0.324E+02 -.263E+02 -.418E+02 -.131E+01 0.138E+01 0.261E+01 0.946E-04 0.175E-04 -.114E-03
-.455E+02 0.751E+01 -.295E+02 0.476E+02 -.740E+01 0.320E+02 -.201E+01 -.152E+00 -.242E+01 0.115E-03 0.628E-04 0.573E-04
0.511E+02 -.152E+02 -.103E+02 -.542E+02 0.157E+02 0.100E+02 0.313E+01 -.549E+00 0.212E+00 -.366E-04 -.136E-04 0.479E-04
-.620E+01 -.237E+02 -.488E+02 0.744E+01 0.249E+02 0.515E+02 -.123E+01 -.121E+01 -.269E+01 0.219E-04 0.910E-05 0.622E-04
0.260E+01 -.208E+02 0.261E+02 -.803E+00 0.232E+02 -.300E+02 -.190E+01 -.240E+01 0.396E+01 0.183E-04 -.789E-05 0.423E-04
0.121E+01 -.320E+02 0.432E+02 -.196E+01 0.337E+02 -.458E+02 0.673E+00 -.171E+01 0.267E+01 0.273E-04 0.229E-04 -.507E-04
-.396E+02 -.331E+02 -.190E+02 0.418E+02 0.346E+02 0.208E+02 -.220E+01 -.147E+01 -.175E+01 -.747E-05 0.752E-05 0.508E-05
0.220E+02 -.896E+01 -.919E+01 -.240E+02 0.668E+01 0.130E+02 0.194E+01 0.244E+01 -.394E+01 0.411E-04 0.140E-04 0.231E-04
-----------------------------------------------------------------------------------------------
-.171E+01 -.995E+01 -.125E+02 0.391E-13 0.799E-13 -.533E-14 0.171E+01 0.994E+01 0.125E+02 0.295E-03 0.167E-02 0.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71289 2.20293 4.89896 -0.051682 -0.067176 -0.001345
5.62951 4.59780 4.01641 0.021791 -0.086057 -0.047783
3.27587 3.50844 6.77858 -0.022036 0.131785 0.095816
3.70790 5.82277 5.44918 -0.089444 -0.026994 0.053191
3.32306 2.20634 5.77558 0.060584 -0.018363 -0.062387
6.03217 3.06753 4.45036 0.115585 0.005689 -0.028709
2.99179 5.13047 6.76079 0.047080 0.030878 -0.074825
5.05756 6.04206 4.53498 0.026038 0.032136 -0.016934
3.29063 0.99056 6.61951 0.003324 -0.064888 0.024359
2.17601 2.27498 4.83296 -0.052380 -0.036852 -0.044848
6.63230 2.42728 3.25507 -0.006160 -0.073442 0.014971
6.98198 3.13785 5.59531 0.033228 -0.044442 0.025199
1.52873 5.38721 6.66009 0.032350 -0.003354 -0.022831
3.56571 5.69775 8.01006 0.010961 -0.014557 -0.007735
3.32783 8.52344 4.20028 -0.108915 0.054173 0.113097
4.74052 6.82438 3.31780 -0.079244 -0.021709 0.014851
6.08803 6.72341 5.35972 0.065104 0.036327 0.073031
3.03836 8.15999 4.79493 -0.006184 0.166847 -0.107117
-----------------------------------------------------------------------------------
total drift: -0.001201 -0.008493 0.007246
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2884871429 eV
energy without entropy= -91.3029737776 energy(sigma->0) = -91.29331602
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.237 2.977 0.005 4.219
3 1.238 2.970 0.005 4.213
4 1.235 2.976 0.005 4.215
5 0.674 0.960 0.306 1.940
6 0.672 0.961 0.309 1.942
7 0.673 0.954 0.303 1.929
8 0.674 0.961 0.309 1.943
9 0.153 0.001 0.000 0.153
10 0.153 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 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.459
User time (sec): 157.655
System time (sec): 0.804
Elapsed time (sec): 158.601
Maximum memory used (kb): 885492.
Average memory used (kb): N/A
Minor page faults: 150763
Major page faults: 0
Voluntary context switches: 2847