./iterations/neb0_image04_iter101_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 01:11:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.234 0.489- 5 1.64 6 1.65
2 0.518 0.486 0.403- 6 1.64 8 1.65
3 0.322 0.357 0.681- 7 1.64 5 1.65
4 0.343 0.604 0.578- 18 0.97 7 1.66
5 0.329 0.229 0.577- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.278 0.513 0.702- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.528 0.650 0.401- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.330 0.103 0.658- 5 1.49
10 0.212 0.233 0.485- 5 1.50
11 0.645 0.284 0.319- 6 1.48
12 0.683 0.351 0.551- 6 1.49
13 0.131 0.532 0.693- 7 1.49
14 0.342 0.560 0.827- 7 1.48
15 0.405 0.734 0.394- 8 1.49
16 0.594 0.682 0.271- 8 1.50
17 0.606 0.701 0.519- 8 1.50
18 0.295 0.680 0.543- 4 0.97
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)
0.467294270 0.233755080 0.489373090
0.517953200 0.485700050 0.403107790
0.322214810 0.356833550 0.681341520
0.343068200 0.603589850 0.577905150
0.329301940 0.228617470 0.577326020
0.583426380 0.340531810 0.440621180
0.278485650 0.513227640 0.701656080
0.527588790 0.650422260 0.400870000
0.329652580 0.103173120 0.657781250
0.211615820 0.233071580 0.485168200
0.645285490 0.283875760 0.318821850
0.683065460 0.351285800 0.551098140
0.130750610 0.531966050 0.693331920
0.341575770 0.560353680 0.827093960
0.404594780 0.733588110 0.393854290
0.593802590 0.682162620 0.270542640
0.605727350 0.700739240 0.518645660
0.294682420 0.679624300 0.542519230
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)
0.46729427 0.23375508 0.48937309
0.51795320 0.48570005 0.40310779
0.32221481 0.35683355 0.68134152
0.34306820 0.60358985 0.57790515
0.32930194 0.22861747 0.57732602
0.58342638 0.34053181 0.44062118
0.27848565 0.51322764 0.70165608
0.52758879 0.65042226 0.40087000
0.32965258 0.10317312 0.65778125
0.21161582 0.23307158 0.48516820
0.64528549 0.28387576 0.31882185
0.68306546 0.35128580 0.55109814
0.13075061 0.53196605 0.69333192
0.34157577 0.56035368 0.82709396
0.40459478 0.73358811 0.39385429
0.59380259 0.68216262 0.27054264
0.60572735 0.70073924 0.51864566
0.29468242 0.67962430 0.54251923
position of ions in cartesian coordinates (Angst):
4.67294270 2.33755080 4.89373090
5.17953200 4.85700050 4.03107790
3.22214810 3.56833550 6.81341520
3.43068200 6.03589850 5.77905150
3.29301940 2.28617470 5.77326020
5.83426380 3.40531810 4.40621180
2.78485650 5.13227640 7.01656080
5.27588790 6.50422260 4.00870000
3.29652580 1.03173120 6.57781250
2.11615820 2.33071580 4.85168200
6.45285490 2.83875760 3.18821850
6.83065460 3.51285800 5.51098140
1.30750610 5.31966050 6.93331920
3.41575770 5.60353680 8.27093960
4.04594780 7.33588110 3.93854290
5.93802590 6.82162620 2.70542640
6.05727350 7.00739240 5.18645660
2.94682420 6.79624300 5.42519230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4056 (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) : 0.3702790E+03 (-0.1431298E+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 = 1046.77821391
-Hartree energ DENC = -2839.96438112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20992830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00034566
eigenvalues EBANDS = -269.46988752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.27903723 eV
energy without entropy = 370.27869157 energy(sigma->0) = 370.27892201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3659879E+03 (-0.3530973E+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 = 1046.77821391
-Hartree energ DENC = -2839.96438112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20992830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00334129
eigenvalues EBANDS = -635.46073946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.29118092 eV
energy without entropy = 4.28783963 energy(sigma->0) = 4.29006716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9956886E+02 (-0.9924827E+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 = 1046.77821391
-Hartree energ DENC = -2839.96438112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20992830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02248684
eigenvalues EBANDS = -735.04874133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27767540 eV
energy without entropy = -95.30016224 energy(sigma->0) = -95.28517102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4538877E+01 (-0.4528335E+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 = 1046.77821391
-Hartree energ DENC = -2839.96438112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20992830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03394988
eigenvalues EBANDS = -739.59908129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81655232 eV
energy without entropy = -99.85050220 energy(sigma->0) = -99.82786895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8901568E-01 (-0.8897581E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6681398 magnetization
Broyden mixing:
rms(total) = 0.22142E+01 rms(broyden)= 0.22132E+01
rms(prec ) = 0.27223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -2839.96438112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20992830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03314356
eigenvalues EBANDS = -739.68729064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90556800 eV
energy without entropy = -99.93871156 energy(sigma->0) = -99.91661585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8492331E+01 (-0.2996663E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1137391 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11582E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -2942.13089527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.84468197
PAW double counting = 3096.07989632 -3034.47726942
entropy T*S EENTRO = 0.02257838
eigenvalues EBANDS = -634.16559389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41323680 eV
energy without entropy = -91.43581519 energy(sigma->0) = -91.42076293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8512160E+00 (-0.1728016E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0271411 magnetization
Broyden mixing:
rms(total) = 0.47885E+00 rms(broyden)= 0.47879E+00
rms(prec ) = 0.58788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.1263 1.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -2968.97863719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94561590
PAW double counting = 4710.53178016 -4649.04880945
entropy T*S EENTRO = 0.01882584
eigenvalues EBANDS = -608.44416122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56202084 eV
energy without entropy = -90.58084669 energy(sigma->0) = -90.56829612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3975815E+00 (-0.5563872E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0483071 magnetization
Broyden mixing:
rms(total) = 0.16383E+00 rms(broyden)= 0.16382E+00
rms(prec ) = 0.22918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1881 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -2984.70678464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19950656
PAW double counting = 5425.62799470 -5364.15182299
entropy T*S EENTRO = 0.01580859
eigenvalues EBANDS = -593.56250671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16443938 eV
energy without entropy = -90.18024797 energy(sigma->0) = -90.16970891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9451199E-01 (-0.1326218E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0518793 magnetization
Broyden mixing:
rms(total) = 0.43687E-01 rms(broyden)= 0.43665E-01
rms(prec ) = 0.91551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
2.4114 1.1070 1.1070 1.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3000.93845726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20318730
PAW double counting = 5708.93667701 -5647.51218153
entropy T*S EENTRO = 0.01354888
eigenvalues EBANDS = -578.18606689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06992739 eV
energy without entropy = -90.08347627 energy(sigma->0) = -90.07444368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9357022E-02 (-0.5881898E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0400340 magnetization
Broyden mixing:
rms(total) = 0.35230E-01 rms(broyden)= 0.35214E-01
rms(prec ) = 0.59578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
2.3315 2.3315 0.9386 1.1516 1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3010.85132681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60511260
PAW double counting = 5742.07371034 -5680.66410188
entropy T*S EENTRO = 0.01246557
eigenvalues EBANDS = -568.64979529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06057036 eV
energy without entropy = -90.07303594 energy(sigma->0) = -90.06472556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4108616E-02 (-0.1404280E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0463299 magnetization
Broyden mixing:
rms(total) = 0.13988E-01 rms(broyden)= 0.13983E-01
rms(prec ) = 0.33247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
2.6399 2.1436 0.9713 1.2260 1.1818 1.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3011.45646980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50032188
PAW double counting = 5669.91297416 -5608.45670976
entropy T*S EENTRO = 0.01255250
eigenvalues EBANDS = -567.99071306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06467898 eV
energy without entropy = -90.07723148 energy(sigma->0) = -90.06886315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2061026E-02 (-0.5045774E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0476566 magnetization
Broyden mixing:
rms(total) = 0.13963E-01 rms(broyden)= 0.13959E-01
rms(prec ) = 0.24933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
2.6996 2.6996 0.9513 1.1991 1.1991 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3014.27449316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59517587
PAW double counting = 5680.63461517 -5619.17263470
entropy T*S EENTRO = 0.01246375
eigenvalues EBANDS = -565.27523204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06674001 eV
energy without entropy = -90.07920376 energy(sigma->0) = -90.07089459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3392365E-02 (-0.2156556E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0454218 magnetization
Broyden mixing:
rms(total) = 0.77053E-02 rms(broyden)= 0.77033E-02
rms(prec ) = 0.15103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7331
3.9195 2.4400 2.2861 0.9338 1.0902 1.0902 1.0527 1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3015.49825275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60006784
PAW double counting = 5672.61610557 -5611.15182638
entropy T*S EENTRO = 0.01227511
eigenvalues EBANDS = -564.06186687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07013237 eV
energy without entropy = -90.08240748 energy(sigma->0) = -90.07422407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3729784E-02 (-0.1385251E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0443392 magnetization
Broyden mixing:
rms(total) = 0.65028E-02 rms(broyden)= 0.65008E-02
rms(prec ) = 0.96684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
4.4265 2.4236 2.4236 1.1744 1.1744 1.0538 0.8864 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.07737340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64238374
PAW double counting = 5686.36845484 -5624.90365757
entropy T*S EENTRO = 0.01222411
eigenvalues EBANDS = -562.52925899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07386215 eV
energy without entropy = -90.08608627 energy(sigma->0) = -90.07793686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.2341008E-02 (-0.3179198E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0439484 magnetization
Broyden mixing:
rms(total) = 0.41325E-02 rms(broyden)= 0.41319E-02
rms(prec ) = 0.63586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
5.7234 2.7101 2.1750 1.6507 1.0892 1.0892 1.1298 1.1298 0.9362 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.36722733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64346271
PAW double counting = 5682.78897221 -5621.32604237
entropy T*S EENTRO = 0.01224837
eigenvalues EBANDS = -562.24098186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07620316 eV
energy without entropy = -90.08845153 energy(sigma->0) = -90.08028595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1672772E-02 (-0.6681790E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0455095 magnetization
Broyden mixing:
rms(total) = 0.33074E-02 rms(broyden)= 0.33039E-02
rms(prec ) = 0.46202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9055
6.1605 2.9644 2.4981 1.8719 1.1093 1.1093 1.1698 1.1698 1.0624 0.9226
0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.24233131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62606189
PAW double counting = 5676.85587239 -5615.39013536
entropy T*S EENTRO = 0.01228515
eigenvalues EBANDS = -562.35299380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07787593 eV
energy without entropy = -90.09016109 energy(sigma->0) = -90.08197099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.9666706E-03 (-0.2194680E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0451799 magnetization
Broyden mixing:
rms(total) = 0.14267E-02 rms(broyden)= 0.14258E-02
rms(prec ) = 0.18561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9640
6.7805 3.5138 2.5178 2.1355 1.1062 1.1062 1.4005 1.1614 1.1614 0.9542
0.9157 0.8145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.31732348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62766183
PAW double counting = 5680.43054531 -5618.96640946
entropy T*S EENTRO = 0.01225136
eigenvalues EBANDS = -562.27893327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07884261 eV
energy without entropy = -90.09109396 energy(sigma->0) = -90.08292639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3225913E-03 (-0.4963900E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0452050 magnetization
Broyden mixing:
rms(total) = 0.75340E-03 rms(broyden)= 0.75299E-03
rms(prec ) = 0.99314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0413
7.3296 4.0139 2.5791 2.5791 1.7893 1.0915 1.0915 1.1451 1.1451 1.0079
1.0079 0.8783 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.27577317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62462293
PAW double counting = 5680.19092616 -5618.72648975
entropy T*S EENTRO = 0.01225913
eigenvalues EBANDS = -562.31807560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07916520 eV
energy without entropy = -90.09142433 energy(sigma->0) = -90.08325157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1708052E-03 (-0.2550620E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0450855 magnetization
Broyden mixing:
rms(total) = 0.37710E-03 rms(broyden)= 0.37699E-03
rms(prec ) = 0.47306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0377
7.5424 4.3986 2.6953 2.4228 1.9059 1.1052 1.1052 1.3558 1.1803 1.1803
0.9726 0.9726 0.8651 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.26088220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62461857
PAW double counting = 5681.44927761 -5619.98485381
entropy T*S EENTRO = 0.01226173
eigenvalues EBANDS = -562.33312301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07933600 eV
energy without entropy = -90.09159773 energy(sigma->0) = -90.08342325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3673020E-04 (-0.3209263E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0450462 magnetization
Broyden mixing:
rms(total) = 0.34623E-03 rms(broyden)= 0.34620E-03
rms(prec ) = 0.41654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0599
7.7674 4.6346 2.8040 2.3514 2.3514 1.7997 1.1010 1.1010 1.1425 1.1425
1.0130 1.0130 0.9169 0.9169 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.26774977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62518006
PAW double counting = 5681.75460151 -5620.29025356
entropy T*S EENTRO = 0.01225901
eigenvalues EBANDS = -562.32677510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07937273 eV
energy without entropy = -90.09163175 energy(sigma->0) = -90.08345907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2273936E-04 (-0.3139455E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0450544 magnetization
Broyden mixing:
rms(total) = 0.20137E-03 rms(broyden)= 0.20134E-03
rms(prec ) = 0.25111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0105
7.8268 4.7435 2.9377 2.5323 2.1546 1.6957 1.0861 1.0861 1.1104 1.1104
1.1275 1.1275 0.9457 0.9457 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.26986046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62524911
PAW double counting = 5681.32411564 -5619.85968351
entropy T*S EENTRO = 0.01226067
eigenvalues EBANDS = -562.32484202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07939547 eV
energy without entropy = -90.09165614 energy(sigma->0) = -90.08348236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3449180E-05 (-0.1652336E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0450544 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.77821391
-Hartree energ DENC = -3017.26473713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62492293
PAW double counting = 5681.07777400 -5619.61324793
entropy T*S EENTRO = 0.01226284
eigenvalues EBANDS = -562.32973874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07939892 eV
energy without entropy = -90.09166176 energy(sigma->0) = -90.08348653
--------------------------------------------------------------------------------------------------------
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 -79.6061 2 -79.4688 3 -79.7951 4 -79.8596 5 -93.1551
6 -92.9909 7 -93.1770 8 -92.5506 9 -39.6971 10 -39.6266
11 -39.5140 12 -39.5286 13 -39.8468 14 -39.7432 15 -39.6002
16 -39.1265 17 -39.3733 18 -44.1979
E-fermi : -5.5934 XC(G=0): -2.6186 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4290 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.743 20.543 0.060 0.025 -0.017 -0.075 -0.032 0.021
-0.047 0.060 -10.245 0.018 -0.044 12.654 -0.024 0.058
-0.020 0.025 0.018 -10.237 0.062 -0.024 12.644 -0.083
0.013 -0.017 -0.044 0.062 -10.315 0.058 -0.083 12.748
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-0.016 0.021 0.058 -0.083 12.748 -0.079 0.111 -15.675
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.069 -0.046 0.066 0.028 -0.018
0.570 0.140 0.153 0.064 -0.042 0.030 0.013 -0.008
0.163 0.153 2.286 -0.039 0.084 0.296 -0.026 0.060
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-0.018 -0.008 0.060 -0.084 0.393 0.017 -0.023 0.072
------------------------ 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 -60.35321 1216.57799 -109.44872 -46.45420 -129.23377 -680.62981
Hartree 708.69796 1602.31447 706.25447 -22.52649 -68.22814 -492.12294
E(xc) -204.40146 -203.54087 -204.50616 -0.06063 -0.25325 -0.46651
Local -1234.13984 -3363.23662 -1191.97638 60.68190 186.95747 1162.68653
n-local 15.08704 16.89551 16.03269 -1.49923 -0.09619 1.28749
augment 7.78377 5.97556 8.08738 0.70314 0.60897 0.16902
Kinetic 758.06077 713.68678 766.10500 9.47947 10.19611 7.51479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7319080 -3.7941214 -1.9186739 0.3239613 -0.0488009 -1.5614343
in kB -2.7748238 -6.0788553 -3.0740558 0.5190435 -0.0781876 -2.5016947
external PRESSURE = -3.9759116 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
-----------------------------------------------------------------------------------------------
-.535E+02 0.195E+03 0.648E+02 0.588E+02 -.214E+03 -.729E+02 -.530E+01 0.193E+02 0.804E+01 0.199E-03 -.589E-03 -.252E-03
-.451E+02 -.344E+02 0.140E+03 0.309E+02 0.311E+02 -.147E+03 0.142E+02 0.315E+01 0.727E+01 0.800E-03 0.411E-03 0.298E-03
0.558E+02 0.752E+02 -.177E+03 -.480E+02 -.820E+02 0.193E+03 -.784E+01 0.671E+01 -.161E+02 0.149E-04 -.283E-03 0.857E-04
0.333E+02 -.137E+03 -.121E+02 -.269E+01 0.123E+03 0.394E+01 -.307E+02 0.138E+02 0.850E+01 0.705E-03 0.209E-03 -.114E-03
0.113E+03 0.145E+03 -.874E+01 -.115E+03 -.148E+03 0.784E+01 0.207E+01 0.241E+01 0.915E+00 -.742E-04 -.112E-03 0.457E-04
-.169E+03 0.589E+02 0.430E+02 0.173E+03 -.596E+02 -.436E+02 -.410E+01 0.708E+00 0.555E+00 0.431E-03 -.810E-03 0.102E-03
0.108E+03 -.667E+02 -.144E+03 -.109E+03 0.691E+02 0.146E+03 0.163E+01 -.226E+01 -.187E+01 0.230E-03 0.256E-03 -.349E-03
-.561E+02 -.147E+03 0.602E+02 0.589E+02 0.152E+03 -.619E+02 -.241E+01 -.482E+01 0.169E+01 0.188E-05 0.952E-03 0.803E-04
0.924E+01 0.431E+02 -.256E+02 -.920E+01 -.457E+02 0.273E+02 -.154E-01 0.267E+01 -.171E+01 -.235E-04 -.637E-04 -.208E-04
0.454E+02 0.157E+02 0.271E+02 -.478E+02 -.156E+02 -.289E+02 0.245E+01 -.846E-01 0.194E+01 -.340E-04 -.397E-04 -.121E-04
-.320E+02 0.220E+02 0.402E+02 0.334E+02 -.233E+02 -.430E+02 -.134E+01 0.123E+01 0.267E+01 0.615E-04 -.101E-03 -.286E-04
-.469E+02 0.442E+01 -.272E+02 0.489E+02 -.408E+01 0.295E+02 -.209E+01 -.187E+00 -.232E+01 0.830E-04 -.440E-04 0.118E-04
0.511E+02 -.110E+02 -.118E+02 -.542E+02 0.113E+02 0.118E+02 0.310E+01 -.401E+00 0.209E+00 -.528E-04 0.839E-05 0.121E-04
-.787E+01 -.197E+02 -.488E+02 0.916E+01 0.207E+02 0.517E+02 -.143E+01 -.105E+01 -.271E+01 0.143E-04 0.498E-04 0.315E-04
0.206E+02 -.378E+02 0.224E+02 -.232E+02 0.395E+02 -.228E+02 0.242E+01 -.181E+01 0.212E+00 0.612E-04 0.360E-04 0.332E-04
-.221E+02 -.212E+02 0.385E+02 0.236E+02 0.219E+02 -.411E+02 -.130E+01 -.646E+00 0.268E+01 0.497E-05 0.861E-04 0.805E-05
-.337E+02 -.288E+02 -.222E+02 0.353E+02 0.298E+02 0.244E+02 -.155E+01 -.104E+01 -.242E+01 -.609E-04 0.507E-04 -.447E-04
0.582E+02 -.869E+02 0.311E+02 -.624E+02 0.935E+02 -.343E+02 0.399E+01 -.663E+01 0.324E+01 0.298E-03 -.337E-03 0.180E-03
-----------------------------------------------------------------------------------------------
0.282E+02 -.310E+02 -.108E+02 0.568E-13 -.995E-13 0.000E+00 -.283E+02 0.310E+02 0.108E+02 0.266E-02 -.320E-03 0.661E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67294 2.33755 4.89373 0.045707 0.126347 -0.064956
5.17953 4.85700 4.03108 -0.028230 -0.106913 -0.035567
3.22215 3.56834 6.81342 -0.072228 -0.081219 -0.031481
3.43068 6.03590 5.77905 -0.099385 -0.104246 0.326812
3.29302 2.28617 5.77326 -0.144362 0.023070 0.018359
5.83426 3.40532 4.40621 -0.064772 -0.051280 -0.012151
2.78486 5.13228 7.01656 0.070978 0.181814 -0.158982
5.27589 6.50422 4.00870 0.461418 0.204629 -0.050533
3.29653 1.03173 6.57781 0.019869 0.089455 -0.012797
2.11616 2.33072 4.85168 0.061084 0.008502 0.053377
6.45285 2.83876 3.18822 0.053044 -0.082331 -0.106064
6.83065 3.51286 5.51098 -0.011801 0.145141 -0.007355
1.30751 5.31966 6.93332 -0.039897 -0.104947 0.201281
3.41576 5.60354 8.27094 -0.134459 -0.090117 0.193665
4.04595 7.33588 3.93854 -0.213301 -0.115638 -0.221141
5.93803 6.82163 2.70543 0.216753 0.025450 0.072758
6.05727 7.00739 5.18646 0.031640 -0.070232 -0.200413
2.94682 6.79624 5.42519 -0.152060 0.002512 0.035188
-----------------------------------------------------------------------------------
total drift: -0.013929 0.002732 0.004172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0793989205 eV
energy without entropy= -90.0916617622 energy(sigma->0) = -90.08348653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.979 0.005 4.216
3 1.236 2.973 0.005 4.213
4 1.245 2.958 0.010 4.213
5 0.671 0.954 0.304 1.929
6 0.670 0.957 0.307 1.934
7 0.675 0.962 0.299 1.936
8 0.681 0.963 0.209 1.853
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.573
User time (sec): 157.745
System time (sec): 0.828
Elapsed time (sec): 158.749
Maximum memory used (kb): 891224.
Average memory used (kb): N/A
Minor page faults: 171757
Major page faults: 0
Voluntary context switches: 3614