iterations/neb0_image05_iter272_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 09:11:56
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 0.471 0.269 0.492- 6 1.64 5 1.65
2 0.605 0.505 0.527- 6 1.65 8 1.66
3 0.250 0.365 0.622- 5 1.62 7 1.64
4 0.168 0.603 0.523- 18 0.98 7 1.66
5 0.323 0.235 0.558- 9 1.48 10 1.48 3 1.62 1 1.65
6 0.613 0.348 0.475- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.235 0.526 0.653- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.579 0.656 0.463- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.342 0.139 0.668- 5 1.48
10 0.243 0.178 0.447- 5 1.48
11 0.646 0.348 0.329- 6 1.50
12 0.715 0.279 0.558- 6 1.49
13 0.132 0.544 0.757- 7 1.48
14 0.366 0.578 0.702- 7 1.48
15 0.539 0.750 0.571- 8 1.49
16 0.472 0.648 0.358- 8 1.50
17 0.705 0.703 0.397- 8 1.50
18 0.206 0.599 0.433- 4 0.98
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)
0.470617620 0.268924080 0.491531810
0.604635920 0.504883540 0.526983100
0.249676190 0.364994070 0.621586930
0.168494450 0.602973090 0.522700780
0.323270140 0.235090330 0.557775190
0.613228260 0.348359190 0.474840620
0.235398490 0.525811800 0.652937550
0.578830560 0.656178540 0.463307030
0.342093560 0.138571540 0.668197340
0.243173800 0.178189380 0.446836720
0.646336520 0.347529860 0.328605890
0.715469500 0.278949360 0.558181640
0.131744960 0.544326420 0.756781210
0.365610460 0.577505180 0.701815950
0.538777030 0.750327000 0.571182190
0.472194430 0.648333790 0.357790670
0.704575310 0.703043220 0.397301910
0.205958860 0.598527760 0.432701690
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)
0.47061762 0.26892408 0.49153181
0.60463592 0.50488354 0.52698310
0.24967619 0.36499407 0.62158693
0.16849445 0.60297309 0.52270078
0.32327014 0.23509033 0.55777519
0.61322826 0.34835919 0.47484062
0.23539849 0.52581180 0.65293755
0.57883056 0.65617854 0.46330703
0.34209356 0.13857154 0.66819734
0.24317380 0.17818938 0.44683672
0.64633652 0.34752986 0.32860589
0.71546950 0.27894936 0.55818164
0.13174496 0.54432642 0.75678121
0.36561046 0.57750518 0.70181595
0.53877703 0.75032700 0.57118219
0.47219443 0.64833379 0.35779067
0.70457531 0.70304322 0.39730191
0.20595886 0.59852776 0.43270169
position of ions in cartesian coordinates (Angst):
4.70617620 2.68924080 4.91531810
6.04635920 5.04883540 5.26983100
2.49676190 3.64994070 6.21586930
1.68494450 6.02973090 5.22700780
3.23270140 2.35090330 5.57775190
6.13228260 3.48359190 4.74840620
2.35398490 5.25811800 6.52937550
5.78830560 6.56178540 4.63307030
3.42093560 1.38571540 6.68197340
2.43173800 1.78189380 4.46836720
6.46336520 3.47529860 3.28605890
7.15469500 2.78949360 5.58181640
1.31744960 5.44326420 7.56781210
3.65610460 5.77505180 7.01815950
5.38777030 7.50327000 5.71182190
4.72194430 6.48333790 3.57790670
7.04575310 7.03043220 3.97301910
2.05958860 5.98527760 4.32701690
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3671004E+03 (-0.1430364E+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 = 887.17538336
-Hartree energ DENC = -2682.74647254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82661042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00686636
eigenvalues EBANDS = -269.87303351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.10043937 eV
energy without entropy = 367.10730572 energy(sigma->0) = 367.10272815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628137E+03 (-0.3497746E+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 = 887.17538336
-Hartree energ DENC = -2682.74647254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82661042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00786819
eigenvalues EBANDS = -632.70142211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.28678532 eV
energy without entropy = 4.27891713 energy(sigma->0) = 4.28416259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9950728E+02 (-0.9915155E+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 = 887.17538336
-Hartree energ DENC = -2682.74647254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82661042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01569636
eigenvalues EBANDS = -732.21653014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.22049454 eV
energy without entropy = -95.23619090 energy(sigma->0) = -95.22572666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4900941E+01 (-0.4887974E+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 = 887.17538336
-Hartree energ DENC = -2682.74647254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82661042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01844525
eigenvalues EBANDS = -737.12021984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12143536 eV
energy without entropy = -100.13988061 energy(sigma->0) = -100.12758378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9755857E-01 (-0.9750657E-01)
number of electron 50.0000057 magnetization
augmentation part 2.6700383 magnetization
Broyden mixing:
rms(total) = 0.22153E+01 rms(broyden)= 0.22141E+01
rms(prec ) = 0.27274E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2682.74647254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82661042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01814791
eigenvalues EBANDS = -737.21748107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21899393 eV
energy without entropy = -100.23714184 energy(sigma->0) = -100.22504323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8627771E+01 (-0.3126408E+01)
number of electron 50.0000048 magnetization
augmentation part 2.1022236 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2785.39151918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58861666
PAW double counting = 3094.78903113 -3033.19774389
entropy T*S EENTRO = 0.02052703
eigenvalues EBANDS = -631.21066931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59122300 eV
energy without entropy = -91.61175003 energy(sigma->0) = -91.59806534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8222247E+00 (-0.1731097E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0193774 magnetization
Broyden mixing:
rms(total) = 0.48404E+00 rms(broyden)= 0.48397E+00
rms(prec ) = 0.59058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.1271 1.3963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2810.80513482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63558757
PAW double counting = 4694.14930625 -4632.65492562
entropy T*S EENTRO = 0.01799287
eigenvalues EBANDS = -606.92235914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76899833 eV
energy without entropy = -90.78699120 energy(sigma->0) = -90.77499596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3802084E+00 (-0.5601870E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0411180 magnetization
Broyden mixing:
rms(total) = 0.16704E+00 rms(broyden)= 0.16702E+00
rms(prec ) = 0.22828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1905 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2826.01620754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88838511
PAW double counting = 5416.06653029 -5354.57796210
entropy T*S EENTRO = 0.01646077
eigenvalues EBANDS = -592.57653103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38878995 eV
energy without entropy = -90.40525072 energy(sigma->0) = -90.39427687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8647713E-01 (-0.1262422E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0439680 magnetization
Broyden mixing:
rms(total) = 0.43601E-01 rms(broyden)= 0.43577E-01
rms(prec ) = 0.87257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.3952 1.1019 1.1019 1.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2841.79819353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89950003
PAW double counting = 5712.93182104 -5651.49987005
entropy T*S EENTRO = 0.01544046
eigenvalues EBANDS = -577.66154533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30231282 eV
energy without entropy = -90.31775328 energy(sigma->0) = -90.30745964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.7449321E-02 (-0.4615421E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0338834 magnetization
Broyden mixing:
rms(total) = 0.32185E-01 rms(broyden)= 0.32170E-01
rms(prec ) = 0.56552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.2570 2.2570 0.9475 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2850.39046640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26683737
PAW double counting = 5750.50411718 -5689.08634546
entropy T*S EENTRO = 0.01483911
eigenvalues EBANDS = -569.41437986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29486350 eV
energy without entropy = -90.30970261 energy(sigma->0) = -90.29980987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4048124E-02 (-0.8970046E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0384157 magnetization
Broyden mixing:
rms(total) = 0.12280E-01 rms(broyden)= 0.12276E-01
rms(prec ) = 0.33157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.6344 1.9943 0.9907 1.2641 1.1992 1.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2851.20401985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18975877
PAW double counting = 5687.08733641 -5625.63213775
entropy T*S EENTRO = 0.01511296
eigenvalues EBANDS = -568.56549672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29891162 eV
energy without entropy = -90.31402458 energy(sigma->0) = -90.30394928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2537540E-02 (-0.6131015E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0406353 magnetization
Broyden mixing:
rms(total) = 0.13555E-01 rms(broyden)= 0.13549E-01
rms(prec ) = 0.24994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.6843 2.5844 0.9491 1.1450 1.1450 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2854.13992317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28948991
PAW double counting = 5696.73810499 -5635.27702453
entropy T*S EENTRO = 0.01518001
eigenvalues EBANDS = -565.73781092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30144916 eV
energy without entropy = -90.31662917 energy(sigma->0) = -90.30650917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2812743E-02 (-0.2169367E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0383410 magnetization
Broyden mixing:
rms(total) = 0.82478E-02 rms(broyden)= 0.82454E-02
rms(prec ) = 0.16007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
3.5037 2.3731 2.2268 0.9546 1.0868 1.0868 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2855.33867935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29279558
PAW double counting = 5682.94967919 -5621.48692553
entropy T*S EENTRO = 0.01513394
eigenvalues EBANDS = -564.54680029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30426191 eV
energy without entropy = -90.31939585 energy(sigma->0) = -90.30930655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.4221523E-02 (-0.1753595E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0369358 magnetization
Broyden mixing:
rms(total) = 0.74101E-02 rms(broyden)= 0.74075E-02
rms(prec ) = 0.10740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
4.4797 2.4370 2.4370 1.1461 1.1461 1.0749 0.8937 0.9596 0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.05405058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33497464
PAW double counting = 5695.35757532 -5633.89486394
entropy T*S EENTRO = 0.01520394
eigenvalues EBANDS = -562.87785737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30848343 eV
energy without entropy = -90.32368737 energy(sigma->0) = -90.31355141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2002224E-02 (-0.2992655E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0371168 magnetization
Broyden mixing:
rms(total) = 0.43531E-02 rms(broyden)= 0.43525E-02
rms(prec ) = 0.66067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
5.1799 2.6366 2.3316 1.0954 1.0954 1.3213 0.9340 1.0844 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.34516193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33523005
PAW double counting = 5693.27057937 -5631.80817774
entropy T*S EENTRO = 0.01534745
eigenvalues EBANDS = -562.58883740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31048565 eV
energy without entropy = -90.32583310 energy(sigma->0) = -90.31560147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2126041E-02 (-0.1365347E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0394476 magnetization
Broyden mixing:
rms(total) = 0.56230E-02 rms(broyden)= 0.56178E-02
rms(prec ) = 0.73763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
6.0429 2.8479 2.5554 1.7120 1.0451 1.0451 1.1300 1.1300 1.0157 1.0157
0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.19557419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31478052
PAW double counting = 5687.24802093 -5625.78183999
entropy T*S EENTRO = 0.01571520
eigenvalues EBANDS = -562.72424873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31261169 eV
energy without entropy = -90.32832689 energy(sigma->0) = -90.31785009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4631611E-03 (-0.2556614E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0385203 magnetization
Broyden mixing:
rms(total) = 0.32795E-02 rms(broyden)= 0.32789E-02
rms(prec ) = 0.40947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7774
6.1771 2.8616 2.3540 1.9378 0.9649 0.9649 0.9258 0.9442 1.0669 1.0669
1.0323 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.34771506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32064011
PAW double counting = 5690.89243290 -5629.42867028
entropy T*S EENTRO = 0.01574483
eigenvalues EBANDS = -562.57604191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31307486 eV
energy without entropy = -90.32881969 energy(sigma->0) = -90.31832313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1490142E-03 (-0.3919234E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0385458 magnetization
Broyden mixing:
rms(total) = 0.23910E-02 rms(broyden)= 0.23908E-02
rms(prec ) = 0.31399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9245
6.9590 3.3487 2.4261 2.3121 1.6212 1.0657 1.0657 1.1168 1.1168 1.0776
1.0776 0.9155 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.29295115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31681351
PAW double counting = 5690.04674989 -5628.58197706
entropy T*S EENTRO = 0.01572823
eigenvalues EBANDS = -562.62812184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31322387 eV
energy without entropy = -90.32895210 energy(sigma->0) = -90.31846661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) :-0.3944882E-03 (-0.1646136E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0379927 magnetization
Broyden mixing:
rms(total) = 0.12280E-02 rms(broyden)= 0.12256E-02
rms(prec ) = 0.15961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
7.2664 3.7753 2.4775 2.2698 1.5140 1.0131 1.0131 1.0368 1.0368 1.1298
1.1298 0.9272 0.9272 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.33061298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31843176
PAW double counting = 5693.10685894 -5631.64238315
entropy T*S EENTRO = 0.01576720
eigenvalues EBANDS = -562.59221467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31361836 eV
energy without entropy = -90.32938555 energy(sigma->0) = -90.31887409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2842526E-04 (-0.1880808E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0379747 magnetization
Broyden mixing:
rms(total) = 0.10739E-02 rms(broyden)= 0.10737E-02
rms(prec ) = 0.13814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8606
7.4353 3.9078 2.5912 2.2257 1.7445 1.0672 1.0672 1.0435 1.0435 1.1281
1.1281 0.9620 0.9102 0.8272 0.8272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.32196983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31781851
PAW double counting = 5692.74161954 -5631.27721803
entropy T*S EENTRO = 0.01583452
eigenvalues EBANDS = -562.60026605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31364678 eV
energy without entropy = -90.32948130 energy(sigma->0) = -90.31892496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.3642841E-04 (-0.1114529E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0379232 magnetization
Broyden mixing:
rms(total) = 0.80061E-03 rms(broyden)= 0.80032E-03
rms(prec ) = 0.10572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
7.6321 3.9757 2.5424 2.3268 1.9740 1.1419 1.1419 0.9997 0.9997 1.1302
1.1302 1.0506 0.9822 0.9822 0.8916 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.33307228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31877326
PAW double counting = 5692.82633254 -5631.36224340
entropy T*S EENTRO = 0.01592202
eigenvalues EBANDS = -562.58992991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31368321 eV
energy without entropy = -90.32960523 energy(sigma->0) = -90.31899055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.2273032E-04 (-0.4093012E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0379211 magnetization
Broyden mixing:
rms(total) = 0.66311E-03 rms(broyden)= 0.66301E-03
rms(prec ) = 0.91011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8980
7.9099 4.4629 2.6732 2.4528 1.9806 1.1726 1.1726 1.4537 1.1027 1.1027
1.1740 1.1740 0.9635 0.9635 0.9116 0.7982 0.7982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.32955236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31873379
PAW double counting = 5692.42144872 -5630.95731489
entropy T*S EENTRO = 0.01599508
eigenvalues EBANDS = -562.59355083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31370594 eV
energy without entropy = -90.32970102 energy(sigma->0) = -90.31903763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1119422E-04 (-0.6150679E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0380247 magnetization
Broyden mixing:
rms(total) = 0.32197E-03 rms(broyden)= 0.32142E-03
rms(prec ) = 0.55525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
7.9309 4.5862 2.6969 2.5943 2.0685 1.1839 1.1839 1.4583 1.1084 1.1084
1.1725 1.1725 0.8045 0.8045 0.9646 0.9646 0.8931 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.31761288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31806552
PAW double counting = 5691.83524350 -5630.37088717
entropy T*S EENTRO = 0.01608164
eigenvalues EBANDS = -562.60514230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31371714 eV
energy without entropy = -90.32979878 energy(sigma->0) = -90.31907768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.2139280E-05 (-0.2047914E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0380247 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.17538336
-Hartree energ DENC = -2857.31805571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31804506
PAW double counting = 5691.79333806 -5630.32897308
entropy T*S EENTRO = 0.01615694
eigenvalues EBANDS = -562.60476510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31371928 eV
energy without entropy = -90.32987621 energy(sigma->0) = -90.31910492
--------------------------------------------------------------------------------------------------------
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 -79.6908 2 -79.6818 3 -79.6990 4 -79.5701 5 -93.0763
6 -93.1589 7 -92.9504 8 -92.8663 9 -39.5993 10 -39.6434
11 -39.6451 12 -39.6651 13 -39.4440 14 -39.6842 15 -39.9074
16 -39.8466 17 -39.7008 18 -43.8528
E-fermi : -5.7084 XC(G=0): -2.6430 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1786 2.00000
2 -23.9342 2.00000
3 -23.6320 2.00000
4 -23.3367 2.00000
5 -14.0926 2.00000
6 -13.4303 2.00000
7 -12.5927 2.00000
8 -11.7200 2.00000
9 -10.5407 2.00000
10 -9.6184 2.00000
11 -9.5764 2.00000
12 -9.2120 2.00000
13 -8.8553 2.00000
14 -8.7694 2.00000
15 -8.4205 2.00000
16 -8.0257 2.00000
17 -7.7944 2.00000
18 -7.7133 2.00000
19 -7.3055 2.00000
20 -6.9379 2.00000
21 -6.8329 2.00000
22 -6.4503 2.00000
23 -6.3403 2.00007
24 -6.1097 2.01565
25 -5.8701 1.98419
26 -0.0795 0.00000
27 0.0564 0.00000
28 0.3378 0.00000
29 0.6357 0.00000
30 0.6707 0.00000
31 1.3194 0.00000
32 1.3826 0.00000
33 1.5430 0.00000
34 1.6143 0.00000
35 1.7179 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.9347 2.00000
3 -23.6324 2.00000
4 -23.3372 2.00000
5 -14.0928 2.00000
6 -13.4308 2.00000
7 -12.5930 2.00000
8 -11.7203 2.00000
9 -10.5413 2.00000
10 -9.6175 2.00000
11 -9.5751 2.00000
12 -9.2114 2.00000
13 -8.8623 2.00000
14 -8.7700 2.00000
15 -8.4183 2.00000
16 -8.0320 2.00000
17 -7.7927 2.00000
18 -7.7080 2.00000
19 -7.3072 2.00000
20 -6.9425 2.00000
21 -6.8328 2.00000
22 -6.4511 2.00000
23 -6.3409 2.00007
24 -6.1101 2.01555
25 -5.8720 1.98887
26 0.0122 0.00000
27 0.1694 0.00000
28 0.3248 0.00000
29 0.5475 0.00000
30 0.8532 0.00000
31 1.0038 0.00000
32 1.2720 0.00000
33 1.4580 0.00000
34 1.6363 0.00000
35 1.7196 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1791 2.00000
2 -23.9346 2.00000
3 -23.6326 2.00000
4 -23.3372 2.00000
5 -14.0926 2.00000
6 -13.4307 2.00000
7 -12.5939 2.00000
8 -11.7201 2.00000
9 -10.5376 2.00000
10 -9.6178 2.00000
11 -9.5823 2.00000
12 -9.2109 2.00000
13 -8.8541 2.00000
14 -8.7696 2.00000
15 -8.4259 2.00000
16 -8.0299 2.00000
17 -7.7929 2.00000
18 -7.7136 2.00000
19 -7.3057 2.00000
20 -6.9344 2.00000
21 -6.8343 2.00000
22 -6.4497 2.00000
23 -6.3442 2.00007
24 -6.1096 2.01569
25 -5.8685 1.98022
26 -0.0693 0.00000
27 0.1663 0.00000
28 0.4998 0.00000
29 0.5633 0.00000
30 0.6694 0.00000
31 0.9895 0.00000
32 1.3746 0.00000
33 1.5080 0.00000
34 1.5616 0.00000
35 1.6808 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1792 2.00000
2 -23.9346 2.00000
3 -23.6325 2.00000
4 -23.3372 2.00000
5 -14.0929 2.00000
6 -13.4307 2.00000
7 -12.5930 2.00000
8 -11.7205 2.00000
9 -10.5409 2.00000
10 -9.6186 2.00000
11 -9.5767 2.00000
12 -9.2125 2.00000
13 -8.8557 2.00000
14 -8.7699 2.00000
15 -8.4211 2.00000
16 -8.0261 2.00000
17 -7.7951 2.00000
18 -7.7138 2.00000
19 -7.3063 2.00000
20 -6.9387 2.00000
21 -6.8338 2.00000
22 -6.4512 2.00000
23 -6.3408 2.00007
24 -6.1105 2.01547
25 -5.8709 1.98637
26 -0.0786 0.00000
27 0.0484 0.00000
28 0.4878 0.00000
29 0.6575 0.00000
30 0.7397 0.00000
31 1.0040 0.00000
32 1.3822 0.00000
33 1.4367 0.00000
34 1.5801 0.00000
35 1.6378 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.9347 2.00000
3 -23.6325 2.00000
4 -23.3372 2.00000
5 -14.0926 2.00000
6 -13.4309 2.00000
7 -12.5937 2.00000
8 -11.7200 2.00000
9 -10.5379 2.00000
10 -9.6164 2.00000
11 -9.5805 2.00000
12 -9.2097 2.00000
13 -8.8605 2.00000
14 -8.7697 2.00000
15 -8.4232 2.00000
16 -8.0357 2.00000
17 -7.7907 2.00000
18 -7.7076 2.00000
19 -7.3068 2.00000
20 -6.9381 2.00000
21 -6.8337 2.00000
22 -6.4497 2.00000
23 -6.3441 2.00007
24 -6.1092 2.01579
25 -5.8696 1.98307
26 0.0307 0.00000
27 0.2107 0.00000
28 0.5199 0.00000
29 0.6126 0.00000
30 0.7029 0.00000
31 1.1003 0.00000
32 1.2796 0.00000
33 1.3022 0.00000
34 1.4151 0.00000
35 1.5060 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1789 2.00000
2 -23.9346 2.00000
3 -23.6325 2.00000
4 -23.3373 2.00000
5 -14.0926 2.00000
6 -13.4307 2.00000
7 -12.5938 2.00000
8 -11.7201 2.00000
9 -10.5376 2.00000
10 -9.6179 2.00000
11 -9.5822 2.00000
12 -9.2108 2.00000
13 -8.8540 2.00000
14 -8.7695 2.00000
15 -8.4260 2.00000
16 -8.0299 2.00000
17 -7.7928 2.00000
18 -7.7135 2.00000
19 -7.3058 2.00000
20 -6.9343 2.00000
21 -6.8346 2.00000
22 -6.4497 2.00000
23 -6.3441 2.00007
24 -6.1095 2.01572
25 -5.8685 1.98019
26 -0.0716 0.00000
27 0.1334 0.00000
28 0.5864 0.00000
29 0.6949 0.00000
30 0.8122 0.00000
31 0.9892 0.00000
32 1.1032 0.00000
33 1.3637 0.00000
34 1.4469 0.00000
35 1.5866 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1791 2.00000
2 -23.9347 2.00000
3 -23.6325 2.00000
4 -23.3372 2.00000
5 -14.0929 2.00000
6 -13.4308 2.00000
7 -12.5929 2.00000
8 -11.7203 2.00000
9 -10.5412 2.00000
10 -9.6175 2.00000
11 -9.5750 2.00000
12 -9.2113 2.00000
13 -8.8622 2.00000
14 -8.7700 2.00000
15 -8.4184 2.00000
16 -8.0320 2.00000
17 -7.7925 2.00000
18 -7.7080 2.00000
19 -7.3071 2.00000
20 -6.9425 2.00000
21 -6.8330 2.00000
22 -6.4512 2.00000
23 -6.3408 2.00007
24 -6.1100 2.01559
25 -5.8720 1.98906
26 0.0105 0.00000
27 0.1276 0.00000
28 0.4755 0.00000
29 0.5822 0.00000
30 0.9465 0.00000
31 1.0116 0.00000
32 1.1775 0.00000
33 1.2650 0.00000
34 1.5625 0.00000
35 1.6269 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1787 2.00000
2 -23.9342 2.00000
3 -23.6321 2.00000
4 -23.3369 2.00000
5 -14.0924 2.00000
6 -13.4307 2.00000
7 -12.5935 2.00000
8 -11.7195 2.00000
9 -10.5376 2.00000
10 -9.6163 2.00000
11 -9.5802 2.00000
12 -9.2094 2.00000
13 -8.8602 2.00000
14 -8.7692 2.00000
15 -8.4228 2.00000
16 -8.0353 2.00000
17 -7.7900 2.00000
18 -7.7072 2.00000
19 -7.3063 2.00000
20 -6.9376 2.00000
21 -6.8331 2.00000
22 -6.4492 2.00000
23 -6.3433 2.00007
24 -6.1086 2.01596
25 -5.8692 1.98204
26 0.0372 0.00000
27 0.1530 0.00000
28 0.6048 0.00000
29 0.7142 0.00000
30 0.8594 0.00000
31 1.0831 0.00000
32 1.1934 0.00000
33 1.2378 0.00000
34 1.2927 0.00000
35 1.5083 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
13.683 -16.765 -0.024 -0.024 0.001 0.030 0.030 -0.001
-16.765 20.572 0.030 0.031 -0.001 -0.038 -0.039 0.001
-0.024 0.030 -10.250 0.010 -0.053 12.662 -0.013 0.071
-0.024 0.031 0.010 -10.234 0.042 -0.013 12.640 -0.056
0.001 -0.001 -0.053 0.042 -10.361 0.071 -0.056 12.809
0.030 -0.038 12.662 -0.013 0.071 -15.561 0.018 -0.096
0.030 -0.039 -0.013 12.640 -0.056 0.018 -15.530 0.075
-0.001 0.001 0.071 -0.056 12.809 -0.096 0.075 -15.758
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.081 0.080 -0.001 0.032 0.032 -0.001
0.575 0.139 0.077 0.077 -0.002 0.015 0.015 -0.000
0.081 0.077 2.260 -0.027 0.111 0.280 -0.015 0.074
0.080 0.077 -0.027 2.254 -0.076 -0.015 0.262 -0.056
-0.001 -0.002 0.111 -0.076 2.499 0.074 -0.056 0.434
0.032 0.015 0.280 -0.015 0.074 0.039 -0.005 0.021
0.032 0.015 -0.015 0.262 -0.056 -0.005 0.035 -0.016
-0.001 -0.000 0.074 -0.056 0.434 0.021 -0.016 0.084
------------------------ 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 734.17673 874.20591 -721.20917 -67.74335 -28.89026 -299.89870
Hartree 1406.68664 1339.08782 111.54296 -37.17331 -24.88811 -205.27365
E(xc) -204.10779 -203.54737 -204.17903 -0.06585 -0.01669 -0.29277
Local -2726.31205 -2775.36668 31.25055 100.89568 54.28497 491.90815
n-local 16.03556 15.88584 17.73408 -0.35493 0.46340 0.51823
augment 7.69613 7.07991 6.88965 0.18976 -0.09717 0.63695
Kinetic 755.16827 732.30356 746.43563 4.00381 -1.02760 12.02128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1234545 -2.8179505 -4.0022725 -0.2481837 -0.1714569 -0.3804965
in kB -5.0043280 -4.5148565 -6.4123502 -0.3976342 -0.2747043 -0.6096229
external PRESSURE = -5.3105116 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
-----------------------------------------------------------------------------------------------
-.396E+02 0.145E+03 0.781E+02 0.398E+02 -.155E+03 -.879E+02 -.329E+00 0.983E+01 0.991E+01 0.159E-02 -.288E-02 -.159E-02
-.108E+03 -.663E+02 -.716E+02 0.112E+03 0.672E+02 0.938E+02 -.407E+01 -.961E+00 -.223E+02 0.149E-02 -.435E-02 -.133E-02
0.117E+03 0.739E+02 -.994E+02 -.129E+03 -.786E+02 0.107E+03 0.129E+02 0.498E+01 -.719E+01 0.262E-02 -.721E-02 -.210E-02
0.134E+03 -.142E+03 0.634E+02 -.164E+03 0.159E+03 -.514E+02 0.304E+02 -.164E+02 -.121E+02 0.233E-02 -.120E-02 -.289E-02
0.647E+02 0.160E+03 -.373E+01 -.663E+02 -.163E+03 0.430E+01 0.204E+01 0.319E+01 -.742E+00 0.307E-02 -.195E-02 -.156E-02
-.140E+03 0.741E+02 0.592E+02 0.143E+03 -.755E+02 -.606E+02 -.309E+01 0.133E+01 0.143E+01 -.147E-02 -.251E-02 -.298E-03
0.140E+02 -.807E+02 -.137E+03 -.145E+02 0.826E+02 0.140E+03 -.986E-01 -.192E+01 -.311E+01 0.180E-02 -.374E-02 0.261E-03
-.217E+02 -.142E+03 0.548E+02 0.218E+02 0.145E+03 -.566E+02 0.161E+00 -.302E+01 0.161E+01 0.888E-03 -.102E-02 -.599E-03
0.827E+00 0.399E+02 -.352E+02 -.389E+00 -.422E+02 0.377E+02 -.405E+00 0.209E+01 -.242E+01 0.351E-03 0.742E-04 -.379E-03
0.294E+02 0.304E+02 0.333E+02 -.313E+02 -.316E+02 -.357E+02 0.171E+01 0.125E+01 0.241E+01 0.537E-03 -.675E-04 0.454E-04
-.215E+02 0.931E+01 0.491E+02 0.222E+02 -.936E+01 -.520E+02 -.676E+00 0.364E-01 0.303E+01 -.226E-03 -.409E-03 0.281E-03
-.384E+02 0.269E+02 -.196E+02 0.406E+02 -.283E+02 0.213E+02 -.217E+01 0.148E+01 -.178E+01 -.477E-03 -.177E-03 -.275E-03
0.304E+02 -.118E+02 -.435E+02 -.328E+02 0.122E+02 0.459E+02 0.230E+01 -.415E+00 -.225E+01 -.381E-03 -.359E-03 0.510E-03
-.225E+02 -.254E+02 -.358E+02 0.254E+02 0.266E+02 0.367E+02 -.278E+01 -.110E+01 -.112E+01 0.876E-03 -.160E-03 0.102E-03
0.629E-01 -.357E+02 -.225E+02 -.929E+00 0.376E+02 0.248E+02 0.849E+00 -.201E+01 -.230E+01 0.269E-03 0.426E-03 -.150E-03
0.158E+02 -.169E+02 0.384E+02 -.179E+02 0.168E+02 -.405E+02 0.208E+01 0.137E+00 0.215E+01 0.298E-03 -.124E-03 -.240E-03
-.304E+02 -.240E+02 0.223E+02 0.329E+02 0.250E+02 -.236E+02 -.261E+01 -.957E+00 0.137E+01 -.110E-03 0.636E-05 -.133E-03
-.169E+02 -.122E+02 0.959E+02 0.198E+02 0.120E+02 -.103E+03 -.290E+01 0.230E+00 0.759E+01 0.938E-03 -.313E-03 -.206E-02
-----------------------------------------------------------------------------------------------
-.333E+02 0.232E+01 0.258E+02 -.497E-13 0.355E-14 -.142E-13 0.333E+02 -.226E+01 -.259E+02 0.144E-01 -.260E-01 -.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70618 2.68924 4.91532 -0.118022 0.223941 0.114353
6.04636 5.04884 5.26983 -0.129961 -0.020250 -0.072664
2.49676 3.64994 6.21587 0.042143 0.242600 0.052885
1.68494 6.02973 5.22701 0.260363 0.116749 -0.208030
3.23270 2.35090 5.57775 0.455029 -0.249232 -0.167451
6.13228 3.48359 4.74841 0.020045 -0.004694 -0.030006
2.35398 5.25812 6.52938 -0.648932 -0.094576 -0.117717
5.78831 6.56179 4.63307 0.211025 -0.196433 -0.204731
3.42094 1.38572 6.68197 0.033239 -0.170601 0.090563
2.43174 1.78189 4.46837 -0.155190 0.012530 -0.023740
6.46337 3.47530 3.28606 0.007941 -0.017885 0.153281
7.15469 2.78949 5.58182 -0.027882 0.059756 -0.061653
1.31745 5.44326 7.56781 -0.027472 -0.016767 0.115314
3.65610 5.77505 7.01816 0.151448 0.076748 -0.212229
5.38777 7.50327 5.71182 -0.016774 -0.044902 0.025959
4.72194 6.48334 3.57791 -0.027456 0.039923 0.110644
7.04575 7.03043 3.97302 -0.059030 0.039374 0.055319
2.05959 5.98528 4.32702 0.029486 0.003719 0.379904
-----------------------------------------------------------------------------------
total drift: 0.003455 0.032995 -0.018874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3137192757 eV
energy without entropy= -90.3298762108 energy(sigma->0) = -90.31910492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.004 4.214
2 1.237 2.958 0.005 4.201
3 1.234 2.984 0.005 4.223
4 1.243 2.944 0.010 4.197
5 0.672 0.961 0.315 1.948
6 0.670 0.949 0.303 1.922
7 0.674 0.961 0.301 1.936
8 0.688 0.973 0.197 1.857
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.888
User time (sec): 158.972
System time (sec): 0.916
Elapsed time (sec): 160.080
Maximum memory used (kb): 890868.
Average memory used (kb): N/A
Minor page faults: 186417
Major page faults: 0
Voluntary context switches: 2659