./iterations/neb0_image05_iter270_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 09:06:16
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 0.267 0.491- 6 1.64 5 1.65
2 0.602 0.504 0.525- 6 1.65 8 1.67
3 0.252 0.365 0.622- 5 1.62 7 1.65
4 0.169 0.603 0.523- 18 0.97 7 1.65
5 0.324 0.234 0.558- 9 1.48 10 1.48 3 1.62 1 1.65
6 0.612 0.348 0.474- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.235 0.526 0.654- 13 1.47 14 1.49 3 1.65 4 1.65
8 0.578 0.657 0.463- 15 1.49 17 1.49 16 1.50 2 1.67
9 0.341 0.137 0.668- 5 1.48
10 0.243 0.179 0.447- 5 1.48
11 0.647 0.346 0.328- 6 1.50
12 0.715 0.280 0.558- 6 1.49
13 0.133 0.543 0.758- 7 1.47
14 0.366 0.579 0.702- 7 1.49
15 0.536 0.752 0.569- 8 1.49
16 0.473 0.647 0.355- 8 1.50
17 0.705 0.704 0.401- 8 1.49
18 0.209 0.600 0.435- 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)
0.470764730 0.267305950 0.491236980
0.601844950 0.504386350 0.525434870
0.251555510 0.364777750 0.622075550
0.169081320 0.602952630 0.523472260
0.323637380 0.234128190 0.558024950
0.612381230 0.348049500 0.473851500
0.235364630 0.525817620 0.653973410
0.577698130 0.656665680 0.462501830
0.341159210 0.136797690 0.668387150
0.242564700 0.178566020 0.447003510
0.647042150 0.345978580 0.328161010
0.714977490 0.280052760 0.557794990
0.132591040 0.543233620 0.758038620
0.365707710 0.579379570 0.701701660
0.535746470 0.752378090 0.568512340
0.473257940 0.647483240 0.355070050
0.705413460 0.704211080 0.401043130
0.209298010 0.600353800 0.434774400
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)
0.47076473 0.26730595 0.49123698
0.60184495 0.50438635 0.52543487
0.25155551 0.36477775 0.62207555
0.16908132 0.60295263 0.52347226
0.32363738 0.23412819 0.55802495
0.61238123 0.34804950 0.47385150
0.23536463 0.52581762 0.65397341
0.57769813 0.65666568 0.46250183
0.34115921 0.13679769 0.66838715
0.24256470 0.17856602 0.44700351
0.64704215 0.34597858 0.32816101
0.71497749 0.28005276 0.55779499
0.13259104 0.54323362 0.75803862
0.36570771 0.57937957 0.70170166
0.53574647 0.75237809 0.56851234
0.47325794 0.64748324 0.35507005
0.70541346 0.70421108 0.40104313
0.20929801 0.60035380 0.43477440
position of ions in cartesian coordinates (Angst):
4.70764730 2.67305950 4.91236980
6.01844950 5.04386350 5.25434870
2.51555510 3.64777750 6.22075550
1.69081320 6.02952630 5.23472260
3.23637380 2.34128190 5.58024950
6.12381230 3.48049500 4.73851500
2.35364630 5.25817620 6.53973410
5.77698130 6.56665680 4.62501830
3.41159210 1.36797690 6.68387150
2.42564700 1.78566020 4.47003510
6.47042150 3.45978580 3.28161010
7.14977490 2.80052760 5.57794990
1.32591040 5.43233620 7.58038620
3.65707710 5.79379570 7.01701660
5.35746470 7.52378090 5.68512340
4.73257940 6.47483240 3.55070050
7.05413460 7.04211080 4.01043130
2.09298010 6.00353800 4.34774400
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3670574E+03 (-0.1430266E+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 = 888.10252659
-Hartree energ DENC = -2683.75145477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82102395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00604918
eigenvalues EBANDS = -269.83343091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.05743367 eV
energy without entropy = 367.06348285 energy(sigma->0) = 367.05945006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3630830E+03 (-0.3496144E+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 = 888.10252659
-Hartree energ DENC = -2683.75145477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82102395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145168
eigenvalues EBANDS = -632.92395721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97440823 eV
energy without entropy = 3.97295655 energy(sigma->0) = 3.97392434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9935096E+02 (-0.9900720E+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 = 888.10252659
-Hartree energ DENC = -2683.75145477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82102395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01533044
eigenvalues EBANDS = -732.28879322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37654902 eV
energy without entropy = -95.39187946 energy(sigma->0) = -95.38165917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4756149E+01 (-0.4743943E+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 = 888.10252659
-Hartree energ DENC = -2683.75145477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82102395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01747192
eigenvalues EBANDS = -737.04708384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13269816 eV
energy without entropy = -100.15017008 energy(sigma->0) = -100.13852213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9377341E-01 (-0.9372365E-01)
number of electron 49.9999983 magnetization
augmentation part 2.6710031 magnetization
Broyden mixing:
rms(total) = 0.22150E+01 rms(broyden)= 0.22138E+01
rms(prec ) = 0.27272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2683.75145477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82102395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01721224
eigenvalues EBANDS = -737.14059757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22647156 eV
energy without entropy = -100.24368381 energy(sigma->0) = -100.23220898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8625665E+01 (-0.3127882E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1029556 magnetization
Broyden mixing:
rms(total) = 0.11671E+01 rms(broyden)= 0.11667E+01
rms(prec ) = 0.13009E+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 = 888.10252659
-Hartree energ DENC = -2786.42246023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58421031
PAW double counting = 3093.70367434 -3032.11283657
entropy T*S EENTRO = 0.01927686
eigenvalues EBANDS = -631.11034870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60080620 eV
energy without entropy = -91.62008307 energy(sigma->0) = -91.60723183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8217420E+00 (-0.1735174E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0202942 magnetization
Broyden mixing:
rms(total) = 0.48363E+00 rms(broyden)= 0.48356E+00
rms(prec ) = 0.59020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1284 1.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2811.82937622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63151441
PAW double counting = 4689.60525841 -4628.11100957
entropy T*S EENTRO = 0.01613444
eigenvalues EBANDS = -606.82926348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77906422 eV
energy without entropy = -90.79519867 energy(sigma->0) = -90.78444237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3800082E+00 (-0.5609644E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0421939 magnetization
Broyden mixing:
rms(total) = 0.16656E+00 rms(broyden)= 0.16655E+00
rms(prec ) = 0.22790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.1919 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2827.05210015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88476633
PAW double counting = 5409.39019794 -5347.90281179
entropy T*S EENTRO = 0.01426849
eigenvalues EBANDS = -592.47105459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39905598 eV
energy without entropy = -90.41332447 energy(sigma->0) = -90.40381215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8658949E-01 (-0.1261920E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0449357 magnetization
Broyden mixing:
rms(total) = 0.43395E-01 rms(broyden)= 0.43371E-01
rms(prec ) = 0.87060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
2.3972 1.1003 1.1003 1.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2842.87020757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89788595
PAW double counting = 5706.55622052 -5645.12631570
entropy T*S EENTRO = 0.01341389
eigenvalues EBANDS = -577.52114139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31246649 eV
energy without entropy = -90.32588039 energy(sigma->0) = -90.31693779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.7352715E-02 (-0.4634658E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0348513 magnetization
Broyden mixing:
rms(total) = 0.32202E-01 rms(broyden)= 0.32187E-01
rms(prec ) = 0.56461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
2.2625 2.2625 0.9466 1.1435 1.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2851.51631839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26630379
PAW double counting = 5743.32504925 -5681.90940533
entropy T*S EENTRO = 0.01311869
eigenvalues EBANDS = -569.22153959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30511378 eV
energy without entropy = -90.31823247 energy(sigma->0) = -90.30948667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3991990E-02 (-0.9107983E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0394309 magnetization
Broyden mixing:
rms(total) = 0.12248E-01 rms(broyden)= 0.12243E-01
rms(prec ) = 0.32984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.6346 2.0189 0.9923 1.2459 1.1967 1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2852.29481712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18691604
PAW double counting = 5679.98802356 -5618.53468755
entropy T*S EENTRO = 0.01329913
eigenvalues EBANDS = -568.40551762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30910577 eV
energy without entropy = -90.32240490 energy(sigma->0) = -90.31353881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2443244E-02 (-0.6071304E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0416931 magnetization
Broyden mixing:
rms(total) = 0.13682E-01 rms(broyden)= 0.13676E-01
rms(prec ) = 0.25083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.6975 2.5772 0.9497 1.1447 1.1447 1.0660 1.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2855.18911190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28464931
PAW double counting = 5689.45510200 -5627.99587020
entropy T*S EENTRO = 0.01331045
eigenvalues EBANDS = -565.61730645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31154901 eV
energy without entropy = -90.32485946 energy(sigma->0) = -90.31598583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2799816E-02 (-0.2305571E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0392231 magnetization
Broyden mixing:
rms(total) = 0.82359E-02 rms(broyden)= 0.82331E-02
rms(prec ) = 0.15982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
3.5342 2.3933 2.2213 0.9534 1.0859 1.0859 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2856.41741660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28990385
PAW double counting = 5676.39028396 -5614.92967324
entropy T*S EENTRO = 0.01327700
eigenvalues EBANDS = -564.39840159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31434883 eV
energy without entropy = -90.32762583 energy(sigma->0) = -90.31877449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4190203E-02 (-0.1671540E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0379586 magnetization
Broyden mixing:
rms(total) = 0.73167E-02 rms(broyden)= 0.73143E-02
rms(prec ) = 0.10613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7279
4.4778 2.4345 2.4345 1.1506 1.1506 1.0856 0.8995 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.11496379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33125169
PAW double counting = 5688.27985000 -5626.81888324
entropy T*S EENTRO = 0.01327923
eigenvalues EBANDS = -562.74675071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31853903 eV
energy without entropy = -90.33181826 energy(sigma->0) = -90.32296544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2120477E-02 (-0.3192874E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0380859 magnetization
Broyden mixing:
rms(total) = 0.42308E-02 rms(broyden)= 0.42303E-02
rms(prec ) = 0.64459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
5.2510 2.6546 2.2944 1.4765 1.0845 1.0845 0.9340 1.0337 1.1401 1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.41900981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33205623
PAW double counting = 5686.20153555 -5624.74112979
entropy T*S EENTRO = 0.01332777
eigenvalues EBANDS = -562.44511725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32065951 eV
energy without entropy = -90.33398727 energy(sigma->0) = -90.32510210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2132382E-02 (-0.1345046E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0404436 magnetization
Broyden mixing:
rms(total) = 0.57764E-02 rms(broyden)= 0.57716E-02
rms(prec ) = 0.75096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
6.1271 2.8495 2.5313 1.7502 1.0384 1.0384 1.1274 1.1274 0.9979 0.9979
0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.25158152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31036113
PAW double counting = 5679.82580093 -5618.36142664
entropy T*S EENTRO = 0.01345891
eigenvalues EBANDS = -562.59708250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32279189 eV
energy without entropy = -90.33625080 energy(sigma->0) = -90.32727819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3875945E-03 (-0.2216015E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0395889 magnetization
Broyden mixing:
rms(total) = 0.34468E-02 rms(broyden)= 0.34463E-02
rms(prec ) = 0.42886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
6.2151 2.8619 2.2898 2.0176 1.1046 1.1046 0.9811 0.9175 0.9934 0.9934
0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.39811703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31645264
PAW double counting = 5683.44002486 -5621.97788006
entropy T*S EENTRO = 0.01342939
eigenvalues EBANDS = -562.45476708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32317948 eV
energy without entropy = -90.33660887 energy(sigma->0) = -90.32765595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1686909E-03 (-0.4255995E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0396282 magnetization
Broyden mixing:
rms(total) = 0.25732E-02 rms(broyden)= 0.25731E-02
rms(prec ) = 0.33424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
7.1547 3.4570 2.5097 2.2452 1.7074 1.0694 1.0694 1.0866 1.0866 0.9137
0.9137 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.34066240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31231169
PAW double counting = 5682.63480547 -5621.17164190
entropy T*S EENTRO = 0.01340142
eigenvalues EBANDS = -562.50924025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32334817 eV
energy without entropy = -90.33674959 energy(sigma->0) = -90.32781531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) :-0.3926585E-03 (-0.1845378E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0389587 magnetization
Broyden mixing:
rms(total) = 0.12510E-02 rms(broyden)= 0.12485E-02
rms(prec ) = 0.15739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
7.2666 3.7499 2.5045 2.2169 1.5754 1.0292 1.0292 1.1227 1.1227 1.0092
1.0092 0.9378 0.9378 0.6963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.38706230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31484987
PAW double counting = 5686.59511641 -5625.13256830
entropy T*S EENTRO = 0.01334905
eigenvalues EBANDS = -562.46510335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32374083 eV
energy without entropy = -90.33708989 energy(sigma->0) = -90.32819052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2017280E-04 (-0.2234110E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0389433 magnetization
Broyden mixing:
rms(total) = 0.11383E-02 rms(broyden)= 0.11381E-02
rms(prec ) = 0.14095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
7.4378 3.8325 2.5972 2.2110 1.7669 1.1069 1.1069 1.0487 1.0487 1.1281
1.1281 0.9580 0.9031 0.8073 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.38546177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31459699
PAW double counting = 5685.93446509 -5624.47206784
entropy T*S EENTRO = 0.01336793
eigenvalues EBANDS = -562.46633920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32376101 eV
energy without entropy = -90.33712894 energy(sigma->0) = -90.32821698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.4399117E-04 (-0.1522639E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0389024 magnetization
Broyden mixing:
rms(total) = 0.71108E-03 rms(broyden)= 0.71065E-03
rms(prec ) = 0.89734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
7.6813 3.9489 2.5645 2.1878 1.9931 1.1518 1.1518 0.9774 0.9774 1.1378
1.1378 1.1288 0.9185 0.9185 0.8990 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.39217812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31536258
PAW double counting = 5685.64649365 -5624.18441748
entropy T*S EENTRO = 0.01339149
eigenvalues EBANDS = -562.46013490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32380500 eV
energy without entropy = -90.33719648 energy(sigma->0) = -90.32826883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2081040E-04 (-0.4973297E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0389393 magnetization
Broyden mixing:
rms(total) = 0.45742E-03 rms(broyden)= 0.45736E-03
rms(prec ) = 0.58280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8753
7.9228 4.2849 2.6684 2.3808 1.7888 1.7888 1.0806 1.0806 1.0774 1.0774
1.1101 1.1101 0.9655 0.9655 0.9082 0.9082 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.38431736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31514856
PAW double counting = 5685.21306306 -5623.75090852
entropy T*S EENTRO = 0.01339108
eigenvalues EBANDS = -562.46788042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32382581 eV
energy without entropy = -90.33721689 energy(sigma->0) = -90.32828950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1158950E-04 (-0.5913231E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0390424 magnetization
Broyden mixing:
rms(total) = 0.23783E-03 rms(broyden)= 0.23745E-03
rms(prec ) = 0.30539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
7.9746 4.6707 2.8561 2.5492 1.9934 1.6796 1.1194 1.1194 1.0745 1.0745
1.0955 1.0955 0.9949 0.9949 0.8793 0.8793 0.8485 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.37074622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31444942
PAW double counting = 5684.67349303 -5623.21112779
entropy T*S EENTRO = 0.01338762
eigenvalues EBANDS = -562.48097124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32383740 eV
energy without entropy = -90.33722502 energy(sigma->0) = -90.32829994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2336768E-05 (-0.1473086E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0390424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.10252659
-Hartree energ DENC = -2858.36923173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31437768
PAW double counting = 5684.65506077 -5623.19265303
entropy T*S EENTRO = 0.01338154
eigenvalues EBANDS = -562.48245275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32383973 eV
energy without entropy = -90.33722127 energy(sigma->0) = -90.32830025
--------------------------------------------------------------------------------------------------------
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 -79.6653 2 -79.6744 3 -79.6788 4 -79.6039 5 -93.0559
6 -93.1254 7 -92.9829 8 -92.8877 9 -39.5654 10 -39.5960
11 -39.6303 12 -39.6077 13 -39.5558 14 -39.6865 15 -39.9188
16 -39.8733 17 -39.7113 18 -43.9009
E-fermi : -5.6797 XC(G=0): -2.6422 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1752 2.00000
2 -23.9420 2.00000
3 -23.6272 2.00000
4 -23.3170 2.00000
5 -14.0817 2.00000
6 -13.4349 2.00000
7 -12.5978 2.00000
8 -11.7176 2.00000
9 -10.5379 2.00000
10 -9.6217 2.00000
11 -9.5694 2.00000
12 -9.2001 2.00000
13 -8.8449 2.00000
14 -8.7560 2.00000
15 -8.4258 2.00000
16 -8.0163 2.00000
17 -7.8027 2.00000
18 -7.7225 2.00000
19 -7.3043 2.00000
20 -6.9339 2.00000
21 -6.8366 2.00000
22 -6.4545 2.00000
23 -6.3225 2.00005
24 -6.1419 2.00516
25 -5.8456 1.99458
26 -0.0901 0.00000
27 0.0544 0.00000
28 0.3421 0.00000
29 0.6434 0.00000
30 0.6679 0.00000
31 1.3296 0.00000
32 1.3848 0.00000
33 1.5329 0.00000
34 1.6241 0.00000
35 1.7296 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1756 2.00000
2 -23.9425 2.00000
3 -23.6276 2.00000
4 -23.3175 2.00000
5 -14.0819 2.00000
6 -13.4354 2.00000
7 -12.5982 2.00000
8 -11.7178 2.00000
9 -10.5386 2.00000
10 -9.6210 2.00000
11 -9.5679 2.00000
12 -9.1994 2.00000
13 -8.8518 2.00000
14 -8.7565 2.00000
15 -8.4236 2.00000
16 -8.0228 2.00000
17 -7.8009 2.00000
18 -7.7174 2.00000
19 -7.3058 2.00000
20 -6.9384 2.00000
21 -6.8366 2.00000
22 -6.4552 2.00000
23 -6.3230 2.00005
24 -6.1424 2.00511
25 -5.8476 1.99906
26 0.0034 0.00000
27 0.1735 0.00000
28 0.3208 0.00000
29 0.5534 0.00000
30 0.8485 0.00000
31 1.0049 0.00000
32 1.2751 0.00000
33 1.4631 0.00000
34 1.6370 0.00000
35 1.7224 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1757 2.00000
2 -23.9424 2.00000
3 -23.6277 2.00000
4 -23.3175 2.00000
5 -14.0817 2.00000
6 -13.4352 2.00000
7 -12.5990 2.00000
8 -11.7176 2.00000
9 -10.5347 2.00000
10 -9.6209 2.00000
11 -9.5759 2.00000
12 -9.1988 2.00000
13 -8.8437 2.00000
14 -8.7559 2.00000
15 -8.4313 2.00000
16 -8.0208 2.00000
17 -7.8008 2.00000
18 -7.7231 2.00000
19 -7.3046 2.00000
20 -6.9302 2.00000
21 -6.8378 2.00000
22 -6.4539 2.00000
23 -6.3265 2.00005
24 -6.1416 2.00519
25 -5.8441 1.99096
26 -0.0801 0.00000
27 0.1618 0.00000
28 0.5057 0.00000
29 0.5658 0.00000
30 0.6693 0.00000
31 0.9933 0.00000
32 1.3730 0.00000
33 1.5273 0.00000
34 1.5644 0.00000
35 1.6885 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1758 2.00000
2 -23.9424 2.00000
3 -23.6277 2.00000
4 -23.3175 2.00000
5 -14.0819 2.00000
6 -13.4352 2.00000
7 -12.5981 2.00000
8 -11.7181 2.00000
9 -10.5382 2.00000
10 -9.6220 2.00000
11 -9.5696 2.00000
12 -9.2006 2.00000
13 -8.8452 2.00000
14 -8.7565 2.00000
15 -8.4264 2.00000
16 -8.0168 2.00000
17 -7.8034 2.00000
18 -7.7230 2.00000
19 -7.3050 2.00000
20 -6.9348 2.00000
21 -6.8376 2.00000
22 -6.4553 2.00000
23 -6.3230 2.00005
24 -6.1426 2.00509
25 -5.8465 1.99658
26 -0.0920 0.00000
27 0.0477 0.00000
28 0.5022 0.00000
29 0.6538 0.00000
30 0.7410 0.00000
31 0.9988 0.00000
32 1.3903 0.00000
33 1.4435 0.00000
34 1.5904 0.00000
35 1.6419 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1756 2.00000
2 -23.9425 2.00000
3 -23.6277 2.00000
4 -23.3175 2.00000
5 -14.0816 2.00000
6 -13.4354 2.00000
7 -12.5989 2.00000
8 -11.7175 2.00000
9 -10.5350 2.00000
10 -9.6197 2.00000
11 -9.5740 2.00000
12 -9.1976 2.00000
13 -8.8501 2.00000
14 -8.7560 2.00000
15 -8.4286 2.00000
16 -8.0268 2.00000
17 -7.7985 2.00000
18 -7.7173 2.00000
19 -7.3056 2.00000
20 -6.9338 2.00000
21 -6.8373 2.00000
22 -6.4538 2.00000
23 -6.3262 2.00005
24 -6.1413 2.00523
25 -5.8453 1.99388
26 0.0231 0.00000
27 0.2107 0.00000
28 0.5212 0.00000
29 0.6076 0.00000
30 0.7008 0.00000
31 1.1018 0.00000
32 1.2863 0.00000
33 1.2958 0.00000
34 1.4143 0.00000
35 1.5292 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1755 2.00000
2 -23.9424 2.00000
3 -23.6277 2.00000
4 -23.3176 2.00000
5 -14.0817 2.00000
6 -13.4352 2.00000
7 -12.5990 2.00000
8 -11.7177 2.00000
9 -10.5347 2.00000
10 -9.6209 2.00000
11 -9.5759 2.00000
12 -9.1987 2.00000
13 -8.8435 2.00000
14 -8.7558 2.00000
15 -8.4315 2.00000
16 -8.0208 2.00000
17 -7.8007 2.00000
18 -7.7229 2.00000
19 -7.3047 2.00000
20 -6.9301 2.00000
21 -6.8381 2.00000
22 -6.4540 2.00000
23 -6.3264 2.00005
24 -6.1414 2.00521
25 -5.8441 1.99096
26 -0.0851 0.00000
27 0.1286 0.00000
28 0.6008 0.00000
29 0.6972 0.00000
30 0.8179 0.00000
31 0.9830 0.00000
32 1.1040 0.00000
33 1.3617 0.00000
34 1.4511 0.00000
35 1.6013 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1757 2.00000
2 -23.9425 2.00000
3 -23.6276 2.00000
4 -23.3175 2.00000
5 -14.0819 2.00000
6 -13.4353 2.00000
7 -12.5980 2.00000
8 -11.7178 2.00000
9 -10.5385 2.00000
10 -9.6211 2.00000
11 -9.5678 2.00000
12 -9.1994 2.00000
13 -8.8518 2.00000
14 -8.7566 2.00000
15 -8.4237 2.00000
16 -8.0228 2.00000
17 -7.8006 2.00000
18 -7.7174 2.00000
19 -7.3057 2.00000
20 -6.9384 2.00000
21 -6.8368 2.00000
22 -6.4553 2.00000
23 -6.3230 2.00005
24 -6.1422 2.00513
25 -5.8477 1.99924
26 0.0002 0.00000
27 0.1271 0.00000
28 0.4809 0.00000
29 0.5850 0.00000
30 0.9455 0.00000
31 1.0156 0.00000
32 1.1681 0.00000
33 1.2694 0.00000
34 1.5538 0.00000
35 1.6297 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1752 2.00000
2 -23.9420 2.00000
3 -23.6273 2.00000
4 -23.3172 2.00000
5 -14.0815 2.00000
6 -13.4352 2.00000
7 -12.5987 2.00000
8 -11.7171 2.00000
9 -10.5347 2.00000
10 -9.6195 2.00000
11 -9.5737 2.00000
12 -9.1973 2.00000
13 -8.8498 2.00000
14 -8.7555 2.00000
15 -8.4283 2.00000
16 -8.0264 2.00000
17 -7.7978 2.00000
18 -7.7168 2.00000
19 -7.3051 2.00000
20 -6.9333 2.00000
21 -6.8366 2.00000
22 -6.4534 2.00000
23 -6.3255 2.00005
24 -6.1406 2.00530
25 -5.8449 1.99290
26 0.0255 0.00000
27 0.1519 0.00000
28 0.6155 0.00000
29 0.7102 0.00000
30 0.8547 0.00000
31 1.0875 0.00000
32 1.1918 0.00000
33 1.2383 0.00000
34 1.2947 0.00000
35 1.5126 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
13.678 -16.760 -0.024 -0.024 0.001 0.031 0.030 -0.001
-16.760 20.565 0.031 0.030 -0.001 -0.039 -0.038 0.001
-0.024 0.031 -10.246 0.010 -0.054 12.655 -0.014 0.072
-0.024 0.030 0.010 -10.228 0.043 -0.014 12.632 -0.057
0.001 -0.001 -0.054 0.043 -10.354 0.072 -0.057 12.800
0.031 -0.039 12.655 -0.014 0.072 -15.551 0.018 -0.096
0.030 -0.038 -0.014 12.632 -0.057 0.018 -15.520 0.077
-0.001 0.001 0.072 -0.057 12.800 -0.096 0.077 -15.746
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.084 0.080 -0.002 0.034 0.032 -0.001
0.576 0.139 0.080 0.077 -0.003 0.015 0.015 -0.001
0.084 0.080 2.263 -0.028 0.112 0.281 -0.015 0.074
0.080 0.077 -0.028 2.257 -0.076 -0.015 0.263 -0.057
-0.002 -0.003 0.112 -0.076 2.500 0.074 -0.057 0.433
0.034 0.015 0.281 -0.015 0.074 0.039 -0.005 0.021
0.032 0.015 -0.015 0.263 -0.057 -0.005 0.035 -0.016
-0.001 -0.001 0.074 -0.057 0.433 0.021 -0.016 0.083
------------------------ 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 723.05703 885.36815 -720.32456 -67.43810 -29.41086 -310.49824
Hartree 1396.64049 1348.25836 113.48071 -37.73936 -24.71711 -210.69831
E(xc) -204.10417 -203.52662 -204.18170 -0.06915 -0.02269 -0.30057
Local -2704.74482 -2795.69613 28.12188 101.29716 54.24285 507.02344
n-local 16.03821 15.80951 17.55997 -0.18282 0.52194 0.31193
augment 7.68609 7.08051 6.94398 0.16576 -0.07380 0.70774
Kinetic 754.93904 731.77502 747.09190 3.72071 -0.73627 13.01903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9550692 -3.3981516 -3.7747702 -0.2457919 -0.1959339 -0.4349711
in kB -4.7345450 -5.4444415 -6.0478512 -0.3938021 -0.3139208 -0.6969009
external PRESSURE = -5.4089459 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
-----------------------------------------------------------------------------------------------
-.402E+02 0.147E+03 0.782E+02 0.405E+02 -.157E+03 -.879E+02 -.451E+00 0.101E+02 0.986E+01 -.163E-03 -.185E-03 0.131E-03
-.107E+03 -.675E+02 -.696E+02 0.110E+03 0.685E+02 0.915E+02 -.336E+01 -.822E+00 -.220E+02 -.179E-03 0.224E-03 -.804E-03
0.115E+03 0.722E+02 -.100E+03 -.127E+03 -.766E+02 0.107E+03 0.121E+02 0.477E+01 -.706E+01 0.868E-04 -.327E-03 0.312E-03
0.136E+03 -.141E+03 0.633E+02 -.167E+03 0.157E+03 -.519E+02 0.312E+02 -.157E+02 -.115E+02 -.205E-03 -.121E-03 0.240E-03
0.658E+02 0.160E+03 -.460E+01 -.675E+02 -.164E+03 0.501E+01 0.207E+01 0.307E+01 -.578E+00 -.177E-03 0.332E-05 0.314E-03
-.141E+03 0.731E+02 0.601E+02 0.144E+03 -.745E+02 -.615E+02 -.312E+01 0.135E+01 0.133E+01 0.217E-03 -.709E-03 -.345E-03
0.157E+02 -.790E+02 -.138E+03 -.161E+02 0.810E+02 0.141E+03 0.453E-01 -.228E+01 -.311E+01 -.607E-04 -.169E-04 0.497E-04
-.228E+02 -.142E+03 0.541E+02 0.230E+02 0.145E+03 -.560E+02 0.105E+00 -.320E+01 0.180E+01 -.241E-03 0.817E-03 -.398E-03
0.119E+01 0.398E+02 -.350E+02 -.777E+00 -.421E+02 0.374E+02 -.369E+00 0.209E+01 -.240E+01 0.560E-05 -.131E-04 0.751E-04
0.298E+02 0.300E+02 0.333E+02 -.316E+02 -.313E+02 -.357E+02 0.173E+01 0.121E+01 0.241E+01 0.400E-04 0.669E-05 0.115E-04
-.219E+02 0.948E+01 0.489E+02 0.226E+02 -.954E+01 -.518E+02 -.719E+00 0.666E-01 0.302E+01 0.651E-05 -.423E-04 -.863E-04
-.388E+02 0.265E+02 -.198E+02 0.409E+02 -.278E+02 0.215E+02 -.218E+01 0.145E+01 -.180E+01 0.152E-04 -.222E-04 0.241E-04
0.305E+02 -.115E+02 -.436E+02 -.329E+02 0.119E+02 0.461E+02 0.231E+01 -.397E+00 -.230E+01 0.608E-05 -.567E-05 0.177E-04
-.225E+02 -.257E+02 -.356E+02 0.253E+02 0.269E+02 0.365E+02 -.275E+01 -.113E+01 -.108E+01 -.213E-04 0.289E-04 0.698E-04
0.266E+00 -.356E+02 -.218E+02 -.118E+01 0.376E+02 0.241E+02 0.877E+00 -.205E+01 -.224E+01 -.598E-04 0.586E-04 -.124E-04
0.155E+02 -.165E+02 0.390E+02 -.175E+02 0.165E+02 -.411E+02 0.204E+01 0.176E+00 0.219E+01 0.327E-05 0.565E-04 -.231E-04
-.309E+02 -.241E+02 0.212E+02 0.335E+02 0.251E+02 -.224E+02 -.266E+01 -.977E+00 0.127E+01 -.827E-04 0.644E-05 -.459E-04
-.192E+02 -.139E+02 0.950E+02 0.224E+02 0.138E+02 -.102E+03 -.315E+01 0.798E-01 0.754E+01 -.392E-04 -.219E-05 0.125E-03
-----------------------------------------------------------------------------------------------
-.337E+02 0.217E+01 0.246E+02 0.355E-14 -.236E-12 0.284E-13 0.337E+02 -.216E+01 -.246E+02 -.848E-03 -.243E-03 -.344E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70765 2.67306 4.91237 -0.131932 0.197866 0.102137
6.01845 5.04386 5.25435 -0.136023 0.179194 -0.061477
2.51556 3.64778 6.22076 -0.009527 0.424261 0.128715
1.69081 6.02953 5.23472 0.202728 0.120176 -0.121444
3.23637 2.34128 5.58025 0.400199 -0.275705 -0.166321
6.12381 3.48050 4.73852 0.083889 -0.073817 0.020127
2.35365 5.25818 6.53973 -0.394158 -0.252569 -0.238840
5.77698 6.56666 4.62502 0.251422 -0.294050 -0.159528
3.41159 1.36798 6.68387 0.044349 -0.121812 0.042647
2.42565 1.78566 4.47004 -0.146194 0.011123 -0.008185
6.47042 3.45979 3.28161 -0.019238 0.005160 0.121009
7.14977 2.80053 5.57795 -0.013818 0.058408 -0.049615
1.32591 5.43234 7.58039 -0.119009 -0.009899 0.169209
3.65708 5.79380 7.01702 0.087091 0.037612 -0.196095
5.35746 7.52378 5.68512 -0.038730 -0.111606 0.041031
4.73258 6.47483 3.55070 -0.025065 0.083935 0.081219
7.05413 7.04211 4.01043 -0.067077 0.022197 0.009155
2.09298 6.00354 4.34774 0.031094 -0.000473 0.286255
-----------------------------------------------------------------------------------
total drift: 0.005783 0.007754 -0.004611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3238397330 eV
energy without entropy= -90.3372212712 energy(sigma->0) = -90.32830025
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.004 4.215
2 1.237 2.959 0.005 4.201
3 1.234 2.983 0.004 4.221
4 1.243 2.945 0.010 4.198
5 0.671 0.960 0.315 1.947
6 0.670 0.951 0.305 1.927
7 0.674 0.959 0.299 1.932
8 0.688 0.971 0.195 1.854
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 0.152 0.001 0.000 0.152
13 0.154 0.001 0.000 0.155
14 0.152 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 26.02
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 163.033
User time (sec): 161.753
System time (sec): 1.280
Elapsed time (sec): 163.399
Maximum memory used (kb): 889040.
Average memory used (kb): N/A
Minor page faults: 115764
Major page faults: 0
Voluntary context switches: 4387