./iterations/neb0_image07_iter234_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:25:10
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 0.476 0.224 0.498- 5 1.64 6 1.64
2 0.593 0.458 0.427- 6 1.64 8 1.64
3 0.311 0.350 0.673- 5 1.64 7 1.64
4 0.352 0.555 0.500- 8 1.64 7 1.66
5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.616 0.298 0.454- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.291 0.511 0.648- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.497 0.590 0.432- 17 1.48 16 1.49 4 1.64 2 1.64
9 0.342 0.100 0.677- 5 1.48
10 0.224 0.198 0.486- 5 1.49
11 0.659 0.233 0.328- 6 1.48
12 0.717 0.286 0.562- 6 1.49
13 0.147 0.548 0.647- 7 1.49
14 0.366 0.579 0.757- 7 1.49
15 0.340 0.926 0.504- 18 0.75
16 0.470 0.635 0.293- 8 1.49
17 0.562 0.695 0.515- 8 1.48
18 0.311 0.872 0.547- 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)
0.475561620 0.224236330 0.497947190
0.593081990 0.457615840 0.427020330
0.311168120 0.349670590 0.672937070
0.352038220 0.554918960 0.499967790
0.335710990 0.214223610 0.583003870
0.615741800 0.297845250 0.454211760
0.291483750 0.510946520 0.647651540
0.496788420 0.590200500 0.432027540
0.342128840 0.100196830 0.676501590
0.223850140 0.198199130 0.486209590
0.658924710 0.233040850 0.328452460
0.717017810 0.285736140 0.562223170
0.147190980 0.548334760 0.646994390
0.365648900 0.579102730 0.757421900
0.340265500 0.926399370 0.503554100
0.470430510 0.634935040 0.292878970
0.561803260 0.694535100 0.515227830
0.311250310 0.872380280 0.546826660
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)
0.47556162 0.22423633 0.49794719
0.59308199 0.45761584 0.42702033
0.31116812 0.34967059 0.67293707
0.35203822 0.55491896 0.49996779
0.33571099 0.21422361 0.58300387
0.61574180 0.29784525 0.45421176
0.29148375 0.51094652 0.64765154
0.49678842 0.59020050 0.43202754
0.34212884 0.10019683 0.67650159
0.22385014 0.19819913 0.48620959
0.65892471 0.23304085 0.32845246
0.71701781 0.28573614 0.56222317
0.14719098 0.54833476 0.64699439
0.36564890 0.57910273 0.75742190
0.34026550 0.92639937 0.50355410
0.47043051 0.63493504 0.29287897
0.56180326 0.69453510 0.51522783
0.31125031 0.87238028 0.54682666
position of ions in cartesian coordinates (Angst):
4.75561620 2.24236330 4.97947190
5.93081990 4.57615840 4.27020330
3.11168120 3.49670590 6.72937070
3.52038220 5.54918960 4.99967790
3.35710990 2.14223610 5.83003870
6.15741800 2.97845250 4.54211760
2.91483750 5.10946520 6.47651540
4.96788420 5.90200500 4.32027540
3.42128840 1.00196830 6.76501590
2.23850140 1.98199130 4.86209590
6.58924710 2.33040850 3.28452460
7.17017810 2.85736140 5.62223170
1.47190980 5.48334760 6.46994390
3.65648900 5.79102730 7.57421900
3.40265500 9.26399370 5.03554100
4.70430510 6.34935040 2.92878970
5.61803260 6.94535100 5.15227830
3.11250310 8.72380280 5.46826660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3720844E+03 (-0.1432925E+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 = 1100.79785962
-Hartree energ DENC = -2890.99316157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20435344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00149560
eigenvalues EBANDS = -270.64801473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.08435915 eV
energy without entropy = 372.08585475 energy(sigma->0) = 372.08485768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3682149E+03 (-0.3563429E+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 = 1100.79785962
-Hartree energ DENC = -2890.99316157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20435344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00880656
eigenvalues EBANDS = -638.87320621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86946983 eV
energy without entropy = 3.86066327 energy(sigma->0) = 3.86653431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003714E+03 (-0.1000544E+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 = 1100.79785962
-Hartree energ DENC = -2890.99316157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20435344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01550987
eigenvalues EBANDS = -739.25135919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50197984 eV
energy without entropy = -96.51748971 energy(sigma->0) = -96.50714980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4655783E+01 (-0.4643249E+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 = 1100.79785962
-Hartree energ DENC = -2890.99316157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20435344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02012873
eigenvalues EBANDS = -743.91176060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15776239 eV
energy without entropy = -101.17789112 energy(sigma->0) = -101.16447197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9333261E-01 (-0.9327038E-01)
number of electron 49.9999964 magnetization
augmentation part 2.6967568 magnetization
Broyden mixing:
rms(total) = 0.22756E+01 rms(broyden)= 0.22747E+01
rms(prec ) = 0.27770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -2890.99316157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20435344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01978601
eigenvalues EBANDS = -744.00475048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25109500 eV
energy without entropy = -101.27088101 energy(sigma->0) = -101.25769033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8652620E+01 (-0.3067936E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1293286 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
1.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -2992.68314429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02831230
PAW double counting = 3166.82451389 -3105.21563974
entropy T*S EENTRO = 0.01955045
eigenvalues EBANDS = -639.00507812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59847470 eV
energy without entropy = -92.61802515 energy(sigma->0) = -92.60499152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8627271E+00 (-0.1741582E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0427971 magnetization
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48057E+00
rms(prec ) = 0.58400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
1.1155 1.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3019.40447440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21867347
PAW double counting = 4900.92940047 -4839.45005456
entropy T*S EENTRO = 0.01725446
eigenvalues EBANDS = -613.47955786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73574760 eV
energy without entropy = -91.75300206 energy(sigma->0) = -91.74149909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3753087E+00 (-0.5450571E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0628913 magnetization
Broyden mixing:
rms(total) = 0.16118E+00 rms(broyden)= 0.16117E+00
rms(prec ) = 0.22002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1958 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3034.99328688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51595294
PAW double counting = 5685.10376429 -5623.63622742
entropy T*S EENTRO = 0.01518787
eigenvalues EBANDS = -598.79884049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36043888 eV
energy without entropy = -91.37562675 energy(sigma->0) = -91.36550150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8063882E-01 (-0.1311889E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0642786 magnetization
Broyden mixing:
rms(total) = 0.42093E-01 rms(broyden)= 0.42071E-01
rms(prec ) = 0.84887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
2.4302 1.0953 1.0953 1.6793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3050.68757563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51283077
PAW double counting = 5989.23038657 -5927.81813518
entropy T*S EENTRO = 0.01474480
eigenvalues EBANDS = -583.96506219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27980005 eV
energy without entropy = -91.29454485 energy(sigma->0) = -91.28471498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8788508E-02 (-0.4022503E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0544562 magnetization
Broyden mixing:
rms(total) = 0.28747E-01 rms(broyden)= 0.28736E-01
rms(prec ) = 0.52263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
2.4825 2.4825 0.9538 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3060.30281752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88623981
PAW double counting = 6002.30980945 -5940.90988364
entropy T*S EENTRO = 0.01524740
eigenvalues EBANDS = -574.70261786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27101154 eV
energy without entropy = -91.28625895 energy(sigma->0) = -91.27609401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4288105E-02 (-0.1113926E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0607874 magnetization
Broyden mixing:
rms(total) = 0.13727E-01 rms(broyden)= 0.13720E-01
rms(prec ) = 0.29514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
2.7533 1.8740 1.8740 0.9664 1.1697 1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3061.94879284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81367780
PAW double counting = 5924.69605303 -5863.25228446
entropy T*S EENTRO = 0.01542630
eigenvalues EBANDS = -573.03239029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27529965 eV
energy without entropy = -91.29072594 energy(sigma->0) = -91.28044175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3239283E-02 (-0.2633513E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0603872 magnetization
Broyden mixing:
rms(total) = 0.88580E-02 rms(broyden)= 0.88572E-02
rms(prec ) = 0.18047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
3.6036 2.5427 2.0495 1.1460 1.1460 0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3064.90431075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91576940
PAW double counting = 5946.14352653 -5884.69883934
entropy T*S EENTRO = 0.01524158
eigenvalues EBANDS = -570.18293717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27853893 eV
energy without entropy = -91.29378051 energy(sigma->0) = -91.28361946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3572637E-02 (-0.1186941E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0598333 magnetization
Broyden mixing:
rms(total) = 0.55652E-02 rms(broyden)= 0.55640E-02
rms(prec ) = 0.10008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
3.7280 2.2908 2.2908 0.9390 1.1980 1.1980 1.2731 1.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3066.42225083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91701681
PAW double counting = 5936.75992773 -5875.31043132
entropy T*S EENTRO = 0.01529014
eigenvalues EBANDS = -568.67467492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28211157 eV
energy without entropy = -91.29740171 energy(sigma->0) = -91.28720828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.3612690E-02 (-0.1183560E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0596774 magnetization
Broyden mixing:
rms(total) = 0.52319E-02 rms(broyden)= 0.52292E-02
rms(prec ) = 0.77274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8375
5.0636 2.5456 2.3473 1.1245 1.1245 0.9003 1.0567 1.1875 1.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3067.00512698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92108255
PAW double counting = 5943.39313365 -5881.94599039
entropy T*S EENTRO = 0.01563961
eigenvalues EBANDS = -568.09747352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28572426 eV
energy without entropy = -91.30136387 energy(sigma->0) = -91.29093746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9818656E-03 (-0.3463688E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0587349 magnetization
Broyden mixing:
rms(total) = 0.39455E-02 rms(broyden)= 0.39445E-02
rms(prec ) = 0.56157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
5.7625 2.7517 2.0527 2.0527 1.1386 1.1386 0.9463 0.9463 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3067.30112722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93072848
PAW double counting = 5947.94285324 -5886.49815515
entropy T*S EENTRO = 0.01552239
eigenvalues EBANDS = -567.80953868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28670612 eV
energy without entropy = -91.30222851 energy(sigma->0) = -91.29188025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1158098E-02 (-0.2751276E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0590786 magnetization
Broyden mixing:
rms(total) = 0.12664E-02 rms(broyden)= 0.12634E-02
rms(prec ) = 0.23401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
6.8533 3.0993 2.5665 2.0158 1.1611 1.1611 1.1207 0.9998 0.9350 1.0024
1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3067.24365718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92120558
PAW double counting = 5943.86002800 -5882.41441542
entropy T*S EENTRO = 0.01544315
eigenvalues EBANDS = -567.85947918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28786422 eV
energy without entropy = -91.30330737 energy(sigma->0) = -91.29301194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8050957E-03 (-0.8941163E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0593363 magnetization
Broyden mixing:
rms(total) = 0.12197E-02 rms(broyden)= 0.12193E-02
rms(prec ) = 0.16803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
7.1163 3.4432 2.5361 2.1414 1.7091 1.1545 1.1545 0.9714 0.9714 0.9222
0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3067.22212192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91937344
PAW double counting = 5943.91156374 -5882.46537984
entropy T*S EENTRO = 0.01542958
eigenvalues EBANDS = -567.88054513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28866932 eV
energy without entropy = -91.30409890 energy(sigma->0) = -91.29381251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2987068E-03 (-0.2393206E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0593816 magnetization
Broyden mixing:
rms(total) = 0.82438E-03 rms(broyden)= 0.82429E-03
rms(prec ) = 0.10696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1023
7.5830 4.3302 2.7112 2.4214 1.8883 1.0253 1.0253 1.1654 1.1654 1.0729
1.0729 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3067.17256229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91675535
PAW double counting = 5942.41324137 -5880.96635215
entropy T*S EENTRO = 0.01544196
eigenvalues EBANDS = -567.92850307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28896802 eV
energy without entropy = -91.30440999 energy(sigma->0) = -91.29411535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1175596E-03 (-0.2045083E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0592421 magnetization
Broyden mixing:
rms(total) = 0.27850E-03 rms(broyden)= 0.27784E-03
rms(prec ) = 0.38149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0771
7.6663 4.4748 2.5593 2.5593 1.7826 1.7826 1.0248 1.0248 1.1617 1.1617
1.0200 1.0200 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3067.17301879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91709184
PAW double counting = 5943.01038072 -5881.56365861
entropy T*S EENTRO = 0.01546978
eigenvalues EBANDS = -567.92836134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28908558 eV
energy without entropy = -91.30455536 energy(sigma->0) = -91.29424218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3574878E-04 (-0.4566993E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0592224 magnetization
Broyden mixing:
rms(total) = 0.26209E-03 rms(broyden)= 0.26204E-03
rms(prec ) = 0.32598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1028
7.9206 4.7829 2.8246 2.5832 2.1770 1.9016 1.0353 1.0353 1.1597 1.1597
1.0887 1.0887 0.9526 0.9526 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3067.18249973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91754794
PAW double counting = 5943.55852346 -5882.11209262
entropy T*S EENTRO = 0.01546430
eigenvalues EBANDS = -567.91907549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28912133 eV
energy without entropy = -91.30458563 energy(sigma->0) = -91.29427610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8543472E-05 (-0.1499362E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0592224 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.79785962
-Hartree energ DENC = -3067.18411915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91767900
PAW double counting = 5943.51932906 -5882.07292653
entropy T*S EENTRO = 0.01545853
eigenvalues EBANDS = -567.91756161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28912988 eV
energy without entropy = -91.30458841 energy(sigma->0) = -91.29428272
--------------------------------------------------------------------------------------------------------
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 -79.7305 2 -79.7368 3 -79.7276 4 -79.7569 5 -93.1029
6 -93.1478 7 -93.1855 8 -93.1205 9 -39.6829 10 -39.6259
11 -39.6831 12 -39.6892 13 -39.7283 14 -39.7071 15 -40.5605
16 -39.6876 17 -39.6824 18 -40.5460
E-fermi : -5.7215 XC(G=0): -2.5761 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3712 2.00000
2 -23.8432 2.00000
3 -23.8151 2.00000
4 -23.2808 2.00000
5 -14.2790 2.00000
6 -13.0765 2.00000
7 -13.0543 2.00000
8 -11.0834 2.00000
9 -10.3538 2.00000
10 -9.6463 2.00000
11 -9.3506 2.00000
12 -9.3451 2.00000
13 -9.2030 2.00000
14 -9.0228 2.00000
15 -8.7421 2.00000
16 -8.6709 2.00000
17 -8.1348 2.00000
18 -7.6363 2.00000
19 -7.5627 2.00000
20 -7.2504 2.00000
21 -7.0511 2.00000
22 -6.8931 2.00000
23 -6.2548 2.00107
24 -6.1436 2.01099
25 -5.8803 1.97698
26 0.1778 0.00000
27 0.3626 0.00000
28 0.5394 0.00000
29 0.5986 0.00000
30 0.7618 0.00000
31 1.1828 0.00000
32 1.3900 0.00000
33 1.5143 0.00000
34 1.5659 0.00000
35 1.7923 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3716 2.00000
2 -23.8437 2.00000
3 -23.8156 2.00000
4 -23.2814 2.00000
5 -14.2792 2.00000
6 -13.0768 2.00000
7 -13.0548 2.00000
8 -11.0838 2.00000
9 -10.3523 2.00000
10 -9.6477 2.00000
11 -9.3506 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.773 -0.030 -0.021 0.000 0.038 0.026 -0.000
-16.773 20.582 0.039 0.027 -0.000 -0.049 -0.034 0.000
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-0.021 0.027 0.013 -10.256 0.061 -0.017 12.670 -0.082
0.000 -0.000 -0.040 0.061 -10.361 0.053 -0.082 12.810
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0.026 -0.034 -0.017 12.670 -0.082 0.023 -15.572 0.110
-0.000 0.000 0.053 -0.082 12.810 -0.071 0.110 -15.760
total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.054 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 318.48855 1180.45217 -398.14493 -82.69533 -147.65073 -681.34192
Hartree 974.26661 1644.48351 448.41923 -59.55700 -93.62907 -443.31896
E(xc) -204.59450 -204.15447 -204.97655 0.01891 -0.18599 -0.60464
Local -1868.05775 -3384.91309 -641.26508 142.60583 233.54076 1101.41506
n-local 14.87795 14.94667 15.64469 -0.56076 0.62171 0.99704
augment 7.45490 6.96245 7.93793 0.07061 0.18048 0.69518
Kinetic 747.62554 733.14589 762.02834 0.09622 7.35734 21.77727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4056465 -1.5438084 -2.8233170 -0.0215345 0.2345048 -0.3809655
in kB -3.8542723 -2.4734548 -4.5234545 -0.0345021 0.3757183 -0.6103744
external PRESSURE = -3.6170605 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
-----------------------------------------------------------------------------------------------
-.386E+02 0.177E+03 0.575E+02 0.387E+02 -.189E+03 -.661E+02 0.125E-01 0.124E+02 0.867E+01 0.226E-03 0.242E-04 -.129E-03
-.182E+03 -.638E+02 0.981E+02 0.196E+03 0.692E+02 -.104E+03 -.143E+02 -.533E+01 0.635E+01 -.278E-03 -.114E-03 0.290E-04
0.956E+02 0.503E+02 -.203E+03 -.961E+02 -.555E+02 0.226E+03 0.483E+00 0.533E+01 -.224E+02 -.136E-03 -.264E-03 0.870E-03
0.131E+03 -.127E+03 0.806E+02 -.148E+03 0.129E+03 -.953E+02 0.168E+02 -.190E+01 0.150E+02 0.310E-03 0.162E-03 -.121E-03
0.103E+03 0.147E+03 -.211E+02 -.106E+03 -.149E+03 0.214E+02 0.258E+01 0.264E+01 -.335E+00 -.104E-04 0.710E-03 0.574E-03
-.165E+03 0.884E+02 0.377E+02 0.169E+03 -.899E+02 -.382E+02 -.320E+01 0.144E+01 0.518E+00 -.232E-03 0.171E-03 0.277E-05
0.103E+03 -.106E+03 -.123E+03 -.104E+03 0.109E+03 0.125E+03 0.935E+00 -.196E+01 -.235E+01 0.186E-03 -.839E-03 0.281E-03
-.574E+02 -.159E+03 0.825E+02 0.576E+02 0.162E+03 -.830E+02 -.660E-01 -.303E+01 0.353E+00 0.273E-04 -.154E-03 0.389E-04
0.673E+01 0.399E+02 -.333E+02 -.654E+01 -.425E+02 0.355E+02 -.128E+00 0.254E+01 -.206E+01 -.204E-04 0.159E-04 0.318E-04
0.438E+02 0.197E+02 0.275E+02 -.462E+02 -.201E+02 -.296E+02 0.239E+01 0.346E+00 0.206E+01 0.208E-04 0.211E-04 0.604E-04
-.271E+02 0.259E+02 0.418E+02 0.281E+02 -.273E+02 -.447E+02 -.925E+00 0.142E+01 0.276E+01 -.132E-04 -.691E-05 -.154E-04
-.441E+02 0.123E+02 -.282E+02 0.463E+02 -.127E+02 0.306E+02 -.218E+01 0.241E+00 -.231E+01 -.289E-04 0.137E-04 0.402E-06
0.492E+02 -.190E+02 -.115E+02 -.523E+02 0.197E+02 0.114E+02 0.307E+01 -.813E+00 0.199E-01 0.391E-04 -.453E-04 0.730E-04
-.105E+02 -.286E+02 -.464E+02 0.120E+02 0.301E+02 0.487E+02 -.157E+01 -.142E+01 -.235E+01 -.178E-04 -.357E-04 0.221E-04
-.588E+00 -.803E+01 0.156E+02 0.255E+01 0.116E+02 -.186E+02 -.196E+01 -.362E+01 0.291E+01 0.325E-04 -.414E-04 0.356E-04
0.255E+01 -.256E+02 0.490E+02 -.310E+01 0.266E+02 -.520E+02 0.579E+00 -.957E+00 0.301E+01 0.209E-04 0.179E-04 -.284E-06
-.283E+02 -.412E+02 -.163E+02 0.299E+02 0.435E+02 0.181E+02 -.138E+01 -.225E+01 -.180E+01 -.641E-04 0.636E-05 -.233E-04
0.167E+02 0.998E+01 -.127E+02 -.187E+02 -.136E+02 0.156E+02 0.196E+01 0.363E+01 -.292E+01 0.633E-04 0.207E-04 0.281E-05
-----------------------------------------------------------------------------------------------
-.314E+01 -.869E+01 -.507E+01 -.121E-12 0.320E-13 0.320E-13 0.310E+01 0.869E+01 0.510E+01 0.125E-03 -.339E-03 0.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75562 2.24236 4.97947 0.063636 -0.028945 0.057387
5.93082 4.57616 4.27020 0.007861 0.119095 -0.016525
3.11168 3.49671 6.72937 -0.054017 0.121224 -0.036339
3.52038 5.54919 4.99968 -0.360618 -0.157646 0.359538
3.35711 2.14224 5.83004 -0.061352 -0.008963 -0.051363
6.15742 2.97845 4.54212 -0.124426 -0.097878 -0.000590
2.91484 5.10947 6.47652 -0.051646 0.181369 -0.007273
4.96788 5.90201 4.32028 0.149900 0.082238 -0.185575
3.42129 1.00197 6.76502 0.068654 -0.032163 0.122819
2.23850 1.98199 4.86210 0.006054 -0.018533 -0.056267
6.58925 2.33041 3.28452 0.101881 -0.025184 -0.093210
7.17018 2.85736 5.62223 0.017987 -0.074698 0.051053
1.47191 5.48335 6.46994 0.065651 -0.098227 0.004313
3.65649 5.79103 7.57422 0.001959 0.062987 -0.048100
3.40266 9.26399 5.03554 0.003419 -0.075038 -0.047055
4.70431 6.34935 2.92879 0.027850 0.033424 0.003220
5.61803 6.94535 5.15228 0.144225 0.046018 -0.019932
3.11250 8.72380 5.46827 -0.007020 -0.029081 -0.036102
-----------------------------------------------------------------------------------
total drift: -0.042711 0.001485 0.030239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2891298757 eV
energy without entropy= -91.3045884057 energy(sigma->0) = -91.29428272
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.218
2 1.234 2.982 0.005 4.221
3 1.240 2.968 0.006 4.213
4 1.240 2.967 0.006 4.212
5 0.674 0.961 0.309 1.944
6 0.672 0.958 0.311 1.941
7 0.674 0.956 0.300 1.929
8 0.675 0.964 0.311 1.950
9 0.154 0.001 0.000 0.154
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 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.74 1.25 26.17
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 152.880
User time (sec): 152.164
System time (sec): 0.716
Elapsed time (sec): 153.042
Maximum memory used (kb): 891132.
Average memory used (kb): N/A
Minor page faults: 130668
Major page faults: 0
Voluntary context switches: 2030