./iterations/neb0_image07_iter113_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 01:45:01
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 0.470 0.224 0.491- 6 1.64 5 1.65
2 0.564 0.465 0.406- 6 1.63 8 1.64
3 0.324 0.353 0.678- 7 1.64 5 1.65
4 0.369 0.580 0.541- 7 1.64 8 1.65
5 0.331 0.222 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.602 0.312 0.447- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.298 0.515 0.674- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.504 0.610 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.328 0.100 0.662- 5 1.49
10 0.215 0.228 0.485- 5 1.49
11 0.658 0.249 0.325- 6 1.48
12 0.698 0.317 0.560- 6 1.49
13 0.152 0.542 0.665- 7 1.49
14 0.357 0.572 0.798- 7 1.49
15 0.349 0.829 0.433- 18 0.75
16 0.480 0.680 0.322- 8 1.48
17 0.600 0.688 0.534- 8 1.49
18 0.311 0.785 0.480- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470278530 0.224469340 0.491089170
0.564475870 0.464786010 0.406237930
0.323790480 0.352790040 0.678397900
0.369010800 0.580115860 0.541438360
0.330770980 0.222259130 0.578349600
0.601947120 0.311588330 0.446663130
0.298142990 0.515047470 0.673882400
0.503767990 0.610108180 0.451036630
0.327858550 0.099585290 0.662224780
0.215148280 0.227651210 0.484733570
0.657582810 0.249490340 0.324751280
0.698098420 0.317415330 0.559729680
0.152293110 0.541888240 0.665167840
0.356641700 0.572308460 0.797969930
0.349364360 0.829351560 0.433265420
0.480084230 0.679929490 0.322333440
0.600086360 0.688255380 0.533550170
0.310743530 0.785478280 0.480236700
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)
0.47027853 0.22446934 0.49108917
0.56447587 0.46478601 0.40623793
0.32379048 0.35279004 0.67839790
0.36901080 0.58011586 0.54143836
0.33077098 0.22225913 0.57834960
0.60194712 0.31158833 0.44666313
0.29814299 0.51504747 0.67388240
0.50376799 0.61010818 0.45103663
0.32785855 0.09958529 0.66222478
0.21514828 0.22765121 0.48473357
0.65758281 0.24949034 0.32475128
0.69809842 0.31741533 0.55972968
0.15229311 0.54188824 0.66516784
0.35664170 0.57230846 0.79796993
0.34936436 0.82935156 0.43326542
0.48008423 0.67992949 0.32233344
0.60008636 0.68825538 0.53355017
0.31074353 0.78547828 0.48023670
position of ions in cartesian coordinates (Angst):
4.70278530 2.24469340 4.91089170
5.64475870 4.64786010 4.06237930
3.23790480 3.52790040 6.78397900
3.69010800 5.80115860 5.41438360
3.30770980 2.22259130 5.78349600
6.01947120 3.11588330 4.46663130
2.98142990 5.15047470 6.73882400
5.03767990 6.10108180 4.51036630
3.27858550 0.99585290 6.62224780
2.15148280 2.27651210 4.84733570
6.57582810 2.49490340 3.24751280
6.98098420 3.17415330 5.59729680
1.52293110 5.41888240 6.65167840
3.56641700 5.72308460 7.97969930
3.49364360 8.29351560 4.33265420
4.80084230 6.79929490 3.22333440
6.00086360 6.88255380 5.33550170
3.10743530 7.85478280 4.80236700
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3777118E+03 (-0.1428522E+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 = 1116.63373689
-Hartree energ DENC = -2905.72234290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36889941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00302782
eigenvalues EBANDS = -266.29032343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.71176014 eV
energy without entropy = 377.71478796 energy(sigma->0) = 377.71276942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3735025E+03 (-0.3600490E+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 = 1116.63373689
-Hartree energ DENC = -2905.72234290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36889941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00321132
eigenvalues EBANDS = -639.79904427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.20927844 eV
energy without entropy = 4.20606712 energy(sigma->0) = 4.20820800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1006032E+03 (-0.1002726E+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 = 1116.63373689
-Hartree energ DENC = -2905.72234290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36889941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01548964
eigenvalues EBANDS = -740.41449326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39389223 eV
energy without entropy = -96.40938187 energy(sigma->0) = -96.39905544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4645360E+01 (-0.4633444E+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 = 1116.63373689
-Hartree energ DENC = -2905.72234290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36889941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01981386
eigenvalues EBANDS = -745.06417751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03925226 eV
energy without entropy = -101.05906612 energy(sigma->0) = -101.04585688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9249155E-01 (-0.9245246E-01)
number of electron 50.0000067 magnetization
augmentation part 2.7034915 magnetization
Broyden mixing:
rms(total) = 0.22818E+01 rms(broyden)= 0.22809E+01
rms(prec ) = 0.27831E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -2905.72234290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36889941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01943266
eigenvalues EBANDS = -745.15628786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13174381 eV
energy without entropy = -101.15117647 energy(sigma->0) = -101.13822137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8667188E+01 (-0.3072242E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1386758 magnetization
Broyden mixing:
rms(total) = 0.11947E+01 rms(broyden)= 0.11943E+01
rms(prec ) = 0.13271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
1.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3007.95170240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16826655
PAW double counting = 3173.75337809 -3112.15545883
entropy T*S EENTRO = 0.02079751
eigenvalues EBANDS = -639.56872473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.46455572 eV
energy without entropy = -92.48535323 energy(sigma->0) = -92.47148822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8773543E+00 (-0.1677995E+00)
number of electron 50.0000059 magnetization
augmentation part 2.0502638 magnetization
Broyden mixing:
rms(total) = 0.48140E+00 rms(broyden)= 0.48133E+00
rms(prec ) = 0.58581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.1137 1.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3035.17928936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36669420
PAW double counting = 4925.31251784 -4863.85434326
entropy T*S EENTRO = 0.01810810
eigenvalues EBANDS = -613.51977707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58720146 eV
energy without entropy = -91.60530956 energy(sigma->0) = -91.59323750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3814076E+00 (-0.5519166E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0691143 magnetization
Broyden mixing:
rms(total) = 0.16336E+00 rms(broyden)= 0.16335E+00
rms(prec ) = 0.22310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.1898 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3051.05636741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66278000
PAW double counting = 5702.45023336 -5641.00552536
entropy T*S EENTRO = 0.01597414
eigenvalues EBANDS = -598.54177671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20579390 eV
energy without entropy = -91.22176805 energy(sigma->0) = -91.21111862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8363893E-01 (-0.1326904E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0717160 magnetization
Broyden mixing:
rms(total) = 0.42495E-01 rms(broyden)= 0.42474E-01
rms(prec ) = 0.86315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
2.4597 1.0992 1.0992 1.7132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3066.95434316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65774816
PAW double counting = 6008.20428639 -5946.81309138
entropy T*S EENTRO = 0.01568545
eigenvalues EBANDS = -583.50132851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12215497 eV
energy without entropy = -91.13784042 energy(sigma->0) = -91.12738345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9188659E-02 (-0.4797232E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0607965 magnetization
Broyden mixing:
rms(total) = 0.31099E-01 rms(broyden)= 0.31087E-01
rms(prec ) = 0.53689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
2.4668 2.4668 0.9384 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3077.33456555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06521405
PAW double counting = 6023.97774910 -5962.60201605
entropy T*S EENTRO = 0.01575715
eigenvalues EBANDS = -573.50399310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11296631 eV
energy without entropy = -91.12872346 energy(sigma->0) = -91.11821870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4553278E-02 (-0.1306807E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0680181 magnetization
Broyden mixing:
rms(total) = 0.13940E-01 rms(broyden)= 0.13931E-01
rms(prec ) = 0.29632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
2.8177 2.1761 1.7362 0.9323 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3078.39298451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96353345
PAW double counting = 5938.02535828 -5876.60154975
entropy T*S EENTRO = 0.01566573
eigenvalues EBANDS = -572.39643087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11751959 eV
energy without entropy = -91.13318532 energy(sigma->0) = -91.12274150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3135071E-02 (-0.3483474E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0699285 magnetization
Broyden mixing:
rms(total) = 0.14583E-01 rms(broyden)= 0.14582E-01
rms(prec ) = 0.22428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
3.5874 2.6702 1.8519 0.9902 1.0702 1.1476 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3081.22925119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04695126
PAW double counting = 5951.10694315 -5889.67653315
entropy T*S EENTRO = 0.01563482
eigenvalues EBANDS = -569.65328764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12065466 eV
energy without entropy = -91.13628948 energy(sigma->0) = -91.12586627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3880828E-02 (-0.2888182E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0653301 magnetization
Broyden mixing:
rms(total) = 0.57275E-02 rms(broyden)= 0.57202E-02
rms(prec ) = 0.98701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
4.3418 2.5551 2.2307 1.1297 1.1297 1.1890 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.01996588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07635160
PAW double counting = 5958.85440355 -5897.42989771
entropy T*S EENTRO = 0.01561326
eigenvalues EBANDS = -567.88992839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12453549 eV
energy without entropy = -91.14014875 energy(sigma->0) = -91.12973991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2520582E-02 (-0.5577614E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0648081 magnetization
Broyden mixing:
rms(total) = 0.58720E-02 rms(broyden)= 0.58711E-02
rms(prec ) = 0.81321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
5.4779 2.5813 2.5813 1.5512 0.9125 1.0939 1.0939 1.0648 1.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.76611804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09657154
PAW double counting = 5968.65876205 -5907.23555780
entropy T*S EENTRO = 0.01560318
eigenvalues EBANDS = -567.16520508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12705607 eV
energy without entropy = -91.14265925 energy(sigma->0) = -91.13225713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2568299E-02 (-0.3278617E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0653984 magnetization
Broyden mixing:
rms(total) = 0.32770E-02 rms(broyden)= 0.32766E-02
rms(prec ) = 0.45231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
6.3550 2.7852 2.5288 2.0349 1.1204 1.1204 0.9618 0.9618 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.93298706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09236065
PAW double counting = 5964.42843324 -5903.00586515
entropy T*S EENTRO = 0.01561404
eigenvalues EBANDS = -566.99606817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12962437 eV
energy without entropy = -91.14523841 energy(sigma->0) = -91.13482905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9752657E-03 (-0.4093727E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0671864 magnetization
Broyden mixing:
rms(total) = 0.32273E-02 rms(broyden)= 0.32252E-02
rms(prec ) = 0.40928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
6.7330 3.2103 2.5816 1.9783 1.1566 1.1566 1.3267 1.1624 1.1624 0.9294
0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.67016914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07267722
PAW double counting = 5955.81151022 -5894.38532420
entropy T*S EENTRO = 0.01559395
eigenvalues EBANDS = -567.24377577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13059964 eV
energy without entropy = -91.14619358 energy(sigma->0) = -91.13579762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4414245E-03 (-0.1302170E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0663947 magnetization
Broyden mixing:
rms(total) = 0.10142E-02 rms(broyden)= 0.10127E-02
rms(prec ) = 0.13287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
7.0973 3.4495 2.5925 2.2972 1.6835 1.1120 1.1120 1.1037 1.1037 0.8951
0.8951 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.75257779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07754327
PAW double counting = 5960.11152843 -5898.68684933
entropy T*S EENTRO = 0.01557524
eigenvalues EBANDS = -567.16514897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13104106 eV
energy without entropy = -91.14661630 energy(sigma->0) = -91.13623281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1686513E-03 (-0.2521899E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0663670 magnetization
Broyden mixing:
rms(total) = 0.74647E-03 rms(broyden)= 0.74634E-03
rms(prec ) = 0.95284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0389
7.3779 3.9849 2.4828 2.4828 1.8605 1.0961 1.0961 1.1313 1.1313 1.0192
1.0192 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.70442222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07518087
PAW double counting = 5959.89359432 -5898.46844095
entropy T*S EENTRO = 0.01557769
eigenvalues EBANDS = -567.21158750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13120971 eV
energy without entropy = -91.14678740 energy(sigma->0) = -91.13640227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6523704E-04 (-0.1029856E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0662611 magnetization
Broyden mixing:
rms(total) = 0.21658E-03 rms(broyden)= 0.21605E-03
rms(prec ) = 0.33440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0770
7.7318 4.4166 2.6147 2.6147 1.7428 1.7428 1.1072 1.1072 1.1432 1.1432
0.9462 0.9462 0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.70893614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07587310
PAW double counting = 5960.41859747 -5898.99374231
entropy T*S EENTRO = 0.01558784
eigenvalues EBANDS = -567.20754299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13127495 eV
energy without entropy = -91.14686279 energy(sigma->0) = -91.13647090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4958582E-04 (-0.5591210E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0662592 magnetization
Broyden mixing:
rms(total) = 0.19186E-03 rms(broyden)= 0.19181E-03
rms(prec ) = 0.25142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0608
7.8827 4.7226 2.8067 2.4422 1.9734 1.9734 1.0902 1.0902 1.1347 1.1347
1.0085 1.0085 0.9366 0.9366 0.7708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.70606311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07579224
PAW double counting = 5960.75719118 -5899.33241468
entropy T*S EENTRO = 0.01558805
eigenvalues EBANDS = -567.21030630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13132453 eV
energy without entropy = -91.14691258 energy(sigma->0) = -91.13652055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1122509E-04 (-0.1247275E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0662528 magnetization
Broyden mixing:
rms(total) = 0.14622E-03 rms(broyden)= 0.14621E-03
rms(prec ) = 0.17742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1046
7.9052 4.9450 2.7574 2.7574 2.1387 2.1387 1.7810 1.1205 1.1205 1.1391
1.1391 0.9775 0.9435 0.9435 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.70988545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07605493
PAW double counting = 5960.90875044 -5899.48401174
entropy T*S EENTRO = 0.01558545
eigenvalues EBANDS = -567.20671747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13133576 eV
energy without entropy = -91.14692121 energy(sigma->0) = -91.13653091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.6423430E-05 (-0.1832093E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0662528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.63373689
-Hartree energ DENC = -3083.70971630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07606269
PAW double counting = 5960.73397059 -5899.30922781
entropy T*S EENTRO = 0.01557929
eigenvalues EBANDS = -567.20689873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13134218 eV
energy without entropy = -91.14692147 energy(sigma->0) = -91.13653528
--------------------------------------------------------------------------------------------------------
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 -79.6886 2 -79.6563 3 -79.7006 4 -79.7794 5 -93.1453
6 -93.0361 7 -93.1525 8 -93.1874 9 -39.7166 10 -39.6571
11 -39.6311 12 -39.6173 13 -39.6871 14 -39.6941 15 -40.4599
16 -39.7172 17 -39.7126 18 -40.5465
E-fermi : -5.7241 XC(G=0): -2.5783 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3579 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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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
13.680 -16.762 -0.040 -0.021 0.003 0.051 0.026 -0.004
-16.762 20.568 0.051 0.026 -0.004 -0.065 -0.033 0.005
-0.040 0.051 -10.249 0.013 -0.040 12.660 -0.018 0.054
-0.021 0.026 0.013 -10.250 0.061 -0.018 12.662 -0.082
0.003 -0.004 -0.040 0.061 -10.346 0.054 -0.082 12.790
0.051 -0.065 12.660 -0.018 0.054 -15.558 0.024 -0.072
0.026 -0.033 -0.018 12.662 -0.082 0.024 -15.561 0.110
-0.004 0.005 0.054 -0.082 12.790 -0.072 0.110 -15.732
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.142 0.069 -0.010 0.058 0.028 -0.004
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0.142 0.131 2.268 -0.029 0.079 0.280 -0.019 0.055
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-0.004 -0.002 0.055 -0.084 0.413 0.016 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 111.53818 1250.05956 -244.96612 -52.07057 -77.87109 -738.88230
Hartree 820.54138 1692.23119 570.93614 -48.22276 -50.96371 -480.18828
E(xc) -204.79481 -204.20274 -205.06662 -0.03021 -0.13325 -0.67049
Local -1510.79214 -3501.27638 -914.26702 102.42811 124.33160 1194.10669
n-local 14.02042 14.88905 15.64671 0.49581 0.27896 0.60686
augment 7.73906 6.93295 7.88489 -0.13108 0.09766 0.76861
Kinetic 752.01378 733.32105 759.40134 -3.91334 4.22607 24.51079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2010800 -0.5122623 -2.8976330 -1.4440255 -0.0337600 0.2518700
in kB -3.5265205 -0.8207351 -4.6425219 -2.3135849 -0.0540895 0.4035404
external PRESSURE = -2.9965925 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.191E+03 0.646E+02 0.368E+02 -.207E+03 -.730E+02 -.149E+01 0.165E+02 0.846E+01 0.147E-05 -.350E-03 -.230E-03
-.133E+03 -.448E+02 0.159E+03 0.137E+03 0.468E+02 -.177E+03 -.418E+01 -.183E+01 0.176E+02 -.421E-04 -.317E-04 -.128E-03
0.760E+02 0.663E+02 -.197E+03 -.723E+02 -.726E+02 0.217E+03 -.372E+01 0.627E+01 -.202E+02 -.116E-03 0.184E-03 -.348E-03
0.956E+02 -.142E+03 0.147E+02 -.107E+03 0.148E+03 -.232E+02 0.119E+02 -.634E+01 0.827E+01 -.213E-03 0.498E-04 -.159E-04
0.116E+03 0.145E+03 -.113E+02 -.119E+03 -.147E+03 0.111E+02 0.286E+01 0.185E+01 0.182E+00 0.394E-03 -.583E-03 -.706E-03
-.168E+03 0.819E+02 0.377E+02 0.172E+03 -.823E+02 -.379E+02 -.325E+01 0.217E+00 0.263E+00 -.422E-03 -.199E-03 0.417E-04
0.107E+03 -.898E+02 -.136E+03 -.109E+03 0.912E+02 0.139E+03 0.171E+01 -.150E+01 -.226E+01 0.336E-04 0.955E-03 -.359E-03
-.726E+02 -.160E+03 0.596E+02 0.754E+02 0.162E+03 -.609E+02 -.273E+01 -.232E+01 0.133E+01 -.409E-03 -.157E-03 0.216E-03
0.107E+02 0.421E+02 -.278E+02 -.107E+02 -.447E+02 0.296E+02 0.692E-01 0.265E+01 -.181E+01 0.889E-06 -.799E-04 -.300E-05
0.457E+02 0.150E+02 0.275E+02 -.482E+02 -.150E+02 -.295E+02 0.246E+01 -.113E+00 0.199E+01 -.130E-04 -.199E-04 -.386E-04
-.304E+02 0.249E+02 0.405E+02 0.317E+02 -.264E+02 -.433E+02 -.121E+01 0.134E+01 0.271E+01 -.522E-05 -.336E-04 -.350E-04
-.458E+02 0.793E+01 -.294E+02 0.479E+02 -.790E+01 0.319E+02 -.205E+01 -.145E+00 -.241E+01 0.165E-04 -.718E-05 0.336E-04
0.514E+02 -.157E+02 -.107E+02 -.545E+02 0.163E+02 0.105E+02 0.314E+01 -.570E+00 0.178E+00 -.188E-04 0.333E-04 0.157E-04
-.659E+01 -.241E+02 -.490E+02 0.788E+01 0.253E+02 0.516E+02 -.125E+01 -.122E+01 -.267E+01 -.260E-05 0.600E-04 0.338E-04
0.297E+00 -.295E+02 0.228E+02 0.216E+01 0.328E+02 -.260E+02 -.257E+01 -.299E+01 0.320E+01 0.249E-04 0.266E-04 0.698E-05
-.433E+00 -.305E+02 0.451E+02 -.256E+00 0.320E+02 -.478E+02 0.448E+00 -.150E+01 0.283E+01 -.987E-05 0.316E-04 -.423E-04
-.377E+02 -.347E+02 -.185E+02 0.398E+02 0.363E+02 0.203E+02 -.204E+01 -.168E+01 -.173E+01 -.101E-04 0.247E-04 0.238E-04
0.275E+02 -.152E+02 -.456E+01 -.303E+02 0.124E+02 0.776E+01 0.268E+01 0.300E+01 -.319E+01 0.121E-04 -.229E-04 0.451E-04
-----------------------------------------------------------------------------------------------
-.766E+00 -.116E+02 -.128E+02 0.888E-13 0.178E-13 0.631E-13 0.766E+00 0.116E+02 0.128E+02 -.779E-03 -.120E-03 -.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70279 2.24469 4.91089 -0.170175 -0.078372 0.080791
5.64476 4.64786 4.06238 0.072785 0.235498 -0.074280
3.23790 3.52790 6.78398 0.014424 -0.073056 0.071478
3.69011 5.80116 5.41438 0.088030 0.118668 -0.214328
3.30771 2.22259 5.78350 0.051157 0.012481 -0.035710
6.01947 3.11588 4.46663 0.128886 -0.188756 -0.007062
2.98143 5.15047 6.73882 -0.075904 -0.034541 0.137603
5.03768 6.10108 4.51037 0.071764 -0.205282 0.020836
3.27859 0.99585 6.62225 0.041873 0.028742 -0.016174
2.15148 2.27651 4.84734 0.006857 -0.041877 -0.054342
6.57583 2.49490 3.24751 0.098490 -0.152877 -0.041858
6.98098 3.17415 5.59730 0.085050 -0.112997 0.077384
1.52293 5.41888 6.65168 -0.027378 0.026743 -0.038981
3.56642 5.72308 7.97970 0.036804 0.015141 -0.009666
3.49364 8.29352 4.33265 -0.105042 0.285190 -0.036257
4.80084 6.79929 3.22333 -0.241238 -0.004723 0.087492
6.00086 6.88255 5.33550 0.023139 -0.059330 0.050294
3.10744 7.85478 4.80237 -0.099524 0.229349 0.002780
-----------------------------------------------------------------------------------
total drift: -0.000597 0.004103 0.000078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1313421826 eV
energy without entropy= -91.1469214695 energy(sigma->0) = -91.13653528
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.236 2.985 0.005 4.226
3 1.238 2.971 0.005 4.214
4 1.234 2.981 0.005 4.220
5 0.672 0.956 0.304 1.932
6 0.674 0.968 0.317 1.958
7 0.673 0.961 0.310 1.944
8 0.673 0.954 0.305 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.76 1.26 26.18
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): 158.246
User time (sec): 157.414
System time (sec): 0.832
Elapsed time (sec): 158.384
Maximum memory used (kb): 884128.
Average memory used (kb): N/A
Minor page faults: 165896
Major page faults: 0
Voluntary context switches: 2258