iterations/neb0_image02_iter205_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 06:03:30
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 0.462 0.258 0.491- 6 1.63 5 1.64
2 0.529 0.489 0.368- 6 1.64 8 1.65
3 0.316 0.359 0.696- 5 1.64 7 1.65
4 0.265 0.611 0.603- 18 0.96 7 1.65
5 0.328 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.248 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.556 0.651 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.341 0.110 0.656- 5 1.49
10 0.209 0.241 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.683 0.376 0.536- 6 1.49
13 0.101 0.490 0.744- 7 1.48
14 0.314 0.555 0.852- 7 1.49
15 0.431 0.717 0.314- 8 1.49
16 0.666 0.681 0.263- 8 1.49
17 0.593 0.705 0.495- 8 1.50
18 0.340 0.671 0.597- 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)
0.461601420 0.258054090 0.491367100
0.528968880 0.488650990 0.368269730
0.315913980 0.358876460 0.696312690
0.265213360 0.611244840 0.602722920
0.327852320 0.239528890 0.584207290
0.584265840 0.346508670 0.429369160
0.247912350 0.505379690 0.728696520
0.556221240 0.650765660 0.359318610
0.340882610 0.109962590 0.656003640
0.208555290 0.241160080 0.495133240
0.643578800 0.268049640 0.318592310
0.683491060 0.376338370 0.536283220
0.101162610 0.489726440 0.744051230
0.314435130 0.554693720 0.852201090
0.430659250 0.717169170 0.314208100
0.666328480 0.680582850 0.262758490
0.592883240 0.704550400 0.494600650
0.340160300 0.671275440 0.596962100
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)
0.46160142 0.25805409 0.49136710
0.52896888 0.48865099 0.36826973
0.31591398 0.35887646 0.69631269
0.26521336 0.61124484 0.60272292
0.32785232 0.23952889 0.58420729
0.58426584 0.34650867 0.42936916
0.24791235 0.50537969 0.72869652
0.55622124 0.65076566 0.35931861
0.34088261 0.10996259 0.65600364
0.20855529 0.24116008 0.49513324
0.64357880 0.26804964 0.31859231
0.68349106 0.37633837 0.53628322
0.10116261 0.48972644 0.74405123
0.31443513 0.55469372 0.85220109
0.43065925 0.71716917 0.31420810
0.66632848 0.68058285 0.26275849
0.59288324 0.70455040 0.49460065
0.34016030 0.67127544 0.59696210
position of ions in cartesian coordinates (Angst):
4.61601420 2.58054090 4.91367100
5.28968880 4.88650990 3.68269730
3.15913980 3.58876460 6.96312690
2.65213360 6.11244840 6.02722920
3.27852320 2.39528890 5.84207290
5.84265840 3.46508670 4.29369160
2.47912350 5.05379690 7.28696520
5.56221240 6.50765660 3.59318610
3.40882610 1.09962590 6.56003640
2.08555290 2.41160080 4.95133240
6.43578800 2.68049640 3.18592310
6.83491060 3.76338370 5.36283220
1.01162610 4.89726440 7.44051230
3.14435130 5.54693720 8.52201090
4.30659250 7.17169170 3.14208100
6.66328480 6.80582850 2.62758490
5.92883240 7.04550400 4.94600650
3.40160300 6.71275440 5.96962100
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3669206E+03 (-0.1429880E+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 = 853.29645393
-Hartree energ DENC = -2647.31482164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84550440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00429068
eigenvalues EBANDS = -271.63563395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.92061141 eV
energy without entropy = 366.91632073 energy(sigma->0) = 366.91918119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3648171E+03 (-0.3528205E+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 = 853.29645393
-Hartree energ DENC = -2647.31482164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84550440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00202527
eigenvalues EBANDS = -636.45046269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.10351726 eV
energy without entropy = 2.10149199 energy(sigma->0) = 2.10284217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9775822E+02 (-0.9742754E+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 = 853.29645393
-Hartree energ DENC = -2647.31482164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84550440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02090996
eigenvalues EBANDS = -734.22756383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65469919 eV
energy without entropy = -95.67560915 energy(sigma->0) = -95.66166918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4599226E+01 (-0.4588570E+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 = 853.29645393
-Hartree energ DENC = -2647.31482164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84550440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02856741
eigenvalues EBANDS = -738.83444691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25392481 eV
energy without entropy = -100.28249222 energy(sigma->0) = -100.26344728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8968734E-01 (-0.8964949E-01)
number of electron 50.0000066 magnetization
augmentation part 2.6745204 magnetization
Broyden mixing:
rms(total) = 0.22246E+01 rms(broyden)= 0.22236E+01
rms(prec ) = 0.27363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2647.31482164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84550440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02818948
eigenvalues EBANDS = -738.92375631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34361215 eV
energy without entropy = -100.37180163 energy(sigma->0) = -100.35300864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8668224E+01 (-0.3097627E+01)
number of electron 50.0000056 magnetization
augmentation part 2.1120499 magnetization
Broyden mixing:
rms(total) = 0.11723E+01 rms(broyden)= 0.11719E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2750.59121426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62895143
PAW double counting = 3107.18088725 -3045.60067015
entropy T*S EENTRO = 0.02369748
eigenvalues EBANDS = -632.24864488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67538800 eV
energy without entropy = -91.69908548 energy(sigma->0) = -91.68328716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8199681E+00 (-0.1835077E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0235213 magnetization
Broyden mixing:
rms(total) = 0.48432E+00 rms(broyden)= 0.48425E+00
rms(prec ) = 0.59063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1448 1.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2776.99340040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73344530
PAW double counting = 4741.63081120 -4680.16434260
entropy T*S EENTRO = 0.02228628
eigenvalues EBANDS = -607.01582486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85541995 eV
energy without entropy = -90.87770623 energy(sigma->0) = -90.86284871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3809915E+00 (-0.5498176E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0469366 magnetization
Broyden mixing:
rms(total) = 0.16982E+00 rms(broyden)= 0.16981E+00
rms(prec ) = 0.23065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2018 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2791.77883262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96049144
PAW double counting = 5448.22791204 -5386.76240458
entropy T*S EENTRO = 0.02144869
eigenvalues EBANDS = -593.07464852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47442842 eV
energy without entropy = -90.49587711 energy(sigma->0) = -90.48157799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8625732E-01 (-0.1373676E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0505698 magnetization
Broyden mixing:
rms(total) = 0.42843E-01 rms(broyden)= 0.42820E-01
rms(prec ) = 0.85061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.3957 1.1076 1.1076 1.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2807.81923124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00016037
PAW double counting = 5761.07790735 -5699.66830866
entropy T*S EENTRO = 0.02110438
eigenvalues EBANDS = -577.93140843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38817111 eV
energy without entropy = -90.40927549 energy(sigma->0) = -90.39520590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5129687E-02 (-0.4964731E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0395430 magnetization
Broyden mixing:
rms(total) = 0.33089E-01 rms(broyden)= 0.33074E-01
rms(prec ) = 0.54967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.2569 2.2569 0.9252 1.1287 1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2816.69967654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37838589
PAW double counting = 5799.52337359 -5738.12938588
entropy T*S EENTRO = 0.02077951
eigenvalues EBANDS = -569.40812311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38304142 eV
energy without entropy = -90.40382093 energy(sigma->0) = -90.38996792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3682657E-02 (-0.8125307E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0428719 magnetization
Broyden mixing:
rms(total) = 0.12013E-01 rms(broyden)= 0.12011E-01
rms(prec ) = 0.31235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
2.6607 2.0309 1.0486 1.1206 1.2075 1.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2817.19705616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30045389
PAW double counting = 5741.97040023 -5680.54051825
entropy T*S EENTRO = 0.02069905
eigenvalues EBANDS = -568.87230796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38672408 eV
energy without entropy = -90.40742312 energy(sigma->0) = -90.39362376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2980355E-02 (-0.6731691E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0464779 magnetization
Broyden mixing:
rms(total) = 0.13512E-01 rms(broyden)= 0.13504E-01
rms(prec ) = 0.23921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.6378 2.6378 0.9716 1.1452 1.1452 1.0349 1.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2819.71660403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37926810
PAW double counting = 5744.24884751 -5682.80819112
entropy T*S EENTRO = 0.02044309
eigenvalues EBANDS = -566.44507311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38970443 eV
energy without entropy = -90.41014752 energy(sigma->0) = -90.39651879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2578523E-02 (-0.1909175E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0444726 magnetization
Broyden mixing:
rms(total) = 0.82275E-02 rms(broyden)= 0.82253E-02
rms(prec ) = 0.15264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
3.3596 2.5156 2.0672 0.9312 1.0849 1.0849 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2820.72129400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37541752
PAW double counting = 5728.10693508 -5666.66400719
entropy T*S EENTRO = 0.02043840
eigenvalues EBANDS = -565.44137788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39228295 eV
energy without entropy = -90.41272135 energy(sigma->0) = -90.39909575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3231306E-02 (-0.1392578E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0431341 magnetization
Broyden mixing:
rms(total) = 0.70851E-02 rms(broyden)= 0.70828E-02
rms(prec ) = 0.10346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
4.2735 2.4364 2.4364 1.1603 1.1603 1.0587 0.8896 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.26253959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41810871
PAW double counting = 5739.58561722 -5678.14276923
entropy T*S EENTRO = 0.02032507
eigenvalues EBANDS = -563.94586157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39551426 eV
energy without entropy = -90.41583933 energy(sigma->0) = -90.40228928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1806725E-02 (-0.3098203E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0423901 magnetization
Broyden mixing:
rms(total) = 0.52674E-02 rms(broyden)= 0.52667E-02
rms(prec ) = 0.75546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7870
5.1910 2.6791 2.3624 1.4613 1.0571 1.0571 1.0891 1.0891 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.73263296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42901463
PAW double counting = 5741.07935327 -5679.63846557
entropy T*S EENTRO = 0.02026965
eigenvalues EBANDS = -563.48646514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39732098 eV
energy without entropy = -90.41759063 energy(sigma->0) = -90.40407753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1500631E-02 (-0.1059295E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0447573 magnetization
Broyden mixing:
rms(total) = 0.40597E-02 rms(broyden)= 0.40541E-02
rms(prec ) = 0.55379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
5.9043 2.7945 2.5795 1.7722 1.0249 1.0249 1.1356 1.1356 0.9884 0.9884
0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.57624250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40841205
PAW double counting = 5733.64061590 -5672.19492126
entropy T*S EENTRO = 0.02026877
eigenvalues EBANDS = -563.62855970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39882162 eV
energy without entropy = -90.41909039 energy(sigma->0) = -90.40557787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6665943E-03 (-0.1565850E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0443956 magnetization
Broyden mixing:
rms(total) = 0.26257E-02 rms(broyden)= 0.26255E-02
rms(prec ) = 0.32822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
6.1573 2.8895 2.2292 2.2292 1.0471 1.0471 1.1729 1.1729 1.0170 1.0170
0.9361 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.67713333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41097261
PAW double counting = 5736.52588538 -5675.08193379
entropy T*S EENTRO = 0.02029081
eigenvalues EBANDS = -563.52917501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39948821 eV
energy without entropy = -90.41977902 energy(sigma->0) = -90.40625181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2980566E-03 (-0.7821928E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0442379 magnetization
Broyden mixing:
rms(total) = 0.10174E-02 rms(broyden)= 0.10165E-02
rms(prec ) = 0.14244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9416
7.0369 3.5462 2.5499 2.2713 1.5250 1.0613 1.0613 1.1620 1.1620 1.0341
1.0341 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.61872876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40696205
PAW double counting = 5737.13789223 -5675.69347128
entropy T*S EENTRO = 0.02026904
eigenvalues EBANDS = -563.58431468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39978627 eV
energy without entropy = -90.42005531 energy(sigma->0) = -90.40654261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1810666E-03 (-0.4446447E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0437754 magnetization
Broyden mixing:
rms(total) = 0.71742E-03 rms(broyden)= 0.71631E-03
rms(prec ) = 0.93425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
7.2555 3.9393 2.5994 2.2048 1.5262 1.0691 1.0691 1.1152 1.1152 1.1229
1.1229 0.9688 0.8874 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.66951876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41006737
PAW double counting = 5739.75149200 -5678.30788743
entropy T*S EENTRO = 0.02026232
eigenvalues EBANDS = -563.53598796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39996733 eV
energy without entropy = -90.42022966 energy(sigma->0) = -90.40672144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2852105E-04 (-0.4075992E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0438039 magnetization
Broyden mixing:
rms(total) = 0.55236E-03 rms(broyden)= 0.55230E-03
rms(prec ) = 0.71256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9467
7.4765 4.0325 2.3809 2.3809 2.1116 1.0764 1.0764 1.4293 1.1849 1.1849
1.1318 1.1318 0.9053 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.65773125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40939167
PAW double counting = 5739.10455052 -5677.66078815
entropy T*S EENTRO = 0.02027442
eigenvalues EBANDS = -563.54729820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39999585 eV
energy without entropy = -90.42027027 energy(sigma->0) = -90.40675399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5679010E-04 (-0.1264398E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0438758 magnetization
Broyden mixing:
rms(total) = 0.31391E-03 rms(broyden)= 0.31363E-03
rms(prec ) = 0.39849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9610
7.7099 4.4296 2.7560 2.7560 2.1287 1.5549 1.0772 1.0772 1.0363 1.0363
1.1151 1.1151 0.9198 0.9198 0.8928 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.63958673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40885589
PAW double counting = 5737.86791397 -5676.42394335
entropy T*S EENTRO = 0.02028388
eigenvalues EBANDS = -563.56518145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40005264 eV
energy without entropy = -90.42033652 energy(sigma->0) = -90.40681394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6143657E-05 (-0.3477308E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0438758 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.29645393
-Hartree energ DENC = -2822.63669156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40871772
PAW double counting = 5737.92538234 -5676.48132279
entropy T*S EENTRO = 0.02027307
eigenvalues EBANDS = -563.56802269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40005879 eV
energy without entropy = -90.42033186 energy(sigma->0) = -90.40681648
--------------------------------------------------------------------------------------------------------
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 -79.7207 2 -79.6908 3 -79.6268 4 -79.6368 5 -93.1022
6 -93.1077 7 -92.9674 8 -92.8387 9 -39.6645 10 -39.6311
11 -39.6456 12 -39.6568 13 -39.5691 14 -39.6374 15 -39.7678
16 -39.7830 17 -39.8236 18 -44.0827
E-fermi : -5.8050 XC(G=0): -2.6688 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2198 2.00000
2 -24.0237 2.00000
3 -23.6770 2.00000
4 -23.3586 2.00000
5 -14.1062 2.00000
6 -13.3751 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
13.687 -16.770 -0.035 -0.015 0.005 0.044 0.019 -0.006
-16.770 20.579 0.044 0.019 -0.006 -0.056 -0.024 0.007
-0.035 0.044 -10.255 0.025 -0.046 12.668 -0.033 0.061
-0.015 0.019 0.025 -10.267 0.069 -0.033 12.684 -0.092
0.005 -0.006 -0.046 0.069 -10.339 0.061 -0.092 12.780
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0.019 -0.024 -0.033 12.684 -0.092 0.045 -15.590 0.124
-0.006 0.007 0.061 -0.092 12.780 -0.082 0.124 -15.719
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.120 0.051 -0.016 0.048 0.021 -0.006
0.581 0.140 0.112 0.048 -0.015 0.021 0.009 -0.003
0.120 0.112 2.280 -0.049 0.093 0.284 -0.034 0.063
0.051 0.048 -0.049 2.314 -0.140 -0.034 0.302 -0.095
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-0.006 -0.003 0.063 -0.095 0.398 0.018 -0.027 0.073
------------------------ 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 -24.09733 890.46861 -13.07693 2.59253 -159.20866 -602.76774
Hartree 726.73628 1327.91324 767.99926 -34.17059 -93.14309 -430.54616
E(xc) -204.25087 -203.54970 -204.40671 0.19044 -0.17231 -0.31329
Local -1281.92945 -2771.91376 -1347.75735 44.82632 244.76865 1019.71979
n-local 16.69076 16.61450 16.10424 0.23319 -0.26975 -0.33123
augment 7.22559 6.45228 8.09707 -0.80068 0.37782 0.50597
Kinetic 749.41578 723.73413 762.41739 -12.77270 7.83765 13.64754
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6761801 -2.7476506 -3.0899681 0.0985104 0.1903158 -0.0851087
in kB -4.2877150 -4.4022235 -4.9506769 0.1578311 0.3049197 -0.1363592
external PRESSURE = -4.5468718 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
-----------------------------------------------------------------------------------------------
-.414E+02 0.163E+03 0.508E+02 0.433E+02 -.177E+03 -.568E+02 -.191E+01 0.142E+02 0.606E+01 0.234E-03 0.117E-04 0.481E-03
-.125E+02 -.408E+02 0.127E+03 -.374E+01 0.363E+02 -.137E+03 0.163E+02 0.444E+01 0.104E+02 0.110E-02 0.378E-03 0.488E-03
0.167E+02 0.683E+02 -.162E+03 -.592E+01 -.731E+02 0.178E+03 -.108E+02 0.473E+01 -.159E+02 0.164E-03 -.628E-03 0.294E-03
0.105E+03 -.143E+03 0.520E+02 -.135E+03 0.138E+03 -.742E+02 0.293E+02 0.445E+01 0.222E+02 -.800E-03 0.642E-03 -.346E-03
0.965E+02 0.144E+03 -.208E+01 -.992E+02 -.147E+03 0.176E+01 0.273E+01 0.238E+01 0.315E+00 -.876E-03 -.121E-03 0.110E-02
-.157E+03 0.612E+02 0.317E+02 0.161E+03 -.619E+02 -.318E+02 -.396E+01 0.791E+00 0.784E-01 0.127E-02 -.282E-03 0.129E-03
0.873E+02 -.491E+02 -.140E+03 -.890E+02 0.507E+02 0.143E+03 0.169E+01 -.159E+01 -.256E+01 0.391E-04 0.297E-03 -.585E-03
-.481E+02 -.142E+03 0.467E+02 0.484E+02 0.145E+03 -.469E+02 -.340E+00 -.306E+01 0.197E+00 0.981E-04 0.105E-02 0.573E-04
0.421E+01 0.452E+02 -.226E+02 -.393E+01 -.479E+02 0.242E+02 -.278E+00 0.277E+01 -.154E+01 -.734E-04 -.958E-04 0.967E-04
0.441E+02 0.166E+02 0.266E+02 -.467E+02 -.166E+02 -.285E+02 0.253E+01 -.333E-01 0.190E+01 -.911E-04 -.495E-04 0.981E-04
-.299E+02 0.282E+02 0.356E+02 0.312E+02 -.299E+02 -.380E+02 -.128E+01 0.170E+01 0.242E+01 0.744E-04 -.814E-04 -.902E-05
-.442E+02 -.318E+00 -.271E+02 0.464E+02 0.923E+00 0.294E+02 -.210E+01 -.621E+00 -.226E+01 0.656E-04 -.315E-04 0.456E-04
0.488E+02 -.604E+00 -.180E+02 -.520E+02 0.244E+00 0.183E+02 0.318E+01 0.314E+00 -.325E+00 -.693E-04 0.977E-05 -.445E-05
-.930E+01 -.191E+02 -.451E+02 0.107E+02 0.202E+02 0.478E+02 -.141E+01 -.103E+01 -.265E+01 0.972E-05 0.601E-04 0.419E-04
0.236E+02 -.292E+02 0.221E+02 -.263E+02 0.306E+02 -.230E+02 0.265E+01 -.139E+01 0.957E+00 0.478E-04 0.827E-04 0.406E-04
-.306E+02 -.191E+02 0.279E+02 0.329E+02 0.197E+02 -.298E+02 -.228E+01 -.625E+00 0.201E+01 -.227E-04 0.894E-04 -.608E-05
-.207E+02 -.285E+02 -.249E+02 0.215E+02 0.295E+02 0.276E+02 -.776E+00 -.109E+01 -.270E+01 -.447E-04 0.698E-04 0.823E-05
-.596E+02 -.757E+02 0.285E+01 0.665E+02 0.813E+02 -.351E+01 -.655E+01 -.546E+01 0.723E+00 -.568E-03 -.324E-03 0.506E-04
-----------------------------------------------------------------------------------------------
-.267E+02 -.209E+02 -.194E+02 -.853E-13 -.142E-13 -.131E-12 0.267E+02 0.208E+02 0.194E+02 0.555E-03 0.107E-02 0.198E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61601 2.58054 4.91367 -0.006249 -0.003161 -0.010464
5.28969 4.88651 3.68270 0.018459 -0.035253 -0.004993
3.15914 3.58876 6.96313 0.014546 -0.024275 -0.015009
2.65213 6.11245 6.02723 -0.345610 -0.200443 0.050629
3.27852 2.39529 5.84207 -0.012699 -0.007763 -0.000097
5.84266 3.46509 4.29369 0.015883 0.044468 -0.036537
2.47912 5.05380 7.28697 -0.003722 0.083435 -0.082459
5.56221 6.50766 3.59319 -0.038074 0.079445 -0.008276
3.40883 1.09963 6.56004 0.004222 0.016735 0.009088
2.08555 2.41160 4.95133 -0.022227 -0.004026 -0.008533
6.43579 2.68050 3.18592 0.034521 -0.057562 -0.037975
6.83491 3.76338 5.36283 0.029662 -0.015814 0.054784
1.01163 4.89726 7.44051 -0.017943 -0.045688 0.019516
3.14435 5.54694 8.52201 0.008207 0.051631 0.014150
4.30659 7.17169 3.14208 0.003873 -0.013131 -0.009819
6.66328 6.80583 2.62758 -0.019763 -0.010564 0.052271
5.92883 7.04550 4.94601 -0.002576 -0.027013 -0.040591
3.40160 6.71275 5.96962 0.339488 0.168982 0.054314
-----------------------------------------------------------------------------------
total drift: 0.000034 -0.005962 0.005308
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4000587878 eV
energy without entropy= -90.4203318581 energy(sigma->0) = -90.40681648
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.004 4.221
2 1.235 2.973 0.005 4.213
3 1.237 2.971 0.005 4.214
4 1.243 2.953 0.010 4.206
5 0.671 0.958 0.309 1.938
6 0.670 0.961 0.311 1.943
7 0.675 0.961 0.299 1.935
8 0.686 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.663
User time (sec): 158.815
System time (sec): 0.848
Elapsed time (sec): 159.757
Maximum memory used (kb): 890372.
Average memory used (kb): N/A
Minor page faults: 179377
Major page faults: 0
Voluntary context switches: 2842