iterations/neb0_image04_iter243_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 07:50:44
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- 5 1.64 6 1.64
2 0.554 0.506 0.426- 6 1.64 8 1.65
3 0.286 0.347 0.677- 7 1.64 5 1.64
4 0.246 0.581 0.555- 18 0.97 7 1.66
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 1.50 12 1.51 1 1.64 2 1.64
7 0.244 0.503 0.701- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.578 0.666 0.400- 16 1.49 15 1.49 17 1.50 2 1.65
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 0.318- 6 1.50
12 0.701 0.341 0.555- 6 1.51
13 0.106 0.512 0.758- 7 1.49
14 0.344 0.560 0.796- 7 1.49
15 0.452 0.738 0.434- 8 1.49
16 0.616 0.690 0.257- 8 1.49
17 0.691 0.716 0.485- 8 1.50
18 0.198 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)
0.464880850 0.261068760 0.491303900
0.553840470 0.505506160 0.425811620
0.286047560 0.346816740 0.676761210
0.246308940 0.580528560 0.555090640
0.324516800 0.229000570 0.569156160
0.596187420 0.348530750 0.447172090
0.244087340 0.503323450 0.701494950
0.578195960 0.666386050 0.399747200
0.343234310 0.104139590 0.646100940
0.217956030 0.214501540 0.467139800
0.647931390 0.290846150 0.318439200
0.700777390 0.341497900 0.555351570
0.105896980 0.511515460 0.757738240
0.344159190 0.559766340 0.796232660
0.451798840 0.738074200 0.433925860
0.615505410 0.690355140 0.257293820
0.690810080 0.716379940 0.485308090
0.197951020 0.664280530 0.546990270
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)
0.46488085 0.26106876 0.49130390
0.55384047 0.50550616 0.42581162
0.28604756 0.34681674 0.67676121
0.24630894 0.58052856 0.55509064
0.32451680 0.22900057 0.56915616
0.59618742 0.34853075 0.44717209
0.24408734 0.50332345 0.70149495
0.57819596 0.66638605 0.39974720
0.34323431 0.10413959 0.64610094
0.21795603 0.21450154 0.46713980
0.64793139 0.29084615 0.31843920
0.70077739 0.34149790 0.55535157
0.10589698 0.51151546 0.75773824
0.34415919 0.55976634 0.79623266
0.45179884 0.73807420 0.43392586
0.61550541 0.69035514 0.25729382
0.69081008 0.71637994 0.48530809
0.19795102 0.66428053 0.54699027
position of ions in cartesian coordinates (Angst):
4.64880850 2.61068760 4.91303900
5.53840470 5.05506160 4.25811620
2.86047560 3.46816740 6.76761210
2.46308940 5.80528560 5.55090640
3.24516800 2.29000570 5.69156160
5.96187420 3.48530750 4.47172090
2.44087340 5.03323450 7.01494950
5.78195960 6.66386050 3.99747200
3.43234310 1.04139590 6.46100940
2.17956030 2.14501540 4.67139800
6.47931390 2.90846150 3.18439200
7.00777390 3.41497900 5.55351570
1.05896980 5.11515460 7.57738240
3.44159190 5.59766340 7.96232660
4.51798840 7.38074200 4.33925860
6.15505410 6.90355140 2.57293820
6.90810080 7.16379940 4.85308090
1.97951020 6.64280530 5.46990270
--------------------------------------------------------------------------------------------------------
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 1336
Maximum index for augmentation-charges 4062 (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) : 0.3666770E+03 (-0.1429162E+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 = 883.00582078
-Hartree energ DENC = -2677.76929785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76400335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00663753
eigenvalues EBANDS = -271.05493690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.67704489 eV
energy without entropy = 366.67040736 energy(sigma->0) = 366.67483238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3656150E+03 (-0.3544288E+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 = 883.00582078
-Hartree energ DENC = -2677.76929785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76400335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00368830
eigenvalues EBANDS = -636.66703279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.06199978 eV
energy without entropy = 1.05831148 energy(sigma->0) = 1.06077035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9715830E+02 (-0.9686963E+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 = 883.00582078
-Hartree energ DENC = -2677.76929785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76400335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02400059
eigenvalues EBANDS = -733.84564582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09630096 eV
energy without entropy = -96.12030155 energy(sigma->0) = -96.10430116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4173620E+01 (-0.4164824E+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 = 883.00582078
-Hartree energ DENC = -2677.76929785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76400335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661228
eigenvalues EBANDS = -738.02187781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26992127 eV
energy without entropy = -100.29653354 energy(sigma->0) = -100.27879203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8200852E-01 (-0.8198094E-01)
number of electron 49.9999849 magnetization
augmentation part 2.6832681 magnetization
Broyden mixing:
rms(total) = 0.22265E+01 rms(broyden)= 0.22255E+01
rms(prec ) = 0.27406E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2677.76929785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76400335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02645651
eigenvalues EBANDS = -738.10373057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35192979 eV
energy without entropy = -100.37838630 energy(sigma->0) = -100.36074863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8687786E+01 (-0.3125860E+01)
number of electron 49.9999871 magnetization
augmentation part 2.1176391 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11643E+01
rms(prec ) = 0.13026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2781.86230727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52449700
PAW double counting = 3105.47456274 -3043.90069525
entropy T*S EENTRO = 0.02621184
eigenvalues EBANDS = -630.56738509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66414405 eV
energy without entropy = -91.69035589 energy(sigma->0) = -91.67288133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8443475E+00 (-0.1816055E+00)
number of electron 49.9999872 magnetization
augmentation part 2.0342046 magnetization
Broyden mixing:
rms(total) = 0.48476E+00 rms(broyden)= 0.48466E+00
rms(prec ) = 0.59654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1219 1.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2808.26689399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61061458
PAW double counting = 4712.20072497 -4650.74125286
entropy T*S EENTRO = 0.02627627
eigenvalues EBANDS = -605.29023752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81979659 eV
energy without entropy = -90.84607286 energy(sigma->0) = -90.82855535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4083715E+00 (-0.5492750E-01)
number of electron 49.9999872 magnetization
augmentation part 2.0529797 magnetization
Broyden mixing:
rms(total) = 0.17909E+00 rms(broyden)= 0.17904E+00
rms(prec ) = 0.24904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
2.0818 1.0607 1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2824.09519280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88069789
PAW double counting = 5425.56940515 -5364.12095563
entropy T*S EENTRO = 0.02536801
eigenvalues EBANDS = -590.31171971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41142511 eV
energy without entropy = -90.43679312 energy(sigma->0) = -90.41988111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8979431E-01 (-0.1454964E-01)
number of electron 49.9999871 magnetization
augmentation part 2.0626200 magnetization
Broyden mixing:
rms(total) = 0.61791E-01 rms(broyden)= 0.61673E-01
rms(prec ) = 0.11588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.2646 1.1160 1.1160 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2837.92768060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76807897
PAW double counting = 5723.32625925 -5661.92258512
entropy T*S EENTRO = 0.02637612
eigenvalues EBANDS = -577.23305140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32163080 eV
energy without entropy = -90.34800692 energy(sigma->0) = -90.33042284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1803655E-01 (-0.4219961E-02)
number of electron 49.9999872 magnetization
augmentation part 2.0549204 magnetization
Broyden mixing:
rms(total) = 0.36570E-01 rms(broyden)= 0.36559E-01
rms(prec ) = 0.73734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.2107 1.6038 1.0292 1.0292 0.7668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2844.86244220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11263878
PAW double counting = 5784.89161916 -5723.51213073
entropy T*S EENTRO = 0.02449187
eigenvalues EBANDS = -570.59874309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30359425 eV
energy without entropy = -90.32808612 energy(sigma->0) = -90.31175820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1992475E-02 (-0.1602386E-02)
number of electron 49.9999872 magnetization
augmentation part 2.0486147 magnetization
Broyden mixing:
rms(total) = 0.29835E-01 rms(broyden)= 0.29775E-01
rms(prec ) = 0.57551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
2.3187 2.3187 1.0408 1.0408 0.7673 0.7673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2849.55679392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24419501
PAW double counting = 5756.36384620 -5694.96900077
entropy T*S EENTRO = 0.02398551
eigenvalues EBANDS = -566.05279072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30558672 eV
energy without entropy = -90.32957224 energy(sigma->0) = -90.31358189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2089127E-02 (-0.4151966E-03)
number of electron 49.9999872 magnetization
augmentation part 2.0505481 magnetization
Broyden mixing:
rms(total) = 0.15732E-01 rms(broyden)= 0.15651E-01
rms(prec ) = 0.34076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
2.5473 2.5473 1.1691 1.1691 0.9617 0.7035 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2852.35761543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30495222
PAW double counting = 5728.08484855 -5666.66903675
entropy T*S EENTRO = 0.02472841
eigenvalues EBANDS = -563.33652482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30767585 eV
energy without entropy = -90.33240426 energy(sigma->0) = -90.31591865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3284662E-02 (-0.3332912E-03)
number of electron 49.9999872 magnetization
augmentation part 2.0528744 magnetization
Broyden mixing:
rms(total) = 0.10773E-01 rms(broyden)= 0.10759E-01
rms(prec ) = 0.21222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.7918 2.5036 1.5599 1.1251 1.1251 0.9022 0.6989 0.6989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2853.92412073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31990161
PAW double counting = 5711.32939308 -5649.89608651
entropy T*S EENTRO = 0.02406767
eigenvalues EBANDS = -561.80508761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31096051 eV
energy without entropy = -90.33502818 energy(sigma->0) = -90.31898307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3649927E-02 (-0.1713284E-03)
number of electron 49.9999872 magnetization
augmentation part 2.0519293 magnetization
Broyden mixing:
rms(total) = 0.52777E-02 rms(broyden)= 0.52734E-02
rms(prec ) = 0.11565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
4.3261 2.5271 2.1344 1.1391 1.1391 1.0166 0.9073 0.6830 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2855.64584343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35871913
PAW double counting = 5711.24544208 -5649.81367286
entropy T*S EENTRO = 0.02419932
eigenvalues EBANDS = -560.12442666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31461044 eV
energy without entropy = -90.33880976 energy(sigma->0) = -90.32267688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2803320E-02 (-0.7715870E-04)
number of electron 49.9999872 magnetization
augmentation part 2.0507346 magnetization
Broyden mixing:
rms(total) = 0.55882E-02 rms(broyden)= 0.55825E-02
rms(prec ) = 0.91825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
4.4589 2.5764 2.2916 1.1129 1.1129 1.1490 1.1490 0.9152 0.6916 0.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.52600201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36425621
PAW double counting = 5709.18407594 -5647.75221604
entropy T*S EENTRO = 0.02404864
eigenvalues EBANDS = -559.25254848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31741376 eV
energy without entropy = -90.34146240 energy(sigma->0) = -90.32542997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2237586E-02 (-0.5945957E-04)
number of electron 49.9999872 magnetization
augmentation part 2.0518805 magnetization
Broyden mixing:
rms(total) = 0.46307E-02 rms(broyden)= 0.46131E-02
rms(prec ) = 0.76305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
5.7530 2.7332 2.3127 1.7897 1.1190 1.1190 0.9646 0.9646 0.9188 0.6939
0.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.62146776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35654824
PAW double counting = 5709.12728470 -5647.69406402
entropy T*S EENTRO = 0.02432413
eigenvalues EBANDS = -559.15324860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31965135 eV
energy without entropy = -90.34397547 energy(sigma->0) = -90.32775939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1142615E-02 (-0.2519391E-04)
number of electron 49.9999872 magnetization
augmentation part 2.0519310 magnetization
Broyden mixing:
rms(total) = 0.37268E-02 rms(broyden)= 0.37253E-02
rms(prec ) = 0.51512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
5.9464 2.9206 2.2551 2.1480 1.1318 1.1318 0.9793 0.9793 0.9306 0.8854
0.6901 0.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.59887669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34881960
PAW double counting = 5708.43995140 -5647.00693542
entropy T*S EENTRO = 0.02419672
eigenvalues EBANDS = -559.16892155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32079396 eV
energy without entropy = -90.34499068 energy(sigma->0) = -90.32885953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.5262284E-03 (-0.1456027E-04)
number of electron 49.9999872 magnetization
augmentation part 2.0516786 magnetization
Broyden mixing:
rms(total) = 0.16448E-02 rms(broyden)= 0.16436E-02
rms(prec ) = 0.25412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
6.4356 3.2136 2.3886 2.0461 1.0782 1.0782 1.1728 1.1728 1.0325 0.6921
0.6921 0.8244 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.64644072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34961151
PAW double counting = 5710.49009862 -5649.05736897
entropy T*S EENTRO = 0.02418657
eigenvalues EBANDS = -559.12237916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32132019 eV
energy without entropy = -90.34550676 energy(sigma->0) = -90.32938238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2329602E-03 (-0.6483867E-05)
number of electron 49.9999872 magnetization
augmentation part 2.0514360 magnetization
Broyden mixing:
rms(total) = 0.11772E-02 rms(broyden)= 0.11740E-02
rms(prec ) = 0.15544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
6.6595 3.4079 2.4149 2.1472 1.3269 1.0381 1.0381 1.0145 1.0145 0.8762
0.6924 0.6924 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.64639609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34960082
PAW double counting = 5711.18709945 -5649.75430958
entropy T*S EENTRO = 0.02414477
eigenvalues EBANDS = -559.12266449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32155315 eV
energy without entropy = -90.34569792 energy(sigma->0) = -90.32960141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1298116E-03 (-0.1059598E-05)
number of electron 49.9999872 magnetization
augmentation part 2.0514229 magnetization
Broyden mixing:
rms(total) = 0.98360E-03 rms(broyden)= 0.98309E-03
rms(prec ) = 0.12778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8405
7.2390 3.9900 2.5833 2.3972 1.6912 1.0771 1.0771 1.1704 1.1704 1.2085
0.6928 0.6928 0.8762 0.8762 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.64989748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34989374
PAW double counting = 5710.77428986 -5649.34141675
entropy T*S EENTRO = 0.02413716
eigenvalues EBANDS = -559.11966146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32168296 eV
energy without entropy = -90.34582012 energy(sigma->0) = -90.32972868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1192601E-03 (-0.3015680E-05)
number of electron 49.9999872 magnetization
augmentation part 2.0513779 magnetization
Broyden mixing:
rms(total) = 0.57608E-03 rms(broyden)= 0.57528E-03
rms(prec ) = 0.80214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
7.5581 4.3160 2.5577 2.5577 1.5886 1.5886 1.0544 1.0544 1.1289 1.1289
0.6917 0.6917 0.9326 0.9326 0.8681 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.64139543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34972587
PAW double counting = 5709.87544486 -5648.44256048
entropy T*S EENTRO = 0.02413169
eigenvalues EBANDS = -559.12812071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32180222 eV
energy without entropy = -90.34593392 energy(sigma->0) = -90.32984612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1834362E-04 (-0.3919580E-06)
number of electron 49.9999872 magnetization
augmentation part 2.0514192 magnetization
Broyden mixing:
rms(total) = 0.36062E-03 rms(broyden)= 0.36051E-03
rms(prec ) = 0.49078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
7.6706 4.5624 2.5703 2.5703 1.9147 1.1100 1.1100 1.1537 1.1537 1.2962
0.6924 0.6924 1.0392 1.0392 0.8683 0.8683 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.63517105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34941998
PAW double counting = 5709.76623879 -5648.33333316
entropy T*S EENTRO = 0.02413695
eigenvalues EBANDS = -559.13408405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32182056 eV
energy without entropy = -90.34595751 energy(sigma->0) = -90.32986621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1013719E-04 (-0.3165044E-06)
number of electron 49.9999872 magnetization
augmentation part 2.0514456 magnetization
Broyden mixing:
rms(total) = 0.11401E-03 rms(broyden)= 0.11261E-03
rms(prec ) = 0.16400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8083
7.7122 4.6948 2.6284 2.6284 1.9493 1.1391 1.1391 1.3484 1.0818 1.0818
1.1192 1.1192 0.6923 0.6923 0.8909 0.8909 0.8709 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.63401711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34937818
PAW double counting = 5709.72960566 -5648.29668128
entropy T*S EENTRO = 0.02414449
eigenvalues EBANDS = -559.13523262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32183070 eV
energy without entropy = -90.34597519 energy(sigma->0) = -90.32987887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3216248E-05 (-0.6392157E-07)
number of electron 49.9999872 magnetization
augmentation part 2.0514456 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.00582078
-Hartree energ DENC = -2856.63222968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34929060
PAW double counting = 5709.63257361 -5648.19962816
entropy T*S EENTRO = 0.02414439
eigenvalues EBANDS = -559.13695664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32183392 eV
energy without entropy = -90.34597831 energy(sigma->0) = -90.32988205
--------------------------------------------------------------------------------------------------------
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 -79.6401 2 -79.5689 3 -79.6210 4 -79.5632 5 -93.0506
6 -93.1105 7 -92.9427 8 -92.6700 9 -39.6194 10 -39.6111
11 -39.5491 12 -39.5236 13 -39.4794 14 -39.4647 15 -39.5889
16 -39.6099 17 -39.5702 18 -43.9676
E-fermi : -5.6806 XC(G=0): -2.6733 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1788 2.00000
2 -23.9168 2.00000
3 -23.5719 2.00000
4 -23.2701 2.00000
5 -14.1009 2.00000
6 -13.3729 2.00000
7 -12.4862 2.00000
8 -11.4896 2.00000
9 -10.4132 2.00000
10 -9.8399 2.00000
11 -9.3679 2.00000
12 -9.2744 2.00000
13 -8.7462 2.00000
14 -8.6407 2.00000
15 -8.4497 2.00000
16 -8.0126 2.00000
17 -7.8454 2.00000
18 -7.3229 2.00000
19 -7.1842 2.00000
20 -7.1146 2.00000
21 -6.6899 2.00000
22 -6.3708 2.00001
23 -6.1974 2.00158
24 -5.8644 2.02907
25 -5.8356 1.96670
26 -0.0950 0.00000
27 0.1508 0.00000
28 0.4990 0.00000
29 0.6337 0.00000
30 0.9636 0.00000
31 1.1778 0.00000
32 1.3977 0.00000
33 1.4933 0.00000
34 1.6017 0.00000
35 1.7410 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1793 2.00000
2 -23.9173 2.00000
3 -23.5724 2.00000
4 -23.2706 2.00000
5 -14.1011 2.00000
6 -13.3732 2.00000
7 -12.4865 2.00000
8 -11.4906 2.00000
9 -10.4115 2.00000
10 -9.8411 2.00000
11 -9.3675 2.00000
12 -9.2783 2.00000
13 -8.7464 2.00000
14 -8.6382 2.00000
15 -8.4506 2.00000
16 -8.0140 2.00000
17 -7.8462 2.00000
18 -7.3223 2.00000
19 -7.1839 2.00000
20 -7.1165 2.00000
21 -6.6916 2.00000
22 -6.3729 2.00001
23 -6.1980 2.00156
24 -5.8613 2.02403
25 -5.8417 1.98281
26 0.1021 0.00000
27 0.2114 0.00000
28 0.4625 0.00000
29 0.5667 0.00000
30 0.8951 0.00000
31 1.0236 0.00000
32 1.3775 0.00000
33 1.4517 0.00000
34 1.5931 0.00000
35 1.6458 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1793 2.00000
2 -23.9172 2.00000
3 -23.5724 2.00000
4 -23.2708 2.00000
5 -14.1007 2.00000
6 -13.3733 2.00000
7 -12.4879 2.00000
8 -11.4902 2.00000
9 -10.4082 2.00000
10 -9.8425 2.00000
11 -9.3738 2.00000
12 -9.2754 2.00000
13 -8.7449 2.00000
14 -8.6352 2.00000
15 -8.4516 2.00000
16 -8.0142 2.00000
17 -7.8508 2.00000
18 -7.3190 2.00000
19 -7.1883 2.00000
20 -7.1143 2.00000
21 -6.6900 2.00000
22 -6.3706 2.00001
23 -6.1998 2.00149
24 -5.8653 2.03043
25 -5.8333 1.96009
26 -0.0215 0.00000
27 0.2460 0.00000
28 0.4838 0.00000
29 0.6844 0.00000
30 0.8563 0.00000
31 1.0121 0.00000
32 1.1526 0.00000
33 1.5429 0.00000
34 1.6765 0.00000
35 1.7646 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.9173 2.00000
3 -23.5723 2.00000
4 -23.2706 2.00000
5 -14.1011 2.00000
6 -13.3731 2.00000
7 -12.4866 2.00000
8 -11.4903 2.00000
9 -10.4131 2.00000
10 -9.8404 2.00000
11 -9.3684 2.00000
12 -9.2750 2.00000
13 -8.7465 2.00000
14 -8.6409 2.00000
15 -8.4502 2.00000
16 -8.0138 2.00000
17 -7.8459 2.00000
18 -7.3234 2.00000
19 -7.1842 2.00000
20 -7.1159 2.00000
21 -6.6906 2.00000
22 -6.3713 2.00001
23 -6.1984 2.00154
24 -5.8644 2.02911
25 -5.8373 1.97123
26 -0.0442 0.00000
27 0.1791 0.00000
28 0.5604 0.00000
29 0.6804 0.00000
30 0.7290 0.00000
31 1.2085 0.00000
32 1.3492 0.00000
33 1.4602 0.00000
34 1.6059 0.00000
35 1.6645 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1792 2.00000
2 -23.9173 2.00000
3 -23.5723 2.00000
4 -23.2708 2.00000
5 -14.1007 2.00000
6 -13.3734 2.00000
7 -12.4877 2.00000
8 -11.4905 2.00000
9 -10.4062 2.00000
10 -9.8432 2.00000
11 -9.3730 2.00000
12 -9.2787 2.00000
13 -8.7446 2.00000
14 -8.6322 2.00000
15 -8.4519 2.00000
16 -8.0151 2.00000
17 -7.8511 2.00000
18 -7.3178 2.00000
19 -7.1874 2.00000
20 -7.1156 2.00000
21 -6.6907 2.00000
22 -6.3722 2.00001
23 -6.1997 2.00149
24 -5.8616 2.02441
25 -5.8382 1.97381
26 0.1706 0.00000
27 0.2969 0.00000
28 0.4991 0.00000
29 0.5890 0.00000
30 0.8329 0.00000
31 0.9889 0.00000
32 1.2127 0.00000
33 1.3933 0.00000
34 1.4247 0.00000
35 1.6846 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1792 2.00000
2 -23.9172 2.00000
3 -23.5724 2.00000
4 -23.2707 2.00000
5 -14.1007 2.00000
6 -13.3732 2.00000
7 -12.4880 2.00000
8 -11.4902 2.00000
9 -10.4079 2.00000
10 -9.8428 2.00000
11 -9.3738 2.00000
12 -9.2754 2.00000
13 -8.7447 2.00000
14 -8.6348 2.00000
15 -8.4517 2.00000
16 -8.0148 2.00000
17 -7.8507 2.00000
18 -7.3189 2.00000
19 -7.1877 2.00000
20 -7.1148 2.00000
21 -6.6897 2.00000
22 -6.3704 2.00001
23 -6.2003 2.00148
24 -5.8645 2.02922
25 -5.8341 1.96247
26 -0.0022 0.00000
27 0.2984 0.00000
28 0.5110 0.00000
29 0.6867 0.00000
30 0.8631 0.00000
31 0.9499 0.00000
32 1.2867 0.00000
33 1.4140 0.00000
34 1.5449 0.00000
35 1.6158 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1793 2.00000
2 -23.9173 2.00000
3 -23.5723 2.00000
4 -23.2707 2.00000
5 -14.1011 2.00000
6 -13.3732 2.00000
7 -12.4866 2.00000
8 -11.4905 2.00000
9 -10.4112 2.00000
10 -9.8413 2.00000
11 -9.3676 2.00000
12 -9.2784 2.00000
13 -8.7462 2.00000
14 -8.6379 2.00000
15 -8.4506 2.00000
16 -8.0147 2.00000
17 -7.8461 2.00000
18 -7.3220 2.00000
19 -7.1834 2.00000
20 -7.1170 2.00000
21 -6.6914 2.00000
22 -6.3727 2.00001
23 -6.1983 2.00155
24 -5.8605 2.02260
25 -5.8425 1.98484
26 0.0954 0.00000
27 0.2440 0.00000
28 0.5588 0.00000
29 0.6609 0.00000
30 0.9204 0.00000
31 0.9558 0.00000
32 1.2400 0.00000
33 1.3494 0.00000
34 1.5380 0.00000
35 1.6531 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1788 2.00000
2 -23.9169 2.00000
3 -23.5720 2.00000
4 -23.2703 2.00000
5 -14.1005 2.00000
6 -13.3731 2.00000
7 -12.4875 2.00000
8 -11.4902 2.00000
9 -10.4058 2.00000
10 -9.8432 2.00000
11 -9.3727 2.00000
12 -9.2785 2.00000
13 -8.7439 2.00000
14 -8.6317 2.00000
15 -8.4516 2.00000
16 -8.0154 2.00000
17 -7.8507 2.00000
18 -7.3170 2.00000
19 -7.1863 2.00000
20 -7.1154 2.00000
21 -6.6899 2.00000
22 -6.3714 2.00001
23 -6.1998 2.00149
24 -5.8603 2.02219
25 -5.8386 1.97473
26 0.1549 0.00000
27 0.3378 0.00000
28 0.5591 0.00000
29 0.6072 0.00000
30 0.8954 0.00000
31 1.0546 0.00000
32 1.1374 0.00000
33 1.3282 0.00000
34 1.5294 0.00000
35 1.5643 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
13.675 -16.756 -0.027 -0.017 0.004 0.034 0.021 -0.005
-16.756 20.559 0.034 0.021 -0.005 -0.043 -0.027 0.007
-0.027 0.034 -10.240 0.021 -0.054 12.647 -0.028 0.073
-0.017 0.021 0.021 -10.234 0.058 -0.028 12.639 -0.078
0.004 -0.005 -0.054 0.058 -10.335 0.073 -0.078 12.774
0.034 -0.043 12.647 -0.028 0.073 -15.539 0.037 -0.098
0.021 -0.027 -0.028 12.639 -0.078 0.037 -15.528 0.104
-0.005 0.007 0.073 -0.078 12.774 -0.098 0.104 -15.710
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.094 0.058 -0.016 0.038 0.023 -0.006
0.582 0.140 0.087 0.054 -0.013 0.017 0.010 -0.003
0.094 0.087 2.282 -0.046 0.110 0.286 -0.029 0.075
0.058 0.054 -0.046 2.285 -0.115 -0.029 0.280 -0.079
-0.016 -0.013 0.110 -0.115 2.477 0.075 -0.079 0.417
0.038 0.017 0.286 -0.029 0.075 0.041 -0.008 0.021
0.023 0.010 -0.029 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.417 0.021 -0.022 0.079
------------------------ 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 271.08612 983.51619 -371.59852 -48.63958 -152.80825 -551.58048
Hartree 1012.85498 1383.34894 460.43449 -23.85727 -99.51086 -399.90945
E(xc) -204.26155 -203.27971 -204.39017 -0.12655 -0.14063 -0.32313
Local -1872.67190 -2909.00805 -683.09432 62.44053 245.95430 940.16298
n-local 15.98310 15.68766 15.94649 -0.46014 -0.12118 0.61322
augment 7.94457 6.04004 8.14893 0.69867 0.29625 0.32334
Kinetic 757.90152 712.64722 763.77158 10.00000 6.11688 10.51520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6301004 -3.5146498 -3.2484633 0.0556518 -0.2134784 -0.1983347
in kB -5.8160646 -5.6310923 -5.2046143 0.0891640 -0.3420303 -0.3177674
external PRESSURE = -5.5505904 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
-----------------------------------------------------------------------------------------------
-.475E+02 0.155E+03 0.614E+02 0.492E+02 -.166E+03 -.683E+02 -.152E+01 0.111E+02 0.678E+01 0.237E-03 -.550E-03 -.174E-03
-.490E+02 -.635E+02 0.662E+02 0.353E+02 0.628E+02 -.652E+02 0.138E+02 0.580E+00 -.107E+01 0.120E-03 -.291E-03 0.137E-03
0.653E+02 0.833E+02 -.164E+03 -.642E+02 -.913E+02 0.180E+03 -.115E+01 0.797E+01 -.165E+02 -.457E-04 -.299E-03 -.905E-04
0.713E+02 -.112E+03 0.885E+02 -.509E+02 0.926E+02 -.114E+03 -.204E+02 0.197E+02 0.251E+02 0.228E-03 -.608E-04 0.469E-03
0.851E+02 0.153E+03 0.767E+01 -.871E+02 -.156E+03 -.818E+01 0.215E+01 0.325E+01 0.546E+00 0.266E-03 -.489E-03 -.298E-03
-.156E+03 0.688E+02 0.408E+02 0.159E+03 -.698E+02 -.413E+02 -.356E+01 0.106E+01 0.414E+00 0.985E-06 -.237E-03 -.939E-05
0.646E+02 -.734E+02 -.152E+03 -.658E+02 0.758E+02 0.154E+03 0.104E+01 -.233E+01 -.225E+01 -.526E-04 0.638E-05 0.350E-03
-.487E+02 -.142E+03 0.468E+02 0.494E+02 0.145E+03 -.473E+02 -.613E+00 -.356E+01 0.718E+00 -.790E-05 0.957E-04 0.878E-05
0.191E+01 0.453E+02 -.241E+02 -.149E+01 -.481E+02 0.259E+02 -.423E+00 0.272E+01 -.168E+01 0.263E-04 -.607E-04 -.290E-04
0.391E+02 0.211E+02 0.316E+02 -.415E+02 -.214E+02 -.338E+02 0.229E+01 0.308E+00 0.221E+01 0.381E-04 -.555E-04 -.509E-05
-.268E+02 0.224E+02 0.409E+02 0.277E+02 -.234E+02 -.433E+02 -.106E+01 0.119E+01 0.265E+01 0.917E-05 -.103E-03 0.170E-04
-.419E+02 0.967E+01 -.269E+02 0.439E+02 -.983E+01 0.290E+02 -.212E+01 0.136E+00 -.219E+01 0.439E-05 -.519E-04 -.311E-04
0.425E+02 -.800E+01 -.291E+02 -.454E+02 0.810E+01 0.303E+02 0.288E+01 -.164E+00 -.116E+01 -.266E-04 -.320E-04 0.177E-04
-.196E+02 -.236E+02 -.424E+02 0.218E+02 0.248E+02 0.444E+02 -.213E+01 -.118E+01 -.201E+01 0.187E-04 0.334E-04 0.998E-05
0.173E+02 -.343E+02 0.345E+01 -.199E+02 0.357E+02 -.277E+01 0.266E+01 -.145E+01 -.734E+00 0.532E-04 0.113E-03 0.346E-05
-.141E+02 -.179E+02 0.396E+02 0.148E+02 0.184E+02 -.426E+02 -.782E+00 -.503E+00 0.295E+01 0.654E-05 0.847E-04 0.590E-05
-.318E+02 -.246E+02 -.156E+02 0.340E+02 0.256E+02 0.173E+02 -.228E+01 -.102E+01 -.173E+01 -.729E-04 0.337E-04 -.394E-04
0.553E+02 -.904E+02 0.143E+02 -.593E+02 0.975E+02 -.153E+02 0.405E+01 -.716E+01 0.946E+00 -.119E-03 0.319E-03 0.258E-04
-----------------------------------------------------------------------------------------------
0.712E+01 -.306E+02 -.130E+02 -.639E-13 0.156E-12 -.728E-13 -.713E+01 0.306E+02 0.130E+02 0.684E-03 -.154E-02 0.368E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64881 2.61069 4.91304 0.181873 0.057370 -0.066740
5.53840 5.05506 4.25812 0.113891 -0.125889 -0.042635
2.86048 3.46817 6.76761 -0.038713 -0.004525 -0.099249
2.46309 5.80529 5.55091 0.042586 0.034562 -0.016666
3.24517 2.29001 5.69156 0.103109 0.126785 0.027096
5.96187 3.48531 4.47172 0.102661 0.084896 -0.004996
2.44087 5.03323 7.01495 -0.139492 0.015613 0.083354
5.78196 6.66386 3.99747 0.013222 -0.074626 0.122170
3.43234 1.04140 6.46101 -0.004574 -0.123980 0.091345
2.17956 2.14502 4.67140 -0.101963 0.019586 -0.062586
6.47931 2.90846 3.18439 -0.104169 0.106614 0.196411
7.00777 3.41498 5.55352 -0.195813 -0.020348 -0.162674
1.05897 5.11515 7.57738 0.053167 -0.058593 0.063258
3.44159 5.59766 7.96233 -0.002166 0.044298 -0.010031
4.51799 7.38074 4.33926 0.109913 0.021143 -0.055588
6.15505 6.90355 2.57294 -0.047120 -0.013037 -0.038347
6.90810 7.16380 4.85308 -0.091343 -0.035009 -0.008272
1.97951 6.64281 5.46990 0.004931 -0.054861 -0.015850
-----------------------------------------------------------------------------------
total drift: -0.001072 -0.014664 -0.001617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3218339174 eV
energy without entropy= -90.3459783059 energy(sigma->0) = -90.32988205
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.004 4.221
2 1.231 2.979 0.004 4.214
3 1.234 2.978 0.005 4.217
4 1.244 2.948 0.010 4.203
5 0.671 0.959 0.312 1.942
6 0.665 0.946 0.308 1.919
7 0.673 0.961 0.302 1.936
8 0.685 0.973 0.203 1.862
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.74 1.15 26.04
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): 160.942
User time (sec): 160.098
System time (sec): 0.844
Elapsed time (sec): 161.083
Maximum memory used (kb): 889336.
Average memory used (kb): N/A
Minor page faults: 160044
Major page faults: 0
Voluntary context switches: 2459