iterations/neb0_image04_iter137_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 02:52:23
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 0.466 0.243 0.487- 6 1.65 5 1.65
2 0.528 0.493 0.411- 6 1.62 8 1.64
3 0.312 0.352 0.680- 5 1.63 7 1.65
4 0.327 0.599 0.574- 18 0.97 7 1.65
5 0.326 0.228 0.575- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.587 0.345 0.441- 12 1.49 11 1.50 2 1.62 1 1.65
7 0.271 0.510 0.702- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.540 0.657 0.402- 16 1.47 17 1.48 15 1.49 2 1.64
9 0.332 0.103 0.655- 5 1.49
10 0.211 0.227 0.481- 5 1.49
11 0.646 0.281 0.319- 6 1.50
12 0.688 0.353 0.550- 6 1.49
13 0.124 0.526 0.710- 7 1.49
14 0.341 0.556 0.825- 7 1.48
15 0.412 0.735 0.401- 8 1.49
16 0.597 0.687 0.270- 8 1.47
17 0.628 0.705 0.511- 8 1.48
18 0.275 0.672 0.537- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465939760 0.242622870 0.486986510
0.528379950 0.493401320 0.410505120
0.311545170 0.351908060 0.680437760
0.326878050 0.598784610 0.574180930
0.326410850 0.228374820 0.574709800
0.586599620 0.344735170 0.440554210
0.271404550 0.510265470 0.702181880
0.539812640 0.657124680 0.402227250
0.332219860 0.102742680 0.655110630
0.210887470 0.227169700 0.480827120
0.645702600 0.280777230 0.318822050
0.687699950 0.353494950 0.550020180
0.123656570 0.525818920 0.710421000
0.340687740 0.556298560 0.825086340
0.412057980 0.734571150 0.400973560
0.597408310 0.686946090 0.270289130
0.628131760 0.705327560 0.510750000
0.274663230 0.672154070 0.536974560
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)
0.46593976 0.24262287 0.48698651
0.52837995 0.49340132 0.41050512
0.31154517 0.35190806 0.68043776
0.32687805 0.59878461 0.57418093
0.32641085 0.22837482 0.57470980
0.58659962 0.34473517 0.44055421
0.27140455 0.51026547 0.70218188
0.53981264 0.65712468 0.40222725
0.33221986 0.10274268 0.65511063
0.21088747 0.22716970 0.48082712
0.64570260 0.28077723 0.31882205
0.68769995 0.35349495 0.55002018
0.12365657 0.52581892 0.71042100
0.34068774 0.55629856 0.82508634
0.41205798 0.73457115 0.40097356
0.59740831 0.68694609 0.27028913
0.62813176 0.70532756 0.51075000
0.27466323 0.67215407 0.53697456
position of ions in cartesian coordinates (Angst):
4.65939760 2.42622870 4.86986510
5.28379950 4.93401320 4.10505120
3.11545170 3.51908060 6.80437760
3.26878050 5.98784610 5.74180930
3.26410850 2.28374820 5.74709800
5.86599620 3.44735170 4.40554210
2.71404550 5.10265470 7.02181880
5.39812640 6.57124680 4.02227250
3.32219860 1.02742680 6.55110630
2.10887470 2.27169700 4.80827120
6.45702600 2.80777230 3.18822050
6.87699950 3.53494950 5.50020180
1.23656570 5.25818920 7.10421000
3.40687740 5.56298560 8.25086340
4.12057980 7.34571150 4.00973560
5.97408310 6.86946090 2.70289130
6.28131760 7.05327560 5.10750000
2.74663230 6.72154070 5.36974560
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4069 (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) : 0.3692571E+03 (-0.1431491E+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 = 1012.86230377
-Hartree energ DENC = -2805.87356105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10736745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01068382
eigenvalues EBANDS = -270.55319312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.25705123 eV
energy without entropy = 369.26773505 energy(sigma->0) = 369.26061250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3649453E+03 (-0.3517161E+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 = 1012.86230377
-Hartree energ DENC = -2805.87356105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10736745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145585
eigenvalues EBANDS = -635.51065224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.31173178 eV
energy without entropy = 4.31027593 energy(sigma->0) = 4.31124649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9998448E+02 (-0.9966373E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2805.87356105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10736745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02202131
eigenvalues EBANDS = -735.51569598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67274650 eV
energy without entropy = -95.69476782 energy(sigma->0) = -95.68008694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4341709E+01 (-0.4330283E+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 = 1012.86230377
-Hartree energ DENC = -2805.87356105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10736745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02813432
eigenvalues EBANDS = -739.86351761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01445513 eV
energy without entropy = -100.04258945 energy(sigma->0) = -100.02383324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8345014E-01 (-0.8341131E-01)
number of electron 50.0000049 magnetization
augmentation part 2.6747554 magnetization
Broyden mixing:
rms(total) = 0.22277E+01 rms(broyden)= 0.22267E+01
rms(prec ) = 0.27381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2805.87356105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10736745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02753673
eigenvalues EBANDS = -739.94637017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09790527 eV
energy without entropy = -100.12544200 energy(sigma->0) = -100.10708418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8599778E+01 (-0.3038304E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1169160 magnetization
Broyden mixing:
rms(total) = 0.11633E+01 rms(broyden)= 0.11629E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
1.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2909.03642710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.79343424
PAW double counting = 3111.10150962 -3049.51988790
entropy T*S EENTRO = 0.02806847
eigenvalues EBANDS = -633.36227984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49812756 eV
energy without entropy = -91.52619602 energy(sigma->0) = -91.50748371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8611088E+00 (-0.1783250E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0299542 magnetization
Broyden mixing:
rms(total) = 0.48187E+00 rms(broyden)= 0.48181E+00
rms(prec ) = 0.59098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.1328 1.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2936.26336188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.91169375
PAW double counting = 4742.18276914 -4680.72624032
entropy T*S EENTRO = 0.02800270
eigenvalues EBANDS = -607.26733709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63701874 eV
energy without entropy = -90.66502144 energy(sigma->0) = -90.64635297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4022091E+00 (-0.5680999E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0520933 magnetization
Broyden mixing:
rms(total) = 0.16351E+00 rms(broyden)= 0.16349E+00
rms(prec ) = 0.22898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1777 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2952.16057399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17738637
PAW double counting = 5474.92480742 -5413.47638932
entropy T*S EENTRO = 0.02819739
eigenvalues EBANDS = -592.22569242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23480959 eV
energy without entropy = -90.26300698 energy(sigma->0) = -90.24420872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9374869E-01 (-0.1321455E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0553648 magnetization
Broyden mixing:
rms(total) = 0.44322E-01 rms(broyden)= 0.44300E-01
rms(prec ) = 0.91474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
2.3475 1.1153 1.1153 1.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2968.33036164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17483829
PAW double counting = 5761.45718186 -5700.06199865
entropy T*S EENTRO = 0.02695767
eigenvalues EBANDS = -576.90513340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14106090 eV
energy without entropy = -90.16801857 energy(sigma->0) = -90.15004679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8554185E-02 (-0.4623926E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0453001 magnetization
Broyden mixing:
rms(total) = 0.33784E-01 rms(broyden)= 0.33769E-01
rms(prec ) = 0.60876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.1941 2.1941 0.9497 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2976.73795522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52362803
PAW double counting = 5796.07505590 -5734.69275697
entropy T*S EENTRO = 0.02614949
eigenvalues EBANDS = -568.82408291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13250671 eV
energy without entropy = -90.15865620 energy(sigma->0) = -90.14122321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4135763E-02 (-0.1095562E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0507843 magnetization
Broyden mixing:
rms(total) = 0.12868E-01 rms(broyden)= 0.12860E-01
rms(prec ) = 0.34566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.6498 2.1970 1.0531 1.0531 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2978.51502791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48218592
PAW double counting = 5738.16643320 -5676.74370978
entropy T*S EENTRO = 0.02710101
eigenvalues EBANDS = -567.05107988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13664248 eV
energy without entropy = -90.16374348 energy(sigma->0) = -90.14567615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2121816E-02 (-0.4714613E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0498563 magnetization
Broyden mixing:
rms(total) = 0.12458E-01 rms(broyden)= 0.12455E-01
rms(prec ) = 0.24723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
2.6715 2.6715 0.9263 1.1703 1.1703 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2981.74755050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59229699
PAW double counting = 5747.42726919 -5686.00186063
entropy T*S EENTRO = 0.02676768
eigenvalues EBANDS = -563.93314199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13876429 eV
energy without entropy = -90.16553197 energy(sigma->0) = -90.14768685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.4144687E-02 (-0.3369938E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0482946 magnetization
Broyden mixing:
rms(total) = 0.86025E-02 rms(broyden)= 0.85968E-02
rms(prec ) = 0.15940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
3.1317 2.4895 1.8238 0.9399 1.1193 1.1193 1.0327 1.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2983.20360295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59620165
PAW double counting = 5733.79531187 -5672.36240118
entropy T*S EENTRO = 0.02536251
eigenvalues EBANDS = -562.49123585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14290898 eV
energy without entropy = -90.16827149 energy(sigma->0) = -90.15136315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2991046E-02 (-0.1049565E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0480189 magnetization
Broyden mixing:
rms(total) = 0.67969E-02 rms(broyden)= 0.67942E-02
rms(prec ) = 0.11317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
3.9855 2.3773 2.3773 1.1844 1.1844 1.0020 0.8909 0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.28472237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62162119
PAW double counting = 5740.29701883 -5678.86146199
entropy T*S EENTRO = 0.02447635
eigenvalues EBANDS = -561.44028701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14590003 eV
energy without entropy = -90.17037638 energy(sigma->0) = -90.15405881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2014386E-02 (-0.4568947E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0479857 magnetization
Broyden mixing:
rms(total) = 0.35238E-02 rms(broyden)= 0.35188E-02
rms(prec ) = 0.74574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
4.5216 2.5192 2.2868 1.5429 1.0480 1.0480 1.1166 1.1166 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.77698497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62866195
PAW double counting = 5738.08387754 -5676.64933702
entropy T*S EENTRO = 0.02365276
eigenvalues EBANDS = -560.95523964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14791441 eV
energy without entropy = -90.17156717 energy(sigma->0) = -90.15579866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1811445E-02 (-0.2746284E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0483578 magnetization
Broyden mixing:
rms(total) = 0.44672E-02 rms(broyden)= 0.44584E-02
rms(prec ) = 0.81085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
4.5312 2.5476 2.5476 1.4845 0.9855 0.9855 1.0187 1.0187 1.0850 1.0850
0.7675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.76238389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61808415
PAW double counting = 5736.49606024 -5675.06088828
entropy T*S EENTRO = 0.02216446
eigenvalues EBANDS = -560.96021751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14972586 eV
energy without entropy = -90.17189032 energy(sigma->0) = -90.15711401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2106382E-03 (-0.1115086E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0484729 magnetization
Broyden mixing:
rms(total) = 0.44112E-02 rms(broyden)= 0.44089E-02
rms(prec ) = 0.83002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
4.4807 2.5919 2.5919 1.3013 1.3013 1.0135 1.0486 1.0486 0.9453 0.9453
0.6057 0.4520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.81549029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62043888
PAW double counting = 5737.65752652 -5676.22275318
entropy T*S EENTRO = 0.02143221
eigenvalues EBANDS = -560.90854561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14993650 eV
energy without entropy = -90.17136871 energy(sigma->0) = -90.15708057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1979703E-04 (-0.2060317E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0484794 magnetization
Broyden mixing:
rms(total) = 0.42068E-02 rms(broyden)= 0.42068E-02
rms(prec ) = 0.79615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
4.8560 1.5464 2.9653 2.7428 1.4071 1.4071 1.0359 1.0359 1.1777 1.1777
0.9531 0.6776 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.80659687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61982788
PAW double counting = 5737.30018083 -5675.86526695
entropy T*S EENTRO = 0.02164113
eigenvalues EBANDS = -560.91715767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14991670 eV
energy without entropy = -90.17155782 energy(sigma->0) = -90.15713041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.4612828E-03 (-0.6584715E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0498156 magnetization
Broyden mixing:
rms(total) = 0.78502E-02 rms(broyden)= 0.78428E-02
rms(prec ) = 0.10286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
5.3772 3.5077 2.6463 2.6463 1.0829 1.0829 1.3182 1.3182 1.1564 1.1564
0.9570 0.6455 0.6455 0.5956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.73909966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61269350
PAW double counting = 5739.32788972 -5677.89035516
entropy T*S EENTRO = 0.02416683
eigenvalues EBANDS = -560.98312819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15037798 eV
energy without entropy = -90.17454481 energy(sigma->0) = -90.15843359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1496315E-03 (-0.4516220E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0495341 magnetization
Broyden mixing:
rms(total) = 0.84650E-02 rms(broyden)= 0.84615E-02
rms(prec ) = 0.10727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
5.4452 4.1410 2.6907 2.5079 1.0900 1.0900 1.2345 1.2345 1.1983 1.1983
0.9476 0.6441 0.5794 0.5794 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.79578950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61509348
PAW double counting = 5740.90925354 -5679.47226954
entropy T*S EENTRO = 0.02536960
eigenvalues EBANDS = -560.92934090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15022835 eV
energy without entropy = -90.17559795 energy(sigma->0) = -90.15868488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1932542E-04 (-0.6101509E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0494615 magnetization
Broyden mixing:
rms(total) = 0.82474E-02 rms(broyden)= 0.82471E-02
rms(prec ) = 0.10577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6259
5.4756 4.4561 2.7158 2.4691 1.2548 1.2548 1.1705 1.1705 1.0899 1.0899
0.9444 0.7056 0.7056 0.5438 0.5438 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.79049016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61465627
PAW double counting = 5740.31664112 -5678.87958495
entropy T*S EENTRO = 0.02554107
eigenvalues EBANDS = -560.93442733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15020902 eV
energy without entropy = -90.17575010 energy(sigma->0) = -90.15872272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1713416E-03 (-0.1144703E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0492467 magnetization
Broyden mixing:
rms(total) = 0.54130E-02 rms(broyden)= 0.54114E-02
rms(prec ) = 0.69281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
6.2641 6.1295 3.2491 2.6284 1.9126 1.2462 1.2462 1.1533 1.1533 1.1819
0.9476 0.9476 0.9614 0.8766 0.7006 0.7006 0.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.81629845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61460815
PAW double counting = 5737.63254144 -5676.19564772
entropy T*S EENTRO = 0.02610553
eigenvalues EBANDS = -560.90914428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15038037 eV
energy without entropy = -90.17648590 energy(sigma->0) = -90.15908221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.8984929E-03 (-0.1886761E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0493461 magnetization
Broyden mixing:
rms(total) = 0.58189E-02 rms(broyden)= 0.58124E-02
rms(prec ) = 0.68791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7713
6.3602 6.1275 3.2487 2.6300 1.9053 1.2534 1.2534 1.1535 1.1535 1.1875
0.9521 0.9521 0.9614 0.8741 0.6920 0.6920 0.4169 0.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.84972145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61133155
PAW double counting = 5732.79329086 -5671.35658239
entropy T*S EENTRO = 0.02773138
eigenvalues EBANDS = -560.87478378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15127886 eV
energy without entropy = -90.17901024 energy(sigma->0) = -90.16052265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1771188E-04 (-0.1935074E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0492093 magnetization
Broyden mixing:
rms(total) = 0.43599E-02 rms(broyden)= 0.43596E-02
rms(prec ) = 0.56909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
6.2818 6.1981 3.2380 2.6255 1.9205 1.2140 1.2140 1.1431 1.1431 1.1809
0.9358 0.9358 0.9612 0.8593 0.7162 0.7162 0.4222 0.2317 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.84499151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61111216
PAW double counting = 5732.61856898 -5671.18181726
entropy T*S EENTRO = 0.02767146
eigenvalues EBANDS = -560.87929536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15129657 eV
energy without entropy = -90.17896803 energy(sigma->0) = -90.16052039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) : 0.9743549E-05 (-0.1895190E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0492093 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1012.86230377
-Hartree energ DENC = -2984.84711441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61140630
PAW double counting = 5732.95931095 -5671.52261764
entropy T*S EENTRO = 0.02761727
eigenvalues EBANDS = -560.87734427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15128683 eV
energy without entropy = -90.17890410 energy(sigma->0) = -90.16049258
--------------------------------------------------------------------------------------------------------
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 -79.5936 2 -79.6429 3 -79.6292 4 -79.6814 5 -93.0919
6 -93.0792 7 -92.9550 8 -92.6073 9 -39.6464 10 -39.6522
11 -39.6152 12 -39.6349 13 -39.4892 14 -39.4213 15 -39.6052
16 -39.4187 17 -39.6610 18 -44.0034
E-fermi : -5.7171 XC(G=0): -2.5999 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2586 2.00000
2 -23.9297 2.00000
3 -23.6840 2.00000
4 -23.2605 2.00000
5 -14.0693 2.00000
6 -13.3784 2.00000
7 -12.6435 2.00000
8 -11.4893 2.00000
9 -10.4783 2.00000
10 -9.9479 2.00000
11 -9.3817 2.00000
12 -9.2392 2.00000
13 -8.9362 2.00000
14 -8.8640 2.00000
15 -8.3436 2.00000
16 -8.0936 2.00000
17 -7.8696 2.00000
18 -7.3284 2.00000
19 -7.1849 2.00000
20 -6.9375 2.00000
21 -6.7467 2.00000
22 -6.3503 2.00007
23 -6.1731 2.00584
24 -5.9781 2.06914
25 -5.8576 1.92141
26 -0.0226 0.00000
27 0.2418 0.00000
28 0.5285 0.00000
29 0.6450 0.00000
30 0.9070 0.00000
31 1.2323 0.00000
32 1.3647 0.00000
33 1.5503 0.00000
34 1.6290 0.00000
35 1.7720 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2592 2.00000
2 -23.9301 2.00000
3 -23.6846 2.00000
4 -23.2608 2.00000
5 -14.0695 2.00000
6 -13.3787 2.00000
7 -12.6439 2.00000
8 -11.4900 2.00000
9 -10.4773 2.00000
10 -9.9487 2.00000
11 -9.3843 2.00000
12 -9.2390 2.00000
13 -8.9358 2.00000
14 -8.8635 2.00000
15 -8.3443 2.00000
16 -8.0943 2.00000
17 -7.8705 2.00000
18 -7.3287 2.00000
19 -7.1855 2.00000
20 -6.9398 2.00000
21 -6.7474 2.00000
22 -6.3517 2.00007
23 -6.1747 2.00566
24 -5.9743 2.06985
25 -5.8625 1.93781
26 0.1490 0.00000
27 0.2898 0.00000
28 0.5172 0.00000
29 0.6396 0.00000
30 0.7951 0.00000
31 1.0199 0.00000
32 1.3068 0.00000
33 1.4153 0.00000
34 1.6394 0.00000
35 1.7071 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2590 2.00000
2 -23.9300 2.00000
3 -23.6845 2.00000
4 -23.2610 2.00000
5 -14.0688 2.00000
6 -13.3786 2.00000
7 -12.6459 2.00000
8 -11.4900 2.00000
9 -10.4732 2.00000
10 -9.9501 2.00000
11 -9.3838 2.00000
12 -9.2450 2.00000
13 -8.9357 2.00000
14 -8.8597 2.00000
15 -8.3451 2.00000
16 -8.0966 2.00000
17 -7.8723 2.00000
18 -7.3287 2.00000
19 -7.1831 2.00000
20 -6.9381 2.00000
21 -6.7451 2.00000
22 -6.3442 2.00009
23 -6.1811 2.00498
24 -5.9800 2.06872
25 -5.8547 1.91128
26 0.0169 0.00000
27 0.3079 0.00000
28 0.4570 0.00000
29 0.6904 0.00000
30 0.9990 0.00000
31 1.0711 0.00000
32 1.2003 0.00000
33 1.5838 0.00000
34 1.6327 0.00000
35 1.7289 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2593 2.00000
2 -23.9300 2.00000
3 -23.6845 2.00000
4 -23.2609 2.00000
5 -14.0695 2.00000
6 -13.3786 2.00000
7 -12.6440 2.00000
8 -11.4901 2.00000
9 -10.4782 2.00000
10 -9.9485 2.00000
11 -9.3823 2.00000
12 -9.2396 2.00000
13 -8.9369 2.00000
14 -8.8641 2.00000
15 -8.3431 2.00000
16 -8.0955 2.00000
17 -7.8702 2.00000
18 -7.3284 2.00000
19 -7.1863 2.00000
20 -6.9385 2.00000
21 -6.7468 2.00000
22 -6.3503 2.00007
23 -6.1738 2.00576
24 -5.9790 2.06895
25 -5.8591 1.92675
26 0.0506 0.00000
27 0.2527 0.00000
28 0.5327 0.00000
29 0.6701 0.00000
30 0.7842 0.00000
31 1.2477 0.00000
32 1.3093 0.00000
33 1.4731 0.00000
34 1.6060 0.00000
35 1.7566 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2590 2.00000
2 -23.9301 2.00000
3 -23.6846 2.00000
4 -23.2609 2.00000
5 -14.0688 2.00000
6 -13.3786 2.00000
7 -12.6459 2.00000
8 -11.4902 2.00000
9 -10.4718 2.00000
10 -9.9505 2.00000
11 -9.3860 2.00000
12 -9.2443 2.00000
13 -8.9349 2.00000
14 -8.8587 2.00000
15 -8.3452 2.00000
16 -8.0967 2.00000
17 -7.8725 2.00000
18 -7.3283 2.00000
19 -7.1828 2.00000
20 -6.9398 2.00000
21 -6.7451 2.00000
22 -6.3451 2.00008
23 -6.1818 2.00491
24 -5.9756 2.06963
25 -5.8587 1.92523
26 0.1700 0.00000
27 0.3209 0.00000
28 0.5823 0.00000
29 0.5915 0.00000
30 0.8421 0.00000
31 1.1235 0.00000
32 1.2069 0.00000
33 1.3751 0.00000
34 1.5081 0.00000
35 1.6954 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2590 2.00000
2 -23.9300 2.00000
3 -23.6845 2.00000
4 -23.2609 2.00000
5 -14.0688 2.00000
6 -13.3786 2.00000
7 -12.6459 2.00000
8 -11.4900 2.00000
9 -10.4728 2.00000
10 -9.9501 2.00000
11 -9.3838 2.00000
12 -9.2450 2.00000
13 -8.9361 2.00000
14 -8.8594 2.00000
15 -8.3440 2.00000
16 -8.0980 2.00000
17 -7.8723 2.00000
18 -7.3283 2.00000
19 -7.1833 2.00000
20 -6.9383 2.00000
21 -6.7445 2.00000
22 -6.3435 2.00009
23 -6.1813 2.00496
24 -5.9802 2.06869
25 -5.8555 1.91400
26 0.0434 0.00000
27 0.2939 0.00000
28 0.5616 0.00000
29 0.6977 0.00000
30 0.9297 0.00000
31 1.0844 0.00000
32 1.3172 0.00000
33 1.4735 0.00000
34 1.5305 0.00000
35 1.5769 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2591 2.00000
2 -23.9301 2.00000
3 -23.6845 2.00000
4 -23.2610 2.00000
5 -14.0695 2.00000
6 -13.3787 2.00000
7 -12.6440 2.00000
8 -11.4902 2.00000
9 -10.4769 2.00000
10 -9.9488 2.00000
11 -9.3842 2.00000
12 -9.2389 2.00000
13 -8.9362 2.00000
14 -8.8634 2.00000
15 -8.3434 2.00000
16 -8.0956 2.00000
17 -7.8704 2.00000
18 -7.3282 2.00000
19 -7.1861 2.00000
20 -6.9399 2.00000
21 -6.7468 2.00000
22 -6.3506 2.00007
23 -6.1744 2.00570
24 -5.9747 2.06978
25 -5.8631 1.93987
26 0.1536 0.00000
27 0.3266 0.00000
28 0.5554 0.00000
29 0.6987 0.00000
30 0.8061 0.00000
31 1.0681 0.00000
32 1.2648 0.00000
33 1.4153 0.00000
34 1.5322 0.00000
35 1.6054 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2587 2.00000
2 -23.9296 2.00000
3 -23.6841 2.00000
4 -23.2606 2.00000
5 -14.0686 2.00000
6 -13.3783 2.00000
7 -12.6457 2.00000
8 -11.4898 2.00000
9 -10.4712 2.00000
10 -9.9502 2.00000
11 -9.3857 2.00000
12 -9.2440 2.00000
13 -8.9350 2.00000
14 -8.8582 2.00000
15 -8.3439 2.00000
16 -8.0976 2.00000
17 -7.8721 2.00000
18 -7.3272 2.00000
19 -7.1825 2.00000
20 -6.9393 2.00000
21 -6.7441 2.00000
22 -6.3436 2.00009
23 -6.1814 2.00496
24 -5.9755 2.06964
25 -5.8589 1.92584
26 0.1718 0.00000
27 0.3188 0.00000
28 0.6089 0.00000
29 0.6314 0.00000
30 0.9281 0.00000
31 1.1699 0.00000
32 1.2803 0.00000
33 1.3620 0.00000
34 1.4533 0.00000
35 1.6553 0.00000
--------------------------------------------------------------------------------------------------------
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
13.665 -16.742 -0.041 -0.019 0.008 0.052 0.024 -0.011
-16.742 20.543 0.053 0.025 -0.011 -0.067 -0.031 0.014
-0.041 0.053 -10.240 0.021 -0.048 12.648 -0.027 0.064
-0.019 0.025 0.021 -10.235 0.058 -0.027 12.640 -0.078
0.008 -0.011 -0.048 0.058 -10.316 0.064 -0.078 12.749
0.052 -0.067 12.648 -0.027 0.064 -15.540 0.037 -0.087
0.024 -0.031 -0.027 12.640 -0.078 0.037 -15.530 0.105
-0.011 0.014 0.064 -0.078 12.749 -0.087 0.105 -15.676
total augmentation occupancy for first ion, spin component: 1
2.997 0.566 0.144 0.064 -0.026 0.058 0.026 -0.011
0.566 0.137 0.135 0.063 -0.028 0.026 0.012 -0.005
0.144 0.135 2.282 -0.037 0.092 0.291 -0.027 0.066
0.064 0.063 -0.037 2.276 -0.119 -0.027 0.283 -0.082
-0.026 -0.028 0.092 -0.119 2.429 0.066 -0.082 0.395
0.058 0.026 0.291 -0.027 0.066 0.042 -0.008 0.019
0.026 0.012 -0.027 0.283 -0.082 -0.008 0.041 -0.023
-0.011 -0.005 0.066 -0.082 0.395 0.019 -0.023 0.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 21.83691 1170.98494 -179.96169 -28.12642 -136.51923 -667.59442
Hartree 784.23384 1559.01276 641.71001 -12.01702 -75.21017 -488.55813
E(xc) -204.41992 -203.58045 -204.59168 -0.06808 -0.25156 -0.43624
Local -1392.84116 -3275.37092 -1055.07036 32.01754 200.82121 1146.77190
n-local 15.12322 16.90281 16.39792 -1.03883 0.03304 1.55281
augment 7.84523 6.11450 8.00251 0.67224 0.60361 0.12038
Kinetic 758.13198 715.20166 764.73816 8.98704 10.44195 7.15771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5568445 -3.2016435 -1.2420705 0.4264704 -0.0811559 -0.9859781
in kB -4.0965182 -5.1296007 -1.9900172 0.6832811 -0.1300261 -1.5797118
external PRESSURE = -3.7387121 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
-----------------------------------------------------------------------------------------------
-.487E+02 0.185E+03 0.668E+02 0.522E+02 -.202E+03 -.747E+02 -.367E+01 0.170E+02 0.804E+01 -.464E-01 -.356E-02 0.315E-01
-.539E+02 -.432E+02 0.120E+03 0.400E+02 0.411E+02 -.124E+03 0.139E+02 0.196E+01 0.403E+01 -.278E-01 0.272E-01 0.108E-01
0.631E+02 0.767E+02 -.175E+03 -.579E+02 -.829E+02 0.192E+03 -.523E+01 0.649E+01 -.171E+02 -.249E-01 0.362E-01 0.108E-01
0.413E+02 -.136E+03 0.628E+01 -.975E+01 0.123E+03 -.159E+02 -.317E+02 0.125E+02 0.959E+01 -.299E-01 -.677E-03 0.455E-01
0.103E+03 0.151E+03 0.732E+00 -.106E+03 -.153E+03 -.693E+00 0.302E+01 0.174E+01 -.238E+00 -.275E-01 0.866E-02 0.156E-01
-.167E+03 0.639E+02 0.453E+02 0.171E+03 -.647E+02 -.452E+02 -.358E+01 0.370E+00 -.508E-01 -.100E-01 0.311E-02 0.530E-02
0.982E+02 -.657E+02 -.146E+03 -.100E+03 0.685E+02 0.148E+03 0.200E+01 -.284E+01 -.212E+01 -.160E-01 0.522E-02 0.138E-01
-.535E+02 -.149E+03 0.524E+02 0.559E+02 0.153E+03 -.545E+02 -.260E+01 -.432E+01 0.199E+01 -.136E-01 0.184E-01 0.573E-02
0.704E+01 0.436E+02 -.251E+02 -.687E+01 -.462E+02 0.267E+02 -.121E+00 0.264E+01 -.172E+01 -.351E-02 0.294E-02 0.568E-03
0.441E+02 0.171E+02 0.281E+02 -.465E+02 -.171E+02 -.301E+02 0.245E+01 0.251E-01 0.199E+01 0.403E-03 0.156E-02 0.449E-02
-.304E+02 0.230E+02 0.397E+02 0.316E+02 -.242E+02 -.422E+02 -.122E+01 0.138E+01 0.253E+01 0.168E-02 -.207E-02 -.429E-02
-.460E+02 0.546E+01 -.273E+02 0.481E+02 -.528E+01 0.296E+02 -.211E+01 -.174E+00 -.229E+01 0.199E-02 0.794E-03 0.498E-02
0.496E+02 -.104E+02 -.161E+02 -.528E+02 0.107E+02 0.164E+02 0.313E+01 -.323E+00 -.178E+00 0.900E-02 -.456E-03 0.128E-02
-.100E+02 -.196E+02 -.482E+02 0.115E+02 0.205E+02 0.509E+02 -.151E+01 -.101E+01 -.264E+01 -.662E-02 -.187E-02 -.692E-02
0.198E+02 -.373E+02 0.195E+02 -.222E+02 0.388E+02 -.196E+02 0.254E+01 -.163E+01 0.694E-01 -.243E-02 -.630E-03 0.277E-02
-.203E+02 -.209E+02 0.395E+02 0.219E+02 0.217E+02 -.427E+02 -.120E+01 -.652E+00 0.289E+01 -.188E-03 0.262E-02 -.990E-03
-.335E+02 -.276E+02 -.215E+02 0.354E+02 0.288E+02 0.240E+02 -.189E+01 -.103E+01 -.232E+01 -.225E-02 0.171E-02 0.133E-02
0.611E+02 -.827E+02 0.348E+02 -.653E+02 0.886E+02 -.380E+02 0.419E+01 -.621E+01 0.330E+01 -.198E-02 -.182E-02 0.462E-02
-----------------------------------------------------------------------------------------------
0.238E+02 -.260E+02 -.590E+01 0.142E-13 -.568E-13 0.782E-13 -.236E+02 0.259E+02 0.574E+01 -.200E+00 0.974E-01 0.147E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65940 2.42623 4.86987 -0.236708 0.022646 0.168986
5.28380 4.93401 4.10505 -0.075561 -0.094150 -0.230540
3.11545 3.51908 6.80438 -0.061048 0.394283 0.145305
3.26878 5.98785 5.74181 -0.146133 0.213113 0.001743
3.26411 2.28375 5.74710 0.319458 -0.105991 -0.182498
5.86600 3.44735 4.40554 -0.020320 -0.443175 0.060254
2.71405 5.10265 7.02182 -0.133827 -0.076776 0.207782
5.39813 6.57125 4.02227 -0.148098 0.143386 -0.099871
3.32220 1.02743 6.55111 0.049404 0.056737 -0.109943
2.10887 2.27170 4.80827 -0.004333 -0.011845 -0.055595
6.45703 2.80777 3.18822 -0.042418 0.211920 0.046867
6.87700 3.53495 5.50020 0.003665 0.011710 0.005868
1.23657 5.25819 7.10421 -0.059103 -0.039183 0.058345
3.40688 5.56299 8.25086 -0.019875 -0.091149 0.062051
4.12058 7.34571 4.00974 0.071389 -0.113718 -0.060764
5.97408 6.86946 2.70289 0.380586 0.097515 -0.354415
6.28132 7.05328 5.10750 0.071353 0.118982 0.159841
2.74663 6.72154 5.36975 0.051568 -0.294306 0.176584
-----------------------------------------------------------------------------------
total drift: 0.021228 -0.014821 -0.006942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1512868267 eV
energy without entropy= -90.1789041006 energy(sigma->0) = -90.16049258
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.967 0.005 4.208
2 1.232 2.986 0.005 4.223
3 1.235 2.978 0.005 4.218
4 1.243 2.958 0.010 4.211
5 0.671 0.954 0.306 1.931
6 0.669 0.957 0.313 1.938
7 0.674 0.962 0.299 1.935
8 0.685 0.980 0.211 1.876
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.155
17 0.152 0.001 0.000 0.153
18 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.268
User time (sec): 161.368
System time (sec): 0.900
Elapsed time (sec): 162.447
Maximum memory used (kb): 888812.
Average memory used (kb): N/A
Minor page faults: 197871
Major page faults: 0
Voluntary context switches: 2389