iterations/neb0_image04_iter240_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:42:18
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 0.465 0.261 0.491- 6 1.64 5 1.64
2 0.553 0.505 0.425- 6 1.64 8 1.64
3 0.287 0.347 0.677- 7 1.64 5 1.64
4 0.249 0.581 0.556- 18 0.97 7 1.65
5 0.325 0.229 0.569- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.596 0.349 0.447- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.245 0.504 0.702- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.577 0.666 0.400- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.343 0.104 0.646- 5 1.48
10 0.218 0.215 0.467- 5 1.48
11 0.648 0.291 0.319- 6 1.49
12 0.700 0.342 0.554- 6 1.50
13 0.105 0.512 0.757- 7 1.50
14 0.344 0.559 0.798- 7 1.49
15 0.450 0.737 0.433- 8 1.49
16 0.615 0.691 0.258- 8 1.49
17 0.689 0.716 0.486- 8 1.50
18 0.201 0.664 0.547- 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)
0.464924110 0.260510080 0.490517390
0.553272840 0.505123370 0.425018110
0.286861220 0.347339220 0.676668940
0.249381150 0.580898580 0.556033030
0.324826060 0.229075830 0.569067620
0.595758610 0.348505630 0.446864920
0.244668660 0.503678120 0.702003790
0.577193280 0.665808130 0.399907520
0.343134290 0.104194670 0.646427880
0.217790160 0.214711980 0.467216850
0.647804970 0.290936630 0.319139720
0.699954440 0.342151260 0.554406470
0.105417660 0.512320490 0.756578610
0.344294100 0.559324170 0.798027150
0.450024030 0.736814320 0.432558160
0.615053620 0.690713370 0.257845970
0.688852870 0.715981590 0.486140740
0.200873900 0.664430380 0.546635350
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)
0.46492411 0.26051008 0.49051739
0.55327284 0.50512337 0.42501811
0.28686122 0.34733922 0.67666894
0.24938115 0.58089858 0.55603303
0.32482606 0.22907583 0.56906762
0.59575861 0.34850563 0.44686492
0.24466866 0.50367812 0.70200379
0.57719328 0.66580813 0.39990752
0.34313429 0.10419467 0.64642788
0.21779016 0.21471198 0.46721685
0.64780497 0.29093663 0.31913972
0.69995444 0.34215126 0.55440647
0.10541766 0.51232049 0.75657861
0.34429410 0.55932417 0.79802715
0.45002403 0.73681432 0.43255816
0.61505362 0.69071337 0.25784597
0.68885287 0.71598159 0.48614074
0.20087390 0.66443038 0.54663535
position of ions in cartesian coordinates (Angst):
4.64924110 2.60510080 4.90517390
5.53272840 5.05123370 4.25018110
2.86861220 3.47339220 6.76668940
2.49381150 5.80898580 5.56033030
3.24826060 2.29075830 5.69067620
5.95758610 3.48505630 4.46864920
2.44668660 5.03678120 7.02003790
5.77193280 6.65808130 3.99907520
3.43134290 1.04194670 6.46427880
2.17790160 2.14711980 4.67216850
6.47804970 2.90936630 3.19139720
6.99954440 3.42151260 5.54406470
1.05417660 5.12320490 7.56578610
3.44294100 5.59324170 7.98027150
4.50024030 7.36814320 4.32558160
6.15053620 6.90713370 2.57845970
6.88852870 7.15981590 4.86140740
2.00873900 6.64430380 5.46635350
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4063 (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) : 0.3672286E+03 (-0.1429314E+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 = 889.30913284
-Hartree energ DENC = -2683.47636317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79790772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00434478
eigenvalues EBANDS = -271.13120747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.22863269 eV
energy without entropy = 367.22428791 energy(sigma->0) = 367.22718443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3660338E+03 (-0.3547698E+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 = 889.30913284
-Hartree energ DENC = -2683.47636317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79790772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00345450
eigenvalues EBANDS = -637.16407991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.19486997 eV
energy without entropy = 1.19141547 energy(sigma->0) = 1.19371847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9731089E+02 (-0.9702374E+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 = 889.30913284
-Hartree energ DENC = -2683.47636317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79790772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02604452
eigenvalues EBANDS = -734.49755829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.11601839 eV
energy without entropy = -96.14206291 energy(sigma->0) = -96.12469990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4175927E+01 (-0.4166739E+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 = 889.30913284
-Hartree energ DENC = -2683.47636317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79790772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02748713
eigenvalues EBANDS = -738.67492742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29194491 eV
energy without entropy = -100.31943204 energy(sigma->0) = -100.30110729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8189857E-01 (-0.8186925E-01)
number of electron 49.9999950 magnetization
augmentation part 2.6843704 magnetization
Broyden mixing:
rms(total) = 0.22310E+01 rms(broyden)= 0.22299E+01
rms(prec ) = 0.27449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2683.47636317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79790772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02746419
eigenvalues EBANDS = -738.75680305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37384348 eV
energy without entropy = -100.40130767 energy(sigma->0) = -100.38299821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8697636E+01 (-0.3130333E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1188309 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2787.68589008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56270348
PAW double counting = 3111.76522958 -3050.19669679
entropy T*S EENTRO = 0.02625672
eigenvalues EBANDS = -631.09209474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67620780 eV
energy without entropy = -91.70246452 energy(sigma->0) = -91.68496004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8532341E+00 (-0.1800493E+00)
number of electron 49.9999957 magnetization
augmentation part 2.0355964 magnetization
Broyden mixing:
rms(total) = 0.48512E+00 rms(broyden)= 0.48503E+00
rms(prec ) = 0.59693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1193 1.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2814.17957704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65564696
PAW double counting = 4729.82563139 -4668.37359365
entropy T*S EENTRO = 0.02641577
eigenvalues EBANDS = -605.72178116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82297370 eV
energy without entropy = -90.84938947 energy(sigma->0) = -90.83177896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4089328E+00 (-0.5485970E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0541121 magnetization
Broyden mixing:
rms(total) = 0.17931E+00 rms(broyden)= 0.17926E+00
rms(prec ) = 0.24914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
2.0848 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2830.11133446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93160353
PAW double counting = 5449.67436016 -5388.23472013
entropy T*S EENTRO = 0.02545153
eigenvalues EBANDS = -590.64368557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41404091 eV
energy without entropy = -90.43949244 energy(sigma->0) = -90.42252476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8996945E-01 (-0.1459893E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0637665 magnetization
Broyden mixing:
rms(total) = 0.61524E-01 rms(broyden)= 0.61409E-01
rms(prec ) = 0.11551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
2.2638 1.1169 1.1169 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2843.98079633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82011065
PAW double counting = 5750.08583324 -5688.69133805
entropy T*S EENTRO = 0.02640080
eigenvalues EBANDS = -577.52856581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32407147 eV
energy without entropy = -90.35047227 energy(sigma->0) = -90.33287173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1786409E-01 (-0.4174404E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0561622 magnetization
Broyden mixing:
rms(total) = 0.36563E-01 rms(broyden)= 0.36552E-01
rms(prec ) = 0.73735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.2093 1.6131 1.0315 1.0315 0.7663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2850.89684093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16260741
PAW double counting = 5810.96747578 -5749.59696313
entropy T*S EENTRO = 0.02456371
eigenvalues EBANDS = -570.91133425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30620737 eV
energy without entropy = -90.33077108 energy(sigma->0) = -90.31439527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1957763E-02 (-0.1611145E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0497861 magnetization
Broyden mixing:
rms(total) = 0.29504E-01 rms(broyden)= 0.29445E-01
rms(prec ) = 0.57105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
2.3260 2.3260 1.0428 1.0428 0.7682 0.7682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2855.65090463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29593916
PAW double counting = 5782.50196546 -5721.11594639
entropy T*S EENTRO = 0.02404127
eigenvalues EBANDS = -566.30754404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30816513 eV
energy without entropy = -90.33220640 energy(sigma->0) = -90.31617889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2073427E-02 (-0.3941525E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0516321 magnetization
Broyden mixing:
rms(total) = 0.15367E-01 rms(broyden)= 0.15290E-01
rms(prec ) = 0.33528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
2.5431 2.5431 1.1734 1.1734 0.9635 0.7069 0.7069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2858.43102149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35590370
PAW double counting = 5754.31114923 -5692.90411696
entropy T*S EENTRO = 0.02473940
eigenvalues EBANDS = -563.61117647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31023856 eV
energy without entropy = -90.33497796 energy(sigma->0) = -90.31848503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3347854E-02 (-0.3391581E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0540893 magnetization
Broyden mixing:
rms(total) = 0.10791E-01 rms(broyden)= 0.10779E-01
rms(prec ) = 0.21180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.7944 2.5065 1.5765 1.1275 1.1275 0.9020 0.7023 0.7023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2859.98558373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37032404
PAW double counting = 5737.56709144 -5676.14239317
entropy T*S EENTRO = 0.02413616
eigenvalues EBANDS = -562.09144518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31358642 eV
energy without entropy = -90.33772257 energy(sigma->0) = -90.32163180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3644286E-02 (-0.1695722E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0531096 magnetization
Broyden mixing:
rms(total) = 0.52198E-02 rms(broyden)= 0.52157E-02
rms(prec ) = 0.11455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6196
4.3367 2.5237 2.1244 1.1430 1.1430 1.0251 0.9071 0.6868 0.6868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2861.71418974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40913415
PAW double counting = 5737.07506062 -5675.65185290
entropy T*S EENTRO = 0.02425870
eigenvalues EBANDS = -560.40392556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31723070 eV
energy without entropy = -90.34148940 energy(sigma->0) = -90.32531694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2761961E-02 (-0.7702193E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0519136 magnetization
Broyden mixing:
rms(total) = 0.54276E-02 rms(broyden)= 0.54226E-02
rms(prec ) = 0.89714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
4.4652 2.5802 2.2890 1.1138 1.1138 1.1480 1.1480 0.9157 0.6952 0.6952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.58161359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41464759
PAW double counting = 5735.13187794 -5673.70857856
entropy T*S EENTRO = 0.02411679
eigenvalues EBANDS = -559.54472687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31999266 eV
energy without entropy = -90.34410945 energy(sigma->0) = -90.32803159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2268936E-02 (-0.5912839E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0530751 magnetization
Broyden mixing:
rms(total) = 0.45045E-02 rms(broyden)= 0.44883E-02
rms(prec ) = 0.74159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
5.7569 2.7366 2.3255 1.7859 1.1202 1.1202 0.9716 0.9716 0.6973 0.6973
0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.67446001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40677358
PAW double counting = 5735.31433632 -5673.88969409
entropy T*S EENTRO = 0.02438138
eigenvalues EBANDS = -559.44788281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32226160 eV
energy without entropy = -90.34664298 energy(sigma->0) = -90.33038873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1134400E-02 (-0.2469322E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0531165 magnetization
Broyden mixing:
rms(total) = 0.36945E-02 rms(broyden)= 0.36931E-02
rms(prec ) = 0.50929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
5.9342 2.9381 2.2648 2.1407 1.1349 1.1349 0.9678 0.9678 0.9371 0.8879
0.6930 0.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.65685357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39931708
PAW double counting = 5734.81733098 -5673.39298126
entropy T*S EENTRO = 0.02425914
eigenvalues EBANDS = -559.45875240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32339600 eV
energy without entropy = -90.34765514 energy(sigma->0) = -90.33148238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.5137580E-03 (-0.1391286E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0528683 magnetization
Broyden mixing:
rms(total) = 0.16765E-02 rms(broyden)= 0.16754E-02
rms(prec ) = 0.25707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
6.4320 3.2293 2.3867 2.0297 1.0786 1.0786 1.1796 1.1796 1.0563 0.6954
0.6954 0.8253 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.70244643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39993869
PAW double counting = 5736.76033309 -5675.33623343
entropy T*S EENTRO = 0.02424991
eigenvalues EBANDS = -559.41403561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32390976 eV
energy without entropy = -90.34815966 energy(sigma->0) = -90.33199306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2351642E-03 (-0.6806954E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0526073 magnetization
Broyden mixing:
rms(total) = 0.12195E-02 rms(broyden)= 0.12165E-02
rms(prec ) = 0.15984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7180
6.6301 3.3893 2.4095 2.1428 1.3417 1.0697 1.0697 0.6956 0.6956 0.8809
0.9767 0.9767 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.70460920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40012359
PAW double counting = 5737.46555818 -5676.04141630
entropy T*S EENTRO = 0.02420913
eigenvalues EBANDS = -559.41229435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32414492 eV
energy without entropy = -90.34835405 energy(sigma->0) = -90.33221463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1256713E-03 (-0.1010286E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0525952 magnetization
Broyden mixing:
rms(total) = 0.10009E-02 rms(broyden)= 0.10005E-02
rms(prec ) = 0.12953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
7.2438 3.9759 2.5885 2.3823 1.6136 1.0799 1.0799 1.1789 1.1789 1.2533
0.6961 0.6961 0.8741 0.8741 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.70835414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40041925
PAW double counting = 5737.01008264 -5675.58585339
entropy T*S EENTRO = 0.02420211
eigenvalues EBANDS = -559.40905109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32427059 eV
energy without entropy = -90.34847270 energy(sigma->0) = -90.33233796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) :-0.1201075E-03 (-0.3031029E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0525481 magnetization
Broyden mixing:
rms(total) = 0.56650E-03 rms(broyden)= 0.56561E-03
rms(prec ) = 0.78986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8404
7.5570 4.3108 2.5460 2.5460 1.6102 1.6102 1.0588 1.0588 1.1335 1.1335
0.6950 0.6950 0.9387 0.9387 0.8691 0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.69892115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40019379
PAW double counting = 5736.12497157 -5674.70073094
entropy T*S EENTRO = 0.02419525
eigenvalues EBANDS = -559.41838325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32439070 eV
energy without entropy = -90.34858595 energy(sigma->0) = -90.33245578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2074717E-04 (-0.4048553E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0525952 magnetization
Broyden mixing:
rms(total) = 0.33154E-03 rms(broyden)= 0.33141E-03
rms(prec ) = 0.44962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
7.6788 4.5706 2.5737 2.5737 1.9552 1.1089 1.1089 1.1581 1.1581 1.2615
0.6957 0.6957 1.0519 1.0519 0.8764 0.8764 0.7875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.69161571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39985136
PAW double counting = 5735.98287400 -5674.55859241
entropy T*S EENTRO = 0.02420115
eigenvalues EBANDS = -559.42541386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32441145 eV
energy without entropy = -90.34861260 energy(sigma->0) = -90.33247850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1025639E-04 (-0.2912961E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0526220 magnetization
Broyden mixing:
rms(total) = 0.10573E-03 rms(broyden)= 0.10456E-03
rms(prec ) = 0.15164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8146
7.7091 4.7087 2.6421 2.6421 1.9781 1.1617 1.1617 1.1132 1.1132 1.2538
1.1331 1.1331 0.6956 0.6956 0.9071 0.9071 0.8534 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.69054580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39983221
PAW double counting = 5735.92833898 -5674.50402634
entropy T*S EENTRO = 0.02420757
eigenvalues EBANDS = -559.42651235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32442170 eV
energy without entropy = -90.34862927 energy(sigma->0) = -90.33249089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3204010E-05 (-0.5351086E-07)
number of electron 49.9999956 magnetization
augmentation part 2.0526220 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.30913284
-Hartree energ DENC = -2862.68962629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39978994
PAW double counting = 5735.85305375 -5674.42872957
entropy T*S EENTRO = 0.02420724
eigenvalues EBANDS = -559.42740401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32442491 eV
energy without entropy = -90.34863215 energy(sigma->0) = -90.33249399
--------------------------------------------------------------------------------------------------------
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 -79.6523 2 -79.5795 3 -79.6110 4 -79.5723 5 -93.0616
6 -93.0830 7 -92.9444 8 -92.6508 9 -39.6198 10 -39.6043
11 -39.5618 12 -39.5436 13 -39.4768 14 -39.4531 15 -39.5700
16 -39.5900 17 -39.5815 18 -43.9741
E-fermi : -5.6838 XC(G=0): -2.6711 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1882 2.00000
2 -23.9360 2.00000
3 -23.5789 2.00000
4 -23.2815 2.00000
5 -14.1092 2.00000
6 -13.3818 2.00000
7 -12.4990 2.00000
8 -11.4935 2.00000
9 -10.4177 2.00000
10 -9.8424 2.00000
11 -9.3689 2.00000
12 -9.2868 2.00000
13 -8.7566 2.00000
14 -8.6524 2.00000
15 -8.4431 2.00000
16 -8.0290 2.00000
17 -7.8444 2.00000
18 -7.3179 2.00000
19 -7.1887 2.00000
20 -7.1202 2.00000
21 -6.6939 2.00000
22 -6.3676 2.00001
23 -6.1978 2.00168
24 -5.8685 2.03056
25 -5.8382 1.96521
26 -0.0926 0.00000
27 0.1649 0.00000
28 0.4971 0.00000
29 0.6368 0.00000
30 0.9677 0.00000
31 1.1703 0.00000
32 1.4012 0.00000
33 1.4975 0.00000
34 1.6072 0.00000
35 1.7569 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9364 2.00000
3 -23.5793 2.00000
4 -23.2821 2.00000
5 -14.1094 2.00000
6 -13.3822 2.00000
7 -12.4993 2.00000
8 -11.4944 2.00000
9 -10.4161 2.00000
10 -9.8436 2.00000
11 -9.3686 2.00000
12 -9.2904 2.00000
13 -8.7568 2.00000
14 -8.6501 2.00000
15 -8.4439 2.00000
16 -8.0303 2.00000
17 -7.8452 2.00000
18 -7.3174 2.00000
19 -7.1884 2.00000
20 -7.1221 2.00000
21 -6.6955 2.00000
22 -6.3697 2.00001
23 -6.1985 2.00166
24 -5.8650 2.02496
25 -5.8446 1.98207
26 0.1081 0.00000
27 0.2184 0.00000
28 0.4674 0.00000
29 0.5669 0.00000
30 0.8983 0.00000
31 1.0241 0.00000
32 1.3661 0.00000
33 1.4507 0.00000
34 1.6163 0.00000
35 1.6575 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9363 2.00000
3 -23.5794 2.00000
4 -23.2822 2.00000
5 -14.1090 2.00000
6 -13.3822 2.00000
7 -12.5007 2.00000
8 -11.4941 2.00000
9 -10.4129 2.00000
10 -9.8451 2.00000
11 -9.3750 2.00000
12 -9.2874 2.00000
13 -8.7555 2.00000
14 -8.6469 2.00000
15 -8.4451 2.00000
16 -8.0306 2.00000
17 -7.8496 2.00000
18 -7.3140 2.00000
19 -7.1928 2.00000
20 -7.1201 2.00000
21 -6.6939 2.00000
22 -6.3665 2.00002
23 -6.2011 2.00156
24 -5.8693 2.03182
25 -5.8358 1.95821
26 -0.0182 0.00000
27 0.2521 0.00000
28 0.4861 0.00000
29 0.6854 0.00000
30 0.8612 0.00000
31 1.0201 0.00000
32 1.1476 0.00000
33 1.5538 0.00000
34 1.6970 0.00000
35 1.7588 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9364 2.00000
3 -23.5793 2.00000
4 -23.2821 2.00000
5 -14.1094 2.00000
6 -13.3821 2.00000
7 -12.4994 2.00000
8 -11.4941 2.00000
9 -10.4177 2.00000
10 -9.8429 2.00000
11 -9.3693 2.00000
12 -9.2874 2.00000
13 -8.7569 2.00000
14 -8.6526 2.00000
15 -8.4436 2.00000
16 -8.0302 2.00000
17 -7.8449 2.00000
18 -7.3184 2.00000
19 -7.1887 2.00000
20 -7.1215 2.00000
21 -6.6945 2.00000
22 -6.3681 2.00001
23 -6.1988 2.00165
24 -5.8685 2.03052
25 -5.8399 1.96994
26 -0.0410 0.00000
27 0.1924 0.00000
28 0.5585 0.00000
29 0.6838 0.00000
30 0.7263 0.00000
31 1.2167 0.00000
32 1.3522 0.00000
33 1.4563 0.00000
34 1.6109 0.00000
35 1.6641 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9364 2.00000
3 -23.5793 2.00000
4 -23.2822 2.00000
5 -14.1090 2.00000
6 -13.3823 2.00000
7 -12.5005 2.00000
8 -11.4944 2.00000
9 -10.4109 2.00000
10 -9.8457 2.00000
11 -9.3742 2.00000
12 -9.2905 2.00000
13 -8.7551 2.00000
14 -8.6441 2.00000
15 -8.4454 2.00000
16 -8.0314 2.00000
17 -7.8499 2.00000
18 -7.3130 2.00000
19 -7.1920 2.00000
20 -7.1213 2.00000
21 -6.6946 2.00000
22 -6.3681 2.00001
23 -6.2011 2.00156
24 -5.8653 2.02531
25 -5.8409 1.97262
26 0.1742 0.00000
27 0.3033 0.00000
28 0.5046 0.00000
29 0.5856 0.00000
30 0.8336 0.00000
31 0.9968 0.00000
32 1.2141 0.00000
33 1.3922 0.00000
34 1.4307 0.00000
35 1.7004 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9363 2.00000
3 -23.5793 2.00000
4 -23.2821 2.00000
5 -14.1090 2.00000
6 -13.3821 2.00000
7 -12.5007 2.00000
8 -11.4941 2.00000
9 -10.4125 2.00000
10 -9.8453 2.00000
11 -9.3749 2.00000
12 -9.2875 2.00000
13 -8.7552 2.00000
14 -8.6464 2.00000
15 -8.4452 2.00000
16 -8.0312 2.00000
17 -7.8495 2.00000
18 -7.3140 2.00000
19 -7.1922 2.00000
20 -7.1205 2.00000
21 -6.6936 2.00000
22 -6.3663 2.00002
23 -6.2015 2.00154
24 -5.8686 2.03064
25 -5.8367 1.96075
26 0.0017 0.00000
27 0.3056 0.00000
28 0.5105 0.00000
29 0.6883 0.00000
30 0.8597 0.00000
31 0.9577 0.00000
32 1.2928 0.00000
33 1.4178 0.00000
34 1.5474 0.00000
35 1.6247 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9364 2.00000
3 -23.5792 2.00000
4 -23.2821 2.00000
5 -14.1094 2.00000
6 -13.3821 2.00000
7 -12.4994 2.00000
8 -11.4944 2.00000
9 -10.4157 2.00000
10 -9.8438 2.00000
11 -9.3686 2.00000
12 -9.2907 2.00000
13 -8.7566 2.00000
14 -8.6498 2.00000
15 -8.4439 2.00000
16 -8.0311 2.00000
17 -7.8451 2.00000
18 -7.3170 2.00000
19 -7.1880 2.00000
20 -7.1226 2.00000
21 -6.6953 2.00000
22 -6.3695 2.00001
23 -6.1988 2.00164
24 -5.8641 2.02331
25 -5.8455 1.98436
26 0.1020 0.00000
27 0.2507 0.00000
28 0.5590 0.00000
29 0.6630 0.00000
30 0.9257 0.00000
31 0.9586 0.00000
32 1.2399 0.00000
33 1.3506 0.00000
34 1.5288 0.00000
35 1.6519 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1882 2.00000
2 -23.9360 2.00000
3 -23.5789 2.00000
4 -23.2818 2.00000
5 -14.1089 2.00000
6 -13.3821 2.00000
7 -12.5003 2.00000
8 -11.4940 2.00000
9 -10.4104 2.00000
10 -9.8457 2.00000
11 -9.3739 2.00000
12 -9.2904 2.00000
13 -8.7544 2.00000
14 -8.6435 2.00000
15 -8.4450 2.00000
16 -8.0318 2.00000
17 -7.8495 2.00000
18 -7.3121 2.00000
19 -7.1909 2.00000
20 -7.1211 2.00000
21 -6.6938 2.00000
22 -6.3672 2.00002
23 -6.2011 2.00156
24 -5.8639 2.02304
25 -5.8413 1.97373
26 0.1588 0.00000
27 0.3447 0.00000
28 0.5646 0.00000
29 0.6046 0.00000
30 0.8916 0.00000
31 1.0569 0.00000
32 1.1418 0.00000
33 1.3313 0.00000
34 1.5303 0.00000
35 1.5830 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
13.677 -16.758 -0.028 -0.017 0.004 0.035 0.022 -0.005
-16.758 20.562 0.035 0.022 -0.005 -0.045 -0.028 0.006
-0.028 0.035 -10.243 0.021 -0.054 12.651 -0.027 0.073
-0.017 0.022 0.021 -10.237 0.058 -0.027 12.643 -0.078
0.004 -0.005 -0.054 0.058 -10.337 0.073 -0.078 12.777
0.035 -0.045 12.651 -0.027 0.073 -15.544 0.037 -0.098
0.022 -0.028 -0.027 12.643 -0.078 0.037 -15.533 0.104
-0.005 0.006 0.073 -0.078 12.777 -0.098 0.104 -15.713
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.097 0.059 -0.015 0.039 0.024 -0.006
0.583 0.140 0.090 0.056 -0.013 0.017 0.011 -0.003
0.097 0.090 2.284 -0.046 0.111 0.287 -0.029 0.075
0.059 0.056 -0.046 2.286 -0.115 -0.029 0.281 -0.079
-0.015 -0.013 0.111 -0.115 2.477 0.075 -0.079 0.416
0.039 0.017 0.287 -0.029 0.075 0.041 -0.008 0.021
0.024 0.011 -0.029 0.281 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.416 0.021 -0.022 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 263.32025 990.75832 -364.77148 -46.93414 -152.66282 -557.26889
Hartree 1006.09877 1389.65640 466.93972 -23.07968 -98.64744 -404.22299
E(xc) -204.32061 -203.34210 -204.45526 -0.12640 -0.14164 -0.32652
Local -1858.21834 -2922.58207 -696.41271 60.06728 244.68454 950.16652
n-local 16.03548 15.75637 16.05450 -0.41840 -0.16775 0.63361
augment 7.94333 6.04719 8.13968 0.69241 0.30935 0.32344
Kinetic 758.09180 713.01181 764.06859 9.89932 6.27794 10.49743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5162670 -3.1610324 -2.9039238 0.1003893 -0.3478302 -0.1974043
in kB -5.6336833 -5.0645344 -4.6526010 0.1608415 -0.5572856 -0.3162766
external PRESSURE = -5.1169395 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
-----------------------------------------------------------------------------------------------
-.468E+02 0.157E+03 0.621E+02 0.485E+02 -.168E+03 -.692E+02 -.152E+01 0.114E+02 0.708E+01 0.515E-04 -.562E-03 -.594E-04
-.494E+02 -.629E+02 0.680E+02 0.357E+02 0.621E+02 -.672E+02 0.138E+02 0.681E+00 -.775E+00 -.310E-04 -.149E-03 0.158E-03
0.652E+02 0.837E+02 -.164E+03 -.638E+02 -.916E+02 0.180E+03 -.134E+01 0.787E+01 -.163E+02 -.157E-03 -.718E-04 0.483E-04
0.703E+02 -.114E+03 0.866E+02 -.493E+02 0.942E+02 -.111E+03 -.210E+02 0.196E+02 0.246E+02 0.197E-03 -.654E-04 0.549E-03
0.856E+02 0.153E+03 0.680E+01 -.877E+02 -.156E+03 -.734E+01 0.210E+01 0.326E+01 0.604E+00 0.123E-03 -.356E-03 -.138E-03
-.156E+03 0.686E+02 0.404E+02 0.160E+03 -.696E+02 -.409E+02 -.370E+01 0.111E+01 0.451E+00 0.731E-05 -.288E-03 0.471E-05
0.666E+02 -.730E+02 -.153E+03 -.677E+02 0.753E+02 0.156E+03 0.929E+00 -.236E+01 -.197E+01 -.678E-04 0.365E-04 0.257E-03
-.492E+02 -.143E+03 0.465E+02 0.498E+02 0.146E+03 -.471E+02 -.592E+00 -.343E+01 0.711E+00 -.411E-04 0.254E-03 0.103E-04
0.204E+01 0.452E+02 -.242E+02 -.163E+01 -.480E+02 0.259E+02 -.410E+00 0.271E+01 -.169E+01 0.119E-04 -.665E-04 -.856E-05
0.392E+02 0.210E+02 0.314E+02 -.416E+02 -.213E+02 -.336E+02 0.229E+01 0.303E+00 0.220E+01 0.141E-04 -.445E-04 -.122E-05
-.271E+02 0.225E+02 0.410E+02 0.282E+02 -.237E+02 -.436E+02 -.109E+01 0.121E+01 0.268E+01 0.265E-04 -.118E-03 -.192E-04
-.423E+02 0.957E+01 -.271E+02 0.443E+02 -.972E+01 0.292E+02 -.216E+01 0.125E+00 -.222E+01 0.370E-04 -.529E-04 0.394E-05
0.427E+02 -.806E+01 -.285E+02 -.455E+02 0.816E+01 0.297E+02 0.288E+01 -.172E+00 -.111E+01 0.763E-05 -.295E-04 0.330E-05
-.194E+02 -.233E+02 -.427E+02 0.215E+02 0.245E+02 0.447E+02 -.211E+01 -.115E+01 -.202E+01 -.105E-04 0.235E-04 -.117E-04
0.175E+02 -.344E+02 0.407E+01 -.200E+02 0.359E+02 -.341E+01 0.267E+01 -.143E+01 -.699E+00 0.214E-04 0.119E-03 0.169E-04
-.143E+02 -.182E+02 0.395E+02 0.150E+02 0.187E+02 -.425E+02 -.791E+00 -.526E+00 0.295E+01 0.691E-05 0.993E-04 -.133E-04
-.319E+02 -.247E+02 -.159E+02 0.341E+02 0.258E+02 0.176E+02 -.228E+01 -.103E+01 -.175E+01 -.588E-04 0.520E-04 -.263E-04
0.555E+02 -.903E+02 0.154E+02 -.595E+02 0.974E+02 -.164E+02 0.405E+01 -.714E+01 0.105E+01 -.508E-04 0.186E-03 0.459E-04
-----------------------------------------------------------------------------------------------
0.825E+01 -.310E+02 -.138E+02 0.924E-13 0.000E+00 -.568E-13 -.825E+01 0.310E+02 0.138E+02 0.874E-04 -.103E-02 0.820E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64924 2.60510 4.90517 0.115848 0.025642 -0.023382
5.53273 5.05123 4.25018 0.081990 -0.162237 -0.032519
2.86861 3.47339 6.76669 -0.025711 -0.068493 -0.115194
2.49381 5.80899 5.56033 0.018625 0.098227 -0.082553
3.24826 2.29076 5.69068 0.035439 0.146223 0.062436
5.95759 3.48506 4.46865 0.088161 0.097618 -0.016911
2.44669 5.03678 7.02004 -0.138620 -0.021150 0.156221
5.77193 6.65808 3.99908 -0.023106 0.029239 0.062694
3.43134 1.04195 6.46428 -0.000949 -0.095865 0.070846
2.17790 2.14712 4.67217 -0.076910 0.021629 -0.035246
6.47805 2.90937 3.19140 -0.062073 0.058712 0.076786
6.99954 3.42151 5.54406 -0.118780 -0.028338 -0.060758
1.05418 5.12320 7.56579 0.114085 -0.066718 0.043955
3.44294 5.59324 7.98027 -0.042674 0.031599 -0.021461
4.50024 7.36814 4.32558 0.117662 0.030597 -0.036614
6.15054 6.90713 2.57846 -0.028348 -0.017741 -0.055424
6.88853 7.15982 4.86141 -0.063928 -0.020813 0.022147
2.00874 6.64430 5.46635 0.009291 -0.058130 -0.015023
-----------------------------------------------------------------------------------
total drift: 0.002999 -0.008164 0.000400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3244249074 eV
energy without entropy= -90.3486321506 energy(sigma->0) = -90.33249399
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.231 2.981 0.004 4.217
3 1.234 2.978 0.005 4.217
4 1.244 2.950 0.010 4.204
5 0.670 0.957 0.310 1.938
6 0.666 0.953 0.311 1.930
7 0.673 0.961 0.303 1.937
8 0.686 0.977 0.205 1.867
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.309
User time (sec): 160.410
System time (sec): 0.900
Elapsed time (sec): 161.458
Maximum memory used (kb): 891648.
Average memory used (kb): N/A
Minor page faults: 185541
Major page faults: 0
Voluntary context switches: 2531