./iterations/neb0_image06_iter43_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 2024.09.29 22:28:35
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 0.469 0.224 0.482- 5 1.63 6 1.64
2 0.538 0.469 0.404- 6 1.62 8 1.64
3 0.333 0.362 0.666- 7 1.62 5 1.64
4 0.365 0.594 0.557- 7 1.64 8 1.73
5 0.332 0.230 0.571- 9 1.47 10 1.48 1 1.63 3 1.64
6 0.595 0.321 0.441- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.294 0.518 0.683- 14 1.50 13 1.50 3 1.62 4 1.64
8 0.497 0.621 0.449- 17 1.49 16 1.51 2 1.64 4 1.73
9 0.329 0.113 0.660- 5 1.47
10 0.215 0.235 0.480- 5 1.48
11 0.661 0.254 0.327- 6 1.48
12 0.691 0.333 0.552- 6 1.48
13 0.144 0.532 0.690- 7 1.50
14 0.344 0.567 0.815- 7 1.50
15 0.360 0.788 0.425- 18 0.75
16 0.511 0.682 0.311- 8 1.51
17 0.597 0.686 0.538- 8 1.49
18 0.332 0.743 0.479- 15 0.75
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)
0.469425380 0.224028840 0.482493800
0.537864000 0.468519860 0.404066700
0.333285870 0.362264430 0.666144770
0.365496870 0.593994640 0.556762970
0.332229500 0.229591850 0.570575760
0.594598950 0.321068450 0.441013960
0.294179730 0.518313980 0.683369730
0.497344930 0.621353190 0.448607950
0.329481200 0.113245110 0.659949690
0.215474690 0.234769510 0.480304260
0.660968370 0.254412580 0.327166800
0.691031130 0.333308130 0.552384770
0.144426410 0.531645370 0.689881080
0.344353560 0.567186400 0.815481980
0.360202840 0.787559250 0.424627370
0.510629960 0.682434330 0.311481300
0.596705410 0.686135040 0.538236340
0.332387330 0.742687000 0.478508760
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)
0.46942538 0.22402884 0.48249380
0.53786400 0.46851986 0.40406670
0.33328587 0.36226443 0.66614477
0.36549687 0.59399464 0.55676297
0.33222950 0.22959185 0.57057576
0.59459895 0.32106845 0.44101396
0.29417973 0.51831398 0.68336973
0.49734493 0.62135319 0.44860795
0.32948120 0.11324511 0.65994969
0.21547469 0.23476951 0.48030426
0.66096837 0.25441258 0.32716680
0.69103113 0.33330813 0.55238477
0.14442641 0.53164537 0.68988108
0.34435356 0.56718640 0.81548198
0.36020284 0.78755925 0.42462737
0.51062996 0.68243433 0.31148130
0.59670541 0.68613504 0.53823634
0.33238733 0.74268700 0.47850876
position of ions in cartesian coordinates (Angst):
4.69425380 2.24028840 4.82493800
5.37864000 4.68519860 4.04066700
3.33285870 3.62264430 6.66144770
3.65496870 5.93994640 5.56762970
3.32229500 2.29591850 5.70575760
5.94598950 3.21068450 4.41013960
2.94179730 5.18313980 6.83369730
4.97344930 6.21353190 4.48607950
3.29481200 1.13245110 6.59949690
2.15474690 2.34769510 4.80304260
6.60968370 2.54412580 3.27166800
6.91031130 3.33308130 5.52384770
1.44426410 5.31645370 6.89881080
3.44353560 5.67186400 8.15481980
3.60202840 7.87559250 4.24627370
5.10629960 6.82434330 3.11481300
5.96705410 6.86135040 5.38236340
3.32387330 7.42687000 4.78508760
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
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 : 632
total energy-change (2. order) : 0.3772756E+03 (-0.1432703E+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 = 1171.13743881
-Hartree energ DENC = -2958.03634687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75900678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00462904
eigenvalues EBANDS = -269.30464757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.27564011 eV
energy without entropy = 377.28026915 energy(sigma->0) = 377.27718312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3724799E+03 (-0.3592033E+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 = 1171.13743881
-Hartree energ DENC = -2958.03634687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75900678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00417316
eigenvalues EBANDS = -641.79336819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.79572168 eV
energy without entropy = 4.79154853 energy(sigma->0) = 4.79433063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1004728E+03 (-0.1001403E+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 = 1171.13743881
-Hartree energ DENC = -2958.03634687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75900678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01746981
eigenvalues EBANDS = -742.27943007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67704354 eV
energy without entropy = -95.69451335 energy(sigma->0) = -95.68286681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4427740E+01 (-0.4416595E+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 = 1171.13743881
-Hartree energ DENC = -2958.03634687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75900678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02076181
eigenvalues EBANDS = -746.71046216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10478363 eV
energy without entropy = -100.12554544 energy(sigma->0) = -100.11170423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8565841E-01 (-0.8563051E-01)
number of electron 49.9999892 magnetization
augmentation part 2.7124293 magnetization
Broyden mixing:
rms(total) = 0.22888E+01 rms(broyden)= 0.22880E+01
rms(prec ) = 0.27931E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -2958.03634687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75900678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02038084
eigenvalues EBANDS = -746.79573960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19044204 eV
energy without entropy = -100.21082288 energy(sigma->0) = -100.19723566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8768780E+01 (-0.3064868E+01)
number of electron 49.9999909 magnetization
augmentation part 2.1480149 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
1.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3061.48533381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.51523264
PAW double counting = 3172.59149470 -3110.99803343
entropy T*S EENTRO = 0.03018749
eigenvalues EBANDS = -639.84779990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42166231 eV
energy without entropy = -91.45184980 energy(sigma->0) = -91.43172480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8877732E+00 (-0.1742503E+00)
number of electron 49.9999911 magnetization
augmentation part 2.0580158 magnetization
Broyden mixing:
rms(total) = 0.48165E+00 rms(broyden)= 0.48157E+00
rms(prec ) = 0.58689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.1056 1.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3089.58521616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.70846272
PAW double counting = 4915.96211798 -4854.51143024
entropy T*S EENTRO = 0.03571455
eigenvalues EBANDS = -612.91612801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53388914 eV
energy without entropy = -90.56960369 energy(sigma->0) = -90.54579399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3871778E+00 (-0.5196487E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0743775 magnetization
Broyden mixing:
rms(total) = 0.16880E+00 rms(broyden)= 0.16878E+00
rms(prec ) = 0.23043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.1636 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3106.33149549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99631949
PAW double counting = 5690.41497995 -5628.97703594
entropy T*S EENTRO = 0.03241911
eigenvalues EBANDS = -597.05448848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14671135 eV
energy without entropy = -90.17913046 energy(sigma->0) = -90.15751772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9063909E-01 (-0.1367261E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0782001 magnetization
Broyden mixing:
rms(total) = 0.46550E-01 rms(broyden)= 0.46521E-01
rms(prec ) = 0.90576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
2.2854 1.1036 1.1036 1.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3122.38799915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96653397
PAW double counting = 5991.45259349 -5930.06351776
entropy T*S EENTRO = 0.02981246
eigenvalues EBANDS = -581.82608529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05607226 eV
energy without entropy = -90.08588473 energy(sigma->0) = -90.06600975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9174895E-02 (-0.2236184E-02)
number of electron 49.9999910 magnetization
augmentation part 2.0722107 magnetization
Broyden mixing:
rms(total) = 0.29525E-01 rms(broyden)= 0.29518E-01
rms(prec ) = 0.61880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.2035 2.2035 0.9597 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3128.90009071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22615227
PAW double counting = 6004.21867543 -5942.83985192
entropy T*S EENTRO = 0.03244321
eigenvalues EBANDS = -575.55681567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04689737 eV
energy without entropy = -90.07934058 energy(sigma->0) = -90.05771177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2561596E-02 (-0.1947033E-02)
number of electron 49.9999910 magnetization
augmentation part 2.0743706 magnetization
Broyden mixing:
rms(total) = 0.23553E-01 rms(broyden)= 0.23520E-01
rms(prec ) = 0.43223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
2.2386 2.2386 1.0305 1.0305 1.0024 1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3133.68620370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31818354
PAW double counting = 5956.39211139 -5894.98495492
entropy T*S EENTRO = 0.03455524
eigenvalues EBANDS = -570.89574051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04945896 eV
energy without entropy = -90.08401420 energy(sigma->0) = -90.06097738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.5450165E-03 (-0.3967617E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0706127 magnetization
Broyden mixing:
rms(total) = 0.12977E-01 rms(broyden)= 0.12960E-01
rms(prec ) = 0.29641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.5746 2.5746 1.1556 1.1556 0.9348 0.9615 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3135.37302028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.37392977
PAW double counting = 5961.70227948 -5900.29780655
entropy T*S EENTRO = 0.03351367
eigenvalues EBANDS = -569.26149008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05000398 eV
energy without entropy = -90.08351765 energy(sigma->0) = -90.06117520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3610431E-02 (-0.4014043E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0746904 magnetization
Broyden mixing:
rms(total) = 0.11397E-01 rms(broyden)= 0.11392E-01
rms(prec ) = 0.20393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
3.1174 2.5217 1.8326 1.1135 1.1135 0.8973 0.9005 0.9005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3136.97473892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.36715321
PAW double counting = 5928.33991410 -5866.91289761
entropy T*S EENTRO = 0.03372267
eigenvalues EBANDS = -567.67935787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05361441 eV
energy without entropy = -90.08733708 energy(sigma->0) = -90.06485530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3353634E-02 (-0.1108072E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0738542 magnetization
Broyden mixing:
rms(total) = 0.73996E-02 rms(broyden)= 0.73965E-02
rms(prec ) = 0.12382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
4.2247 2.5456 2.1191 1.1266 1.1266 0.9081 1.0034 0.9639 0.9639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3138.87112769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40821482
PAW double counting = 5934.86035123 -5873.43270975
entropy T*S EENTRO = 0.03347183
eigenvalues EBANDS = -565.82775849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05696805 eV
energy without entropy = -90.09043987 energy(sigma->0) = -90.06812532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3305959E-02 (-0.1004292E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0715812 magnetization
Broyden mixing:
rms(total) = 0.40724E-02 rms(broyden)= 0.40684E-02
rms(prec ) = 0.66740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
4.9783 2.6517 2.1864 1.4199 0.9762 0.9762 1.0888 1.0888 0.9615 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.78408073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.42227434
PAW double counting = 5944.08624833 -5882.66415991
entropy T*S EENTRO = 0.03386656
eigenvalues EBANDS = -564.92701261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06027400 eV
energy without entropy = -90.09414057 energy(sigma->0) = -90.07156286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2112060E-02 (-0.4623822E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0723972 magnetization
Broyden mixing:
rms(total) = 0.28362E-02 rms(broyden)= 0.28342E-02
rms(prec ) = 0.41949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
5.8560 2.6235 2.6235 1.7047 1.0009 1.0009 1.0263 1.0263 0.9812 0.9812
0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.80793089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40980627
PAW double counting = 5942.25902633 -5880.83513726
entropy T*S EENTRO = 0.03384605
eigenvalues EBANDS = -564.89458658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06238606 eV
energy without entropy = -90.09623212 energy(sigma->0) = -90.07366808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1102872E-02 (-0.9495983E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0727208 magnetization
Broyden mixing:
rms(total) = 0.19995E-02 rms(broyden)= 0.19992E-02
rms(prec ) = 0.28720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
6.4420 2.8884 2.3379 1.9448 1.1299 1.1299 0.9329 0.9329 1.1538 1.1538
0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.85918707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40836484
PAW double counting = 5943.36150818 -5881.93796802
entropy T*S EENTRO = 0.03383560
eigenvalues EBANDS = -564.84263247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06348894 eV
energy without entropy = -90.09732454 energy(sigma->0) = -90.07476747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4974791E-03 (-0.6787813E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0728923 magnetization
Broyden mixing:
rms(total) = 0.72535E-03 rms(broyden)= 0.72385E-03
rms(prec ) = 0.12222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
6.9647 3.3384 2.6505 1.8794 1.8794 1.0478 1.0478 1.0819 1.0819 0.9332
0.9332 0.9611 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.80640305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40412703
PAW double counting = 5941.81683689 -5880.39260500
entropy T*S EENTRO = 0.03380838
eigenvalues EBANDS = -564.89234067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06398642 eV
energy without entropy = -90.09779479 energy(sigma->0) = -90.07525588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3106251E-03 (-0.5083500E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0725517 magnetization
Broyden mixing:
rms(total) = 0.13011E-02 rms(broyden)= 0.13002E-02
rms(prec ) = 0.16956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
7.4444 3.6389 2.5585 2.2330 1.1086 1.1086 1.3560 0.9132 0.9132 1.0673
1.0673 1.1043 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.82717752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40603302
PAW double counting = 5943.52453357 -5882.10099390
entropy T*S EENTRO = 0.03376114
eigenvalues EBANDS = -564.87304337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06429704 eV
energy without entropy = -90.09805818 energy(sigma->0) = -90.07555075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5349444E-04 (-0.6176207E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0727026 magnetization
Broyden mixing:
rms(total) = 0.72261E-03 rms(broyden)= 0.72246E-03
rms(prec ) = 0.93170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
7.5857 4.1226 2.5615 2.3131 1.4509 1.2574 1.2574 1.1863 1.1863 0.9521
0.9521 1.0011 1.0011 0.9209 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.78872937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40378116
PAW double counting = 5942.81938374 -5881.39553142
entropy T*S EENTRO = 0.03378595
eigenvalues EBANDS = -564.90963061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06435054 eV
energy without entropy = -90.09813649 energy(sigma->0) = -90.07561252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 518
total energy-change (2. order) :-0.6353043E-04 (-0.2226425E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0727519 magnetization
Broyden mixing:
rms(total) = 0.43414E-03 rms(broyden)= 0.43280E-03
rms(prec ) = 0.55371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
7.6517 4.5231 2.6038 2.4807 1.8334 1.1545 1.1545 1.2393 1.2393 0.9376
0.9376 1.0678 1.0678 0.8905 0.8905 0.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.78713568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40382221
PAW double counting = 5942.92316503 -5881.49943481
entropy T*S EENTRO = 0.03380762
eigenvalues EBANDS = -564.91122845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06441407 eV
energy without entropy = -90.09822169 energy(sigma->0) = -90.07568327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1466093E-04 (-0.2012396E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0727286 magnetization
Broyden mixing:
rms(total) = 0.37081E-03 rms(broyden)= 0.37078E-03
rms(prec ) = 0.47209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
7.8149 4.7035 2.7090 2.5701 1.9561 1.1573 1.1573 1.2942 0.9915 0.9915
1.0417 1.0417 0.9596 0.9596 0.9143 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.79258792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40413694
PAW double counting = 5942.81730818 -5881.39359665
entropy T*S EENTRO = 0.03381089
eigenvalues EBANDS = -564.90609017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06442873 eV
energy without entropy = -90.09823961 energy(sigma->0) = -90.07569902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1224258E-04 (-0.1607201E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0726964 magnetization
Broyden mixing:
rms(total) = 0.15618E-03 rms(broyden)= 0.15602E-03
rms(prec ) = 0.20258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
7.9400 4.9696 2.9355 2.6593 2.0840 1.3550 1.3550 1.5178 1.1035 1.1035
0.9566 0.9566 1.0836 1.0836 0.9866 0.8894 0.8894 0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.79267239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40423770
PAW double counting = 5942.76052014 -5881.33681903
entropy T*S EENTRO = 0.03380662
eigenvalues EBANDS = -564.90610402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06444097 eV
energy without entropy = -90.09824759 energy(sigma->0) = -90.07570984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5801202E-05 (-0.1691283E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0726964 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.13743881
-Hartree energ DENC = -3139.79202088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40423298
PAW double counting = 5942.67173382 -5881.24798113
entropy T*S EENTRO = 0.03379962
eigenvalues EBANDS = -564.90680119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06444677 eV
energy without entropy = -90.09824639 energy(sigma->0) = -90.07571331
--------------------------------------------------------------------------------------------------------
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 -79.6152 2 -79.6677 3 -79.5384 4 -79.5228 5 -92.9571
6 -92.9975 7 -93.0226 8 -93.5362 9 -39.6065 10 -39.6702
11 -39.6707 12 -39.6444 13 -39.5188 14 -39.4987 15 -40.7933
16 -39.8255 17 -39.7697 18 -41.3332
E-fermi : -5.7069 XC(G=0): -2.5653 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3167 2.00000
2 -23.7648 2.00000
3 -23.6895 2.00000
4 -23.0886 2.00000
5 -14.3862 2.00000
6 -13.1406 2.00000
7 -13.0443 2.00000
8 -11.3075 2.00000
9 -10.6906 2.00000
10 -10.1144 2.00000
11 -9.5801 2.00000
12 -9.2382 2.00000
13 -9.2063 2.00000
14 -8.9897 2.00000
15 -8.4297 2.00000
16 -8.3794 2.00000
17 -8.0367 2.00000
18 -7.4548 2.00000
19 -7.3738 2.00000
20 -7.0282 2.00000
21 -6.8711 2.00000
22 -6.4415 2.00000
23 -6.0662 2.02916
24 -5.9537 2.07089
25 -5.8394 1.89213
26 -0.0680 0.00000
27 0.2212 0.00000
28 0.5083 0.00000
29 0.6759 0.00000
30 0.7353 0.00000
31 1.2841 0.00000
32 1.4063 0.00000
33 1.5572 0.00000
34 1.6275 0.00000
35 1.6794 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7653 2.00000
3 -23.6900 2.00000
4 -23.0892 2.00000
5 -14.3864 2.00000
6 -13.1409 2.00000
7 -13.0446 2.00000
8 -11.3081 2.00000
9 -10.6908 2.00000
10 -10.1139 2.00000
11 -9.5812 2.00000
12 -9.2392 2.00000
13 -9.2068 2.00000
14 -8.9896 2.00000
15 -8.4297 2.00000
16 -8.3804 2.00000
17 -8.0371 2.00000
18 -7.4556 2.00000
19 -7.3749 2.00000
20 -7.0299 2.00000
21 -6.8722 2.00000
22 -6.4420 2.00000
23 -6.0650 2.02962
24 -5.9524 2.07091
25 -5.8459 1.91594
26 0.0401 0.00000
27 0.2822 0.00000
28 0.5133 0.00000
29 0.6433 0.00000
30 0.7046 0.00000
31 1.0286 0.00000
32 1.3581 0.00000
33 1.5080 0.00000
34 1.5712 0.00000
35 1.7487 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3170 2.00000
2 -23.7653 2.00000
3 -23.6903 2.00000
4 -23.0890 2.00000
5 -14.3851 2.00000
6 -13.1445 2.00000
7 -13.0448 2.00000
8 -11.3006 2.00000
9 -10.6875 2.00000
10 -10.1229 2.00000
11 -9.5872 2.00000
12 -9.2451 2.00000
13 -9.2051 2.00000
14 -8.9907 2.00000
15 -8.4284 2.00000
16 -8.3622 2.00000
17 -8.0464 2.00000
18 -7.4425 2.00000
19 -7.3745 2.00000
20 -7.0305 2.00000
21 -6.8694 2.00000
22 -6.4487 2.00000
23 -6.0697 2.02780
24 -5.9659 2.06954
25 -5.8364 1.88026
26 0.0343 0.00000
27 0.3116 0.00000
28 0.4251 0.00000
29 0.6009 0.00000
30 0.9808 0.00000
31 1.2039 0.00000
32 1.2810 0.00000
33 1.3592 0.00000
34 1.5468 0.00000
35 1.7233 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3170 2.00000
2 -23.7653 2.00000
3 -23.6901 2.00000
4 -23.0890 2.00000
5 -14.3864 2.00000
6 -13.1409 2.00000
7 -13.0445 2.00000
8 -11.3080 2.00000
9 -10.6910 2.00000
10 -10.1147 2.00000
11 -9.5804 2.00000
12 -9.2387 2.00000
13 -9.2076 2.00000
14 -8.9900 2.00000
15 -8.4294 2.00000
16 -8.3795 2.00000
17 -8.0381 2.00000
18 -7.4556 2.00000
19 -7.3748 2.00000
20 -7.0291 2.00000
21 -6.8701 2.00000
22 -6.4425 2.00000
23 -6.0680 2.02845
24 -5.9538 2.07089
25 -5.8420 1.90178
26 0.0520 0.00000
27 0.2357 0.00000
28 0.4767 0.00000
29 0.6473 0.00000
30 0.8117 0.00000
31 0.8961 0.00000
32 1.4095 0.00000
33 1.5410 0.00000
34 1.6815 0.00000
35 1.7887 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3170 2.00000
2 -23.7652 2.00000
3 -23.6901 2.00000
4 -23.0890 2.00000
5 -14.3851 2.00000
6 -13.1447 2.00000
7 -13.0448 2.00000
8 -11.3006 2.00000
9 -10.6869 2.00000
10 -10.1221 2.00000
11 -9.5880 2.00000
12 -9.2455 2.00000
13 -9.2053 2.00000
14 -8.9902 2.00000
15 -8.4280 2.00000
16 -8.3625 2.00000
17 -8.0463 2.00000
18 -7.4425 2.00000
19 -7.3747 2.00000
20 -7.0313 2.00000
21 -6.8699 2.00000
22 -6.4481 2.00000
23 -6.0683 2.02835
24 -5.9632 2.07001
25 -5.8421 1.90233
26 0.1518 0.00000
27 0.3342 0.00000
28 0.5108 0.00000
29 0.6657 0.00000
30 0.8412 0.00000
31 0.9355 0.00000
32 1.2886 0.00000
33 1.3995 0.00000
34 1.4699 0.00000
35 1.6085 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3169 2.00000
2 -23.7653 2.00000
3 -23.6902 2.00000
4 -23.0890 2.00000
5 -14.3852 2.00000
6 -13.1446 2.00000
7 -13.0447 2.00000
8 -11.3006 2.00000
9 -10.6872 2.00000
10 -10.1230 2.00000
11 -9.5871 2.00000
12 -9.2450 2.00000
13 -9.2062 2.00000
14 -8.9907 2.00000
15 -8.4274 2.00000
16 -8.3618 2.00000
17 -8.0472 2.00000
18 -7.4425 2.00000
19 -7.3746 2.00000
20 -7.0305 2.00000
21 -6.8678 2.00000
22 -6.4486 2.00000
23 -6.0707 2.02743
24 -5.9652 2.06967
25 -5.8382 1.88734
26 0.1352 0.00000
27 0.2620 0.00000
28 0.5480 0.00000
29 0.6213 0.00000
30 0.9366 0.00000
31 0.9826 0.00000
32 1.2091 0.00000
33 1.4141 0.00000
34 1.5235 0.00000
35 1.6373 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7653 2.00000
3 -23.6901 2.00000
4 -23.0890 2.00000
5 -14.3864 2.00000
6 -13.1409 2.00000
7 -13.0446 2.00000
8 -11.3081 2.00000
9 -10.6904 2.00000
10 -10.1138 2.00000
11 -9.5811 2.00000
12 -9.2392 2.00000
13 -9.2079 2.00000
14 -8.9895 2.00000
15 -8.4288 2.00000
16 -8.3800 2.00000
17 -8.0381 2.00000
18 -7.4556 2.00000
19 -7.3750 2.00000
20 -7.0296 2.00000
21 -6.8707 2.00000
22 -6.4421 2.00000
23 -6.0659 2.02927
24 -5.9515 2.07091
25 -5.8477 1.92245
26 0.0624 0.00000
27 0.3281 0.00000
28 0.5762 0.00000
29 0.6280 0.00000
30 0.8102 0.00000
31 0.9933 0.00000
32 1.2696 0.00000
33 1.4091 0.00000
34 1.5509 0.00000
35 1.6240 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3166 2.00000
2 -23.7649 2.00000
3 -23.6898 2.00000
4 -23.0886 2.00000
5 -14.3850 2.00000
6 -13.1444 2.00000
7 -13.0446 2.00000
8 -11.3001 2.00000
9 -10.6865 2.00000
10 -10.1218 2.00000
11 -9.5875 2.00000
12 -9.2451 2.00000
13 -9.2062 2.00000
14 -8.9898 2.00000
15 -8.4267 2.00000
16 -8.3619 2.00000
17 -8.0467 2.00000
18 -7.4418 2.00000
19 -7.3743 2.00000
20 -7.0304 2.00000
21 -6.8679 2.00000
22 -6.4478 2.00000
23 -6.0688 2.02815
24 -5.9617 2.07022
25 -5.8432 1.90650
26 0.1523 0.00000
27 0.3709 0.00000
28 0.5896 0.00000
29 0.6476 0.00000
30 0.9225 0.00000
31 1.0472 0.00000
32 1.2424 0.00000
33 1.2596 0.00000
34 1.4516 0.00000
35 1.6103 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
13.666 -16.743 -0.048 -0.023 0.007 0.061 0.029 -0.009
-16.743 20.544 0.061 0.029 -0.009 -0.077 -0.037 0.011
-0.048 0.061 -10.237 0.012 -0.040 12.643 -0.016 0.053
-0.023 0.029 0.012 -10.235 0.059 -0.016 12.640 -0.079
0.007 -0.009 -0.040 0.059 -10.326 0.053 -0.079 12.762
0.061 -0.077 12.643 -0.016 0.053 -15.533 0.022 -0.071
0.029 -0.037 -0.016 12.640 -0.079 0.022 -15.529 0.107
-0.009 0.011 0.053 -0.079 12.762 -0.071 0.107 -15.693
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.172 0.080 -0.025 0.069 0.032 -0.010
0.580 0.143 0.156 0.073 -0.021 0.032 0.015 -0.004
0.172 0.156 2.291 -0.024 0.078 0.291 -0.016 0.054
0.080 0.073 -0.024 2.298 -0.126 -0.016 0.289 -0.082
-0.025 -0.021 0.078 -0.126 2.461 0.054 -0.082 0.410
0.069 0.032 0.291 -0.016 0.054 0.042 -0.005 0.015
0.032 0.015 -0.016 0.289 -0.082 -0.005 0.042 -0.023
-0.010 -0.004 0.054 -0.082 0.410 0.015 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 21.46364 1313.60743 -163.93578 -70.44010 -48.95025 -747.84560
Hartree 758.48369 1736.46027 644.85175 -52.15648 -36.19737 -491.11504
E(xc) -205.04808 -204.30046 -205.28109 -0.15604 -0.20098 -0.62970
Local -1360.00952 -3606.64025 -1069.59633 121.33481 82.50684 1217.85833
n-local 13.20142 13.58644 16.00297 1.00049 1.44619 -0.81757
augment 7.83298 7.13754 7.79148 -0.10755 -0.18083 0.78361
Kinetic 753.74523 736.61579 759.14429 -1.23309 0.25265 23.85492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7975842 3.9998249 -3.4896497 -1.7579656 -1.3237542 2.0889433
in kB -4.4822260 6.4084288 -5.5910376 -2.8165726 -2.1208890 3.3468576
external PRESSURE = -1.2216116 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
-----------------------------------------------------------------------------------------------
-.412E+02 0.207E+03 0.719E+02 0.440E+02 -.227E+03 -.813E+02 -.267E+01 0.195E+02 0.924E+01 -.781E-04 -.324E-03 0.849E-04
-.101E+03 -.386E+02 0.172E+03 0.970E+02 0.395E+02 -.188E+03 0.414E+01 -.803E+00 0.166E+02 -.626E-05 0.810E-04 -.170E-03
0.628E+02 0.729E+02 -.187E+03 -.544E+02 -.787E+02 0.202E+03 -.846E+01 0.509E+01 -.147E+02 -.191E-03 0.389E-04 -.116E-03
0.829E+02 -.151E+03 -.147E+02 -.888E+02 0.159E+03 0.882E+01 0.641E+01 -.840E+01 0.525E+01 -.687E-04 0.208E-03 0.740E-04
0.124E+03 0.146E+03 -.121E+02 -.127E+03 -.148E+03 0.125E+02 0.212E+01 0.200E+01 -.123E+00 -.122E-03 -.509E-03 -.257E-03
-.179E+03 0.705E+02 0.442E+02 0.182E+03 -.713E+02 -.435E+02 -.296E+01 0.443E+00 -.575E+00 0.261E-04 0.271E-03 -.145E-03
0.117E+03 -.865E+02 -.148E+03 -.118E+03 0.858E+02 0.151E+03 0.104E+01 0.980E+00 -.254E+01 -.108E-03 0.619E-03 -.204E-04
-.663E+02 -.160E+03 0.630E+02 0.749E+02 0.160E+03 -.642E+02 -.874E+01 -.834E+00 0.204E+01 -.250E-04 -.223E-03 0.173E-04
0.112E+02 0.428E+02 -.299E+02 -.113E+02 -.457E+02 0.321E+02 0.487E-01 0.259E+01 -.204E+01 -.970E-05 -.328E-04 -.233E-04
0.472E+02 0.153E+02 0.269E+02 -.499E+02 -.153E+02 -.291E+02 0.255E+01 -.113E+00 0.197E+01 -.104E-04 -.211E-04 0.793E-05
-.336E+02 0.242E+02 0.382E+02 0.351E+02 -.256E+02 -.410E+02 -.147E+01 0.151E+01 0.247E+01 0.304E-04 -.241E-04 -.328E-04
-.475E+02 0.575E+01 -.285E+02 0.497E+02 -.547E+01 0.312E+02 -.210E+01 -.255E+00 -.240E+01 0.451E-04 0.260E-05 0.236E-04
0.507E+02 -.116E+02 -.149E+02 -.535E+02 0.120E+02 0.148E+02 0.305E+01 -.233E+00 -.227E+00 -.191E-04 0.298E-05 0.222E-04
-.387E+01 -.206E+02 -.498E+02 0.506E+01 0.217E+02 0.524E+02 -.100E+01 -.100E+01 -.279E+01 -.556E-05 0.227E-04 0.150E-04
0.686E+01 -.399E+02 0.289E+02 -.537E+01 0.440E+02 -.330E+02 -.158E+01 -.316E+01 0.357E+01 0.983E-06 0.137E-04 0.385E-04
-.101E+02 -.296E+02 0.448E+02 0.994E+01 0.309E+02 -.472E+02 -.439E+00 -.115E+01 0.282E+01 0.278E-04 0.120E-04 -.272E-04
-.406E+02 -.325E+02 -.201E+02 0.428E+02 0.339E+02 0.220E+02 -.211E+01 -.137E+01 -.193E+01 0.454E-05 0.175E-04 0.106E-04
0.303E+02 -.325E+02 0.199E+01 -.329E+02 0.303E+02 0.167E+01 0.223E+01 0.286E+01 -.372E+01 0.891E-05 -.337E-05 0.420E-04
-----------------------------------------------------------------------------------------------
0.997E+01 -.176E+02 -.130E+02 -.639E-13 0.206E-12 0.731E-13 -.996E+01 0.176E+02 0.130E+02 -.500E-03 0.152E-03 -.456E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69425 2.24029 4.82494 0.126918 -0.258993 -0.124109
5.37864 4.68520 4.04067 0.284178 0.051079 -0.224314
3.33286 3.62264 6.66145 -0.033231 -0.714471 0.372657
3.65497 5.93995 5.56763 0.542949 0.041686 -0.590904
3.32229 2.29592 5.70576 -0.081611 0.091822 0.279798
5.94599 3.21068 4.41014 0.100722 -0.375810 0.093284
2.94180 5.18314 6.83370 -0.081221 0.239923 0.196876
4.97345 6.21353 4.48608 -0.162472 -0.752910 0.848933
3.29481 1.13245 6.59950 -0.033769 -0.349697 0.106872
2.15475 2.34770 4.80304 -0.177449 -0.028385 -0.180765
6.60968 2.54413 3.27167 0.021522 0.099942 -0.265049
6.91031 3.33308 5.52385 0.117935 0.023308 0.264313
1.44426 5.31645 6.89881 0.236200 0.132913 -0.396975
3.44354 5.67186 8.15482 0.187242 0.031297 -0.203129
3.60203 7.87559 4.24627 -0.097912 0.884049 -0.464900
5.10630 6.82434 3.11481 -0.631722 0.096256 0.379206
5.96705 6.86135 5.38236 0.063448 0.076415 -0.039596
3.32387 7.42687 4.78509 -0.381726 0.711575 -0.052198
-----------------------------------------------------------------------------------
total drift: 0.007986 0.007454 -0.009691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0644467704 eV
energy without entropy= -90.0982463940 energy(sigma->0) = -90.07571331
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.979 0.006 4.223
2 1.236 2.986 0.005 4.227
3 1.235 2.994 0.005 4.234
4 1.234 2.967 0.004 4.206
5 0.676 0.976 0.319 1.971
6 0.674 0.977 0.321 1.972
7 0.669 0.962 0.319 1.951
8 0.666 0.905 0.280 1.851
9 0.155 0.001 0.000 0.156
10 0.154 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.152
15 0.164 0.001 0.000 0.165
16 0.149 0.001 0.000 0.149
17 0.152 0.001 0.000 0.153
18 0.153 0.002 0.000 0.155
--------------------------------------------------
tot 9.16 15.76 1.26 26.18
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 164.109
User time (sec): 163.213
System time (sec): 0.896
Elapsed time (sec): 164.303
Maximum memory used (kb): 897296.
Average memory used (kb): N/A
Minor page faults: 159918
Major page faults: 0
Voluntary context switches: 6463