./iterations/neb0_image03_iter236_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:30:41
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 0.456 0.267 0.490- 6 1.64 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.352 0.699- 5 1.64 7 1.64
4 0.312 0.618 0.631- 18 0.96 7 1.66
5 0.324 0.239 0.582- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.351 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.504 0.738- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.564 0.657 0.362- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.341 0.107 0.649- 5 1.49
10 0.207 0.240 0.490- 5 1.49
11 0.643 0.269 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.108 0.508 0.739- 7 1.49
14 0.317 0.537 0.869- 7 1.48
15 0.436 0.724 0.328- 8 1.49
16 0.665 0.685 0.255- 8 1.49
17 0.617 0.708 0.491- 8 1.49
18 0.261 0.636 0.552- 4 0.96
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)
0.456092230 0.266974100 0.489813820
0.534184490 0.494624960 0.368440080
0.304154980 0.352113680 0.698610010
0.312267620 0.618234760 0.631375890
0.323513550 0.238861940 0.582030660
0.583356250 0.350708750 0.429915730
0.256102050 0.504339380 0.737993660
0.563997880 0.657079960 0.361638050
0.340796640 0.107276200 0.648806400
0.206761880 0.239763470 0.489787340
0.642828490 0.269355790 0.320211590
0.683191010 0.375640020 0.538145500
0.107503910 0.508310860 0.738953860
0.316998710 0.536869250 0.869003590
0.435680380 0.724175800 0.327986530
0.664774050 0.684729260 0.255174150
0.616798060 0.707930600 0.491337350
0.261083990 0.635529270 0.551833430
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)
0.45609223 0.26697410 0.48981382
0.53418449 0.49462496 0.36844008
0.30415498 0.35211368 0.69861001
0.31226762 0.61823476 0.63137589
0.32351355 0.23886194 0.58203066
0.58335625 0.35070875 0.42991573
0.25610205 0.50433938 0.73799366
0.56399788 0.65707996 0.36163805
0.34079664 0.10727620 0.64880640
0.20676188 0.23976347 0.48978734
0.64282849 0.26935579 0.32021159
0.68319101 0.37564002 0.53814550
0.10750391 0.50831086 0.73895386
0.31699871 0.53686925 0.86900359
0.43568038 0.72417580 0.32798653
0.66477405 0.68472926 0.25517415
0.61679806 0.70793060 0.49133735
0.26108399 0.63552927 0.55183343
position of ions in cartesian coordinates (Angst):
4.56092230 2.66974100 4.89813820
5.34184490 4.94624960 3.68440080
3.04154980 3.52113680 6.98610010
3.12267620 6.18234760 6.31375890
3.23513550 2.38861940 5.82030660
5.83356250 3.50708750 4.29915730
2.56102050 5.04339380 7.37993660
5.63997880 6.57079960 3.61638050
3.40796640 1.07276200 6.48806400
2.06761880 2.39763470 4.89787340
6.42828490 2.69355790 3.20211590
6.83191010 3.75640020 5.38145500
1.07503910 5.08310860 7.38953860
3.16998710 5.36869250 8.69003590
4.35680380 7.24175800 3.27986530
6.64774050 6.84729260 2.55174150
6.16798060 7.07930600 4.91337350
2.61083990 6.35529270 5.51833430
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636460E+03 (-0.1432749E+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 = 848.71148107
-Hartree energ DENC = -2642.79579145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80860776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01055126
eigenvalues EBANDS = -274.81367840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.64598823 eV
energy without entropy = 363.63543698 energy(sigma->0) = 363.64247115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3639019E+03 (-0.3543217E+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 = 848.71148107
-Hartree energ DENC = -2642.79579145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80860776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00193473
eigenvalues EBANDS = -638.70693876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.25588865 eV
energy without entropy = -0.25782338 energy(sigma->0) = -0.25653356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9583302E+02 (-0.9552701E+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 = 848.71148107
-Hartree energ DENC = -2642.79579145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80860776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02206511
eigenvalues EBANDS = -734.56009401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08891352 eV
energy without entropy = -96.11097863 energy(sigma->0) = -96.09626856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4239215E+01 (-0.4228701E+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 = 848.71148107
-Hartree energ DENC = -2642.79579145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80860776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02579840
eigenvalues EBANDS = -738.80304214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32812836 eV
energy without entropy = -100.35392676 energy(sigma->0) = -100.33672783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8299526E-01 (-0.8296515E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6760939 magnetization
Broyden mixing:
rms(total) = 0.22262E+01 rms(broyden)= 0.22251E+01
rms(prec ) = 0.27388E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2642.79579145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80860776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02553050
eigenvalues EBANDS = -738.88576950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41112363 eV
energy without entropy = -100.43665412 energy(sigma->0) = -100.41963379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8680345E+01 (-0.3122316E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1127579 magnetization
Broyden mixing:
rms(total) = 0.11715E+01 rms(broyden)= 0.11711E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2746.46268012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59367642
PAW double counting = 3107.91699075 -3046.33880197
entropy T*S EENTRO = 0.02453589
eigenvalues EBANDS = -631.81113157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73077833 eV
energy without entropy = -91.75531422 energy(sigma->0) = -91.73895696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8455738E+00 (-0.1804587E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0264487 magnetization
Broyden mixing:
rms(total) = 0.48433E+00 rms(broyden)= 0.48427E+00
rms(prec ) = 0.59263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1341 1.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2773.03616036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70425311
PAW double counting = 4736.29614418 -4674.83062224
entropy T*S EENTRO = 0.02383401
eigenvalues EBANDS = -606.38928554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88520458 eV
energy without entropy = -90.90903859 energy(sigma->0) = -90.89314925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3947549E+00 (-0.5618483E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0483882 magnetization
Broyden mixing:
rms(total) = 0.16878E+00 rms(broyden)= 0.16876E+00
rms(prec ) = 0.23200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.1918 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2788.44737754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96493610
PAW double counting = 5455.06487519 -5393.60574147
entropy T*S EENTRO = 0.02353114
eigenvalues EBANDS = -591.83730540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49044972 eV
energy without entropy = -90.51398086 energy(sigma->0) = -90.49829343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9224483E-01 (-0.1327595E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0522322 magnetization
Broyden mixing:
rms(total) = 0.43753E-01 rms(broyden)= 0.43732E-01
rms(prec ) = 0.89147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.3910 1.1096 1.1096 1.4890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2804.59040846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99666890
PAW double counting = 5757.24822641 -5695.84371478
entropy T*S EENTRO = 0.02284810
eigenvalues EBANDS = -576.57845733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39820489 eV
energy without entropy = -90.42105299 energy(sigma->0) = -90.40582093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6962711E-02 (-0.5130053E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0413429 magnetization
Broyden mixing:
rms(total) = 0.34342E-01 rms(broyden)= 0.34326E-01
rms(prec ) = 0.58710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
2.1960 2.1960 0.9269 1.1317 1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2813.43801562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37401866
PAW double counting = 5796.13814352 -5734.74921033
entropy T*S EENTRO = 0.02188634
eigenvalues EBANDS = -568.08469702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39124218 eV
energy without entropy = -90.41312852 energy(sigma->0) = -90.39853763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4539272E-02 (-0.1004942E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0459807 magnetization
Broyden mixing:
rms(total) = 0.11920E-01 rms(broyden)= 0.11913E-01
rms(prec ) = 0.33392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
2.6534 2.1287 1.0606 1.0606 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2814.09909132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29472098
PAW double counting = 5735.61398656 -5674.18702721
entropy T*S EENTRO = 0.02210198
eigenvalues EBANDS = -567.38710472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39578145 eV
energy without entropy = -90.41788343 energy(sigma->0) = -90.40314878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3025926E-02 (-0.5393963E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0474182 magnetization
Broyden mixing:
rms(total) = 0.12743E-01 rms(broyden)= 0.12739E-01
rms(prec ) = 0.23979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
2.7273 2.7273 1.1901 1.1901 0.9725 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2817.09377562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39390150
PAW double counting = 5742.18833543 -5680.75384899
entropy T*S EENTRO = 0.02184927
eigenvalues EBANDS = -564.50190123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39880738 eV
energy without entropy = -90.42065665 energy(sigma->0) = -90.40609047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3911956E-02 (-0.1959186E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0461885 magnetization
Broyden mixing:
rms(total) = 0.86570E-02 rms(broyden)= 0.86546E-02
rms(prec ) = 0.14979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
3.4103 2.2945 2.2945 0.9401 1.1013 1.1013 1.0493 1.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2818.32071408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38892870
PAW double counting = 5725.04365828 -5663.60272320
entropy T*S EENTRO = 0.02136605
eigenvalues EBANDS = -563.27986736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40271934 eV
energy without entropy = -90.42408539 energy(sigma->0) = -90.40984135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3138842E-02 (-0.1167737E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0448688 magnetization
Broyden mixing:
rms(total) = 0.61642E-02 rms(broyden)= 0.61626E-02
rms(prec ) = 0.93909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
4.4368 2.4579 2.4579 1.1744 1.1744 1.0744 0.9061 0.9856 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2819.67010142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43363216
PAW double counting = 5740.99652597 -5679.55609268
entropy T*S EENTRO = 0.02114642
eigenvalues EBANDS = -561.97760090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40585818 eV
energy without entropy = -90.42700460 energy(sigma->0) = -90.41290699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2076065E-02 (-0.3232438E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0446798 magnetization
Broyden mixing:
rms(total) = 0.34046E-02 rms(broyden)= 0.34039E-02
rms(prec ) = 0.55429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
5.6460 2.6990 2.2803 1.7351 1.0596 1.0596 1.1375 1.1375 0.9427 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2820.03714496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43564643
PAW double counting = 5737.16298838 -5675.72358739
entropy T*S EENTRO = 0.02114792
eigenvalues EBANDS = -561.61361689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40793424 eV
energy without entropy = -90.42908216 energy(sigma->0) = -90.41498355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1630847E-02 (-0.4858070E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0460768 magnetization
Broyden mixing:
rms(total) = 0.28847E-02 rms(broyden)= 0.28823E-02
rms(prec ) = 0.40779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8788
5.9762 2.8403 2.5128 1.6629 1.0760 1.0760 1.3450 1.1498 1.1498 0.9392
0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2819.92808284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41928646
PAW double counting = 5732.30827013 -5670.86659455
entropy T*S EENTRO = 0.02120723
eigenvalues EBANDS = -561.71028379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40956509 eV
energy without entropy = -90.43077232 energy(sigma->0) = -90.41663417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6864516E-03 (-0.1408940E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0454968 magnetization
Broyden mixing:
rms(total) = 0.11326E-02 rms(broyden)= 0.11315E-02
rms(prec ) = 0.16262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
6.2711 3.0968 2.2983 2.2983 1.7274 1.0800 1.0800 1.1428 1.1428 0.9991
0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2820.02038522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42275095
PAW double counting = 5735.97165770 -5674.53164775
entropy T*S EENTRO = 0.02110969
eigenvalues EBANDS = -561.62036917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41025154 eV
energy without entropy = -90.43136123 energy(sigma->0) = -90.41728810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3422834E-03 (-0.7272559E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0454428 magnetization
Broyden mixing:
rms(total) = 0.92085E-03 rms(broyden)= 0.92035E-03
rms(prec ) = 0.12163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9606
7.0739 3.8098 2.6073 2.1740 1.5103 1.0837 1.0837 1.1194 1.1194 0.9377
0.9377 1.0154 1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2819.97147656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41906670
PAW double counting = 5735.96277371 -5674.52243230
entropy T*S EENTRO = 0.02106921
eigenvalues EBANDS = -561.66622686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41059383 eV
energy without entropy = -90.43166304 energy(sigma->0) = -90.41761690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6068167E-04 (-0.4152011E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0454486 magnetization
Broyden mixing:
rms(total) = 0.54757E-03 rms(broyden)= 0.54756E-03
rms(prec ) = 0.75592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9913
7.2255 4.1110 2.5561 2.0620 1.6311 1.5262 1.5262 1.0933 1.0933 1.1369
1.1369 1.0015 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2819.97320970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41926405
PAW double counting = 5736.14775483 -5674.70753509
entropy T*S EENTRO = 0.02108809
eigenvalues EBANDS = -561.66464897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41065451 eV
energy without entropy = -90.43174260 energy(sigma->0) = -90.41768387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.8392775E-04 (-0.3217802E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0456015 magnetization
Broyden mixing:
rms(total) = 0.77998E-03 rms(broyden)= 0.77930E-03
rms(prec ) = 0.99209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9605
7.5565 4.3214 2.5955 2.5955 1.6214 1.4934 1.1130 1.1130 1.1417 1.1417
1.0519 1.0519 0.9196 0.8658 0.8243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2819.95653186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41844623
PAW double counting = 5735.43744900 -5673.99695174
entropy T*S EENTRO = 0.02112701
eigenvalues EBANDS = -561.68090934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41073844 eV
energy without entropy = -90.43186544 energy(sigma->0) = -90.41778077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1618742E-04 (-0.3121400E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0455785 magnetization
Broyden mixing:
rms(total) = 0.48897E-03 rms(broyden)= 0.48895E-03
rms(prec ) = 0.62237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
7.7491 4.6354 2.7267 2.5411 1.9395 1.5891 1.1060 1.1060 1.0637 1.0637
1.1349 1.1349 0.9214 0.9214 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2819.95401931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41844428
PAW double counting = 5735.60159530 -5674.16117973
entropy T*S EENTRO = 0.02110115
eigenvalues EBANDS = -561.68332859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41075462 eV
energy without entropy = -90.43185578 energy(sigma->0) = -90.41778834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8748164E-05 (-0.6350308E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0455785 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71148107
-Hartree energ DENC = -2819.95649087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41866224
PAW double counting = 5735.79109031 -5674.35071635
entropy T*S EENTRO = 0.02108011
eigenvalues EBANDS = -561.68102107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41076337 eV
energy without entropy = -90.43184348 energy(sigma->0) = -90.41779007
--------------------------------------------------------------------------------------------------------
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 -79.6703 2 -79.6040 3 -79.6408 4 -79.6579 5 -93.0797
6 -93.0745 7 -92.9793 8 -92.6980 9 -39.6204 10 -39.6077
11 -39.5727 12 -39.5964 13 -39.6058 14 -39.6524 15 -39.7406
16 -39.6244 17 -39.6289 18 -44.1192
E-fermi : -5.7595 XC(G=0): -2.6681 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2344 2.00000
2 -23.9785 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.567 0.035 0.020 -0.002 -0.045 -0.026 0.003
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-0.016 0.020 0.026 -10.256 0.068 -0.035 12.669 -0.091
0.002 -0.002 -0.049 0.068 -10.330 0.066 -0.091 12.767
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -92.07937 875.20835 65.58041 53.63498 -130.80289 -593.59443
Hartree 676.60872 1337.60844 805.74070 23.61190 -66.04980 -445.26505
E(xc) -204.34374 -203.66257 -204.23469 0.09239 -0.19898 -0.21196
Local -1171.21943 -2774.43897 -1448.54722 -74.77833 187.24584 1035.74064
n-local 15.89479 16.17458 16.91870 -0.28310 -0.15738 0.59478
augment 7.80263 7.00633 7.02756 -0.03844 0.48722 -0.21343
Kinetic 756.97842 731.58613 747.16435 -2.43309 9.53211 3.21270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8249258 -2.9846446 -2.8171302 -0.1936884 0.0561212 0.2632549
in kB -4.5260321 -4.7819300 -4.5135422 -0.3103232 0.0899161 0.4217810
external PRESSURE = -4.6071681 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.151E+03 0.556E+02 0.354E+02 -.163E+03 -.621E+02 -.696E+00 0.114E+02 0.652E+01 0.156E-03 -.286E-03 -.163E-03
-.156E+02 -.421E+02 0.127E+03 0.163E+00 0.387E+02 -.138E+03 0.155E+02 0.335E+01 0.110E+02 0.139E-04 -.437E-06 -.287E-05
0.460E+02 0.816E+02 -.153E+03 -.403E+02 -.888E+02 0.168E+03 -.574E+01 0.712E+01 -.157E+02 -.488E-03 0.311E-03 0.149E-03
-.648E+01 -.175E+03 -.198E+02 0.391E+02 0.190E+03 0.336E+02 -.324E+02 -.152E+02 -.134E+02 0.364E-04 0.783E-03 0.285E-03
0.939E+02 0.145E+03 0.449E+01 -.964E+02 -.148E+03 -.506E+01 0.261E+01 0.255E+01 0.437E+00 0.108E-03 -.164E-03 -.148E-03
-.154E+03 0.659E+02 0.299E+02 0.158E+03 -.666E+02 -.300E+02 -.402E+01 0.695E+00 0.357E-01 -.951E-04 -.215E-03 0.831E-04
0.942E+02 -.485E+02 -.136E+03 -.965E+02 0.502E+02 0.138E+03 0.229E+01 -.161E+01 -.199E+01 -.247E-03 0.577E-03 0.954E-04
-.488E+02 -.141E+03 0.442E+02 0.497E+02 0.144E+03 -.442E+02 -.907E+00 -.345E+01 0.612E-03 -.108E-03 0.231E-03 0.387E-04
0.305E+01 0.457E+02 -.206E+02 -.268E+01 -.485E+02 0.220E+02 -.380E+00 0.284E+01 -.144E+01 -.615E-04 -.160E-03 0.321E-04
0.437E+02 0.160E+02 0.277E+02 -.462E+02 -.160E+02 -.297E+02 0.246E+01 -.588E-02 0.197E+01 -.104E-03 -.162E-04 -.167E-04
-.295E+02 0.288E+02 0.347E+02 0.308E+02 -.305E+02 -.371E+02 -.127E+01 0.173E+01 0.234E+01 0.482E-04 -.792E-04 0.831E-05
-.441E+02 0.143E+01 -.272E+02 0.461E+02 -.926E+00 0.295E+02 -.209E+01 -.513E+00 -.226E+01 0.830E-04 -.157E-04 0.360E-04
0.495E+02 -.634E+01 -.136E+02 -.527E+02 0.640E+01 0.137E+02 0.315E+01 -.888E-01 -.289E-01 -.737E-04 0.541E-04 0.349E-04
-.765E+01 -.141E+02 -.470E+02 0.899E+01 0.148E+02 0.499E+02 -.134E+01 -.712E+00 -.287E+01 -.359E-04 0.907E-04 0.611E-04
0.243E+02 -.299E+02 0.195E+02 -.271E+02 0.314E+02 -.202E+02 0.269E+01 -.142E+01 0.723E+00 -.503E-04 0.978E-04 0.209E-04
-.289E+02 -.187E+02 0.299E+02 0.310E+02 0.193E+02 -.321E+02 -.209E+01 -.577E+00 0.221E+01 0.157E-04 0.749E-04 -.515E-04
-.239E+02 -.274E+02 -.241E+02 0.250E+02 0.285E+02 0.269E+02 -.109E+01 -.107E+01 -.273E+01 -.429E-04 0.757E-04 0.282E-04
0.581E+02 -.367E+02 0.759E+02 -.627E+02 0.385E+02 -.834E+02 0.439E+01 -.174E+01 0.715E+01 0.453E-04 0.540E-04 0.162E-03
-----------------------------------------------------------------------------------------------
0.189E+02 -.335E+01 0.804E+01 0.284E-13 -.107E-12 0.284E-13 -.189E+02 0.335E+01 -.804E+01 -.799E-03 0.141E-02 0.652E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56092 2.66974 4.89814 0.091996 0.048964 0.011559
5.34184 4.94625 3.68440 0.029150 -0.001522 0.008110
3.04155 3.52114 6.98610 0.031166 0.004491 0.031294
3.12268 6.18235 6.31376 0.276226 -0.100784 0.392887
3.23514 2.38862 5.82031 0.076683 -0.073174 -0.126383
5.83356 3.50709 4.29916 0.037752 -0.027940 -0.005015
2.56102 5.04339 7.37994 0.023410 0.093755 -0.106677
5.63998 6.57080 3.61638 0.028787 -0.112885 0.014658
3.40797 1.07276 6.48806 -0.006378 0.018087 0.010158
2.06762 2.39763 4.89787 -0.086559 -0.002761 0.014024
6.42828 2.69356 3.20212 -0.055696 0.021559 0.029806
6.83191 3.75640 5.38145 -0.039654 -0.012647 0.020806
1.07504 5.08311 7.38954 -0.094505 -0.029628 0.049834
3.16999 5.36869 8.69004 0.004441 0.019911 0.010126
4.35680 7.24176 3.27987 -0.057815 0.066542 -0.005814
6.64774 6.84729 2.55174 -0.011956 0.012685 -0.044887
6.16798 7.07931 4.91337 -0.006922 -0.003044 0.044236
2.61084 6.35529 5.51833 -0.240126 0.078390 -0.348722
-----------------------------------------------------------------------------------
total drift: 0.000939 -0.002910 -0.002230
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4107633707 eV
energy without entropy= -90.4318434821 energy(sigma->0) = -90.41779007
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.983 0.004 4.220
2 1.234 2.971 0.005 4.211
3 1.236 2.977 0.005 4.218
4 1.245 2.950 0.011 4.205
5 0.670 0.959 0.312 1.940
6 0.668 0.957 0.310 1.935
7 0.675 0.962 0.299 1.937
8 0.688 0.978 0.202 1.868
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 156.828
User time (sec): 156.024
System time (sec): 0.804
Elapsed time (sec): 156.941
Maximum memory used (kb): 886404.
Average memory used (kb): N/A
Minor page faults: 170645
Major page faults: 0
Voluntary context switches: 2422