./iterations/neb0_image05_iter300_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 10:30:06
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 0.467 0.287 0.494- 6 1.63 5 1.64
2 0.618 0.505 0.529- 6 1.64 8 1.66
3 0.240 0.367 0.617- 7 1.64 5 1.64
4 0.193 0.615 0.513- 18 0.96 7 1.65
5 0.325 0.238 0.561- 10 1.48 9 1.50 3 1.64 1 1.64
6 0.616 0.349 0.476- 12 1.50 11 1.51 1 1.63 2 1.64
7 0.227 0.527 0.648- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.580 0.654 0.468- 15 1.49 17 1.49 16 1.51 2 1.66
9 0.350 0.138 0.670- 5 1.50
10 0.244 0.181 0.451- 5 1.48
11 0.649 0.348 0.330- 6 1.51
12 0.716 0.272 0.557- 6 1.50
13 0.116 0.558 0.744- 7 1.50
14 0.361 0.565 0.701- 7 1.49
15 0.553 0.743 0.583- 8 1.49
16 0.457 0.647 0.381- 8 1.51
17 0.693 0.703 0.384- 8 1.49
18 0.206 0.577 0.426- 4 0.96
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)
0.466847000 0.286597810 0.494353300
0.617798540 0.504602100 0.528959820
0.240085840 0.366511830 0.617321330
0.192561200 0.615027740 0.512716100
0.324772370 0.237773140 0.560727220
0.616410080 0.349456410 0.476437490
0.226900510 0.527176960 0.647647830
0.580304740 0.653936910 0.467796810
0.350273210 0.138123850 0.669812190
0.244264050 0.180603360 0.450987870
0.649427810 0.348393750 0.329564490
0.716034220 0.272023890 0.556681520
0.115795890 0.557517480 0.743621920
0.360634040 0.564913220 0.700755270
0.552512580 0.743236610 0.583191330
0.456788840 0.647326720 0.381443640
0.692870420 0.702713110 0.383511190
0.205804740 0.576583270 0.425528950
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)
0.46684700 0.28659781 0.49435330
0.61779854 0.50460210 0.52895982
0.24008584 0.36651183 0.61732133
0.19256120 0.61502774 0.51271610
0.32477237 0.23777314 0.56072722
0.61641008 0.34945641 0.47643749
0.22690051 0.52717696 0.64764783
0.58030474 0.65393691 0.46779681
0.35027321 0.13812385 0.66981219
0.24426405 0.18060336 0.45098787
0.64942781 0.34839375 0.32956449
0.71603422 0.27202389 0.55668152
0.11579589 0.55751748 0.74362192
0.36063404 0.56491322 0.70075527
0.55251258 0.74323661 0.58319133
0.45678884 0.64732672 0.38144364
0.69287042 0.70271311 0.38351119
0.20580474 0.57658327 0.42552895
position of ions in cartesian coordinates (Angst):
4.66847000 2.86597810 4.94353300
6.17798540 5.04602100 5.28959820
2.40085840 3.66511830 6.17321330
1.92561200 6.15027740 5.12716100
3.24772370 2.37773140 5.60727220
6.16410080 3.49456410 4.76437490
2.26900510 5.27176960 6.47647830
5.80304740 6.53936910 4.67796810
3.50273210 1.38123850 6.69812190
2.44264050 1.80603360 4.50987870
6.49427810 3.48393750 3.29564490
7.16034220 2.72023890 5.56681520
1.15795890 5.57517480 7.43621920
3.60634040 5.64913220 7.00755270
5.52512580 7.43236610 5.83191330
4.56788840 6.47326720 3.81443640
6.92870420 7.02713110 3.83511190
2.05804740 5.76583270 4.25528950
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4066 (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) : 0.3684116E+03 (-0.1431302E+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 = 910.78078974
-Hartree energ DENC = -2704.75930795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91366509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02293481
eigenvalues EBANDS = -270.22542756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.41160251 eV
energy without entropy = 368.43453731 energy(sigma->0) = 368.41924744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3642595E+03 (-0.3508916E+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 = 910.78078974
-Hartree energ DENC = -2704.75930795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91366509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00289698
eigenvalues EBANDS = -634.51072437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.15213749 eV
energy without entropy = 4.14924051 energy(sigma->0) = 4.15117183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9949137E+02 (-0.9914930E+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 = 910.78078974
-Hartree energ DENC = -2704.75930795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91366509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02534144
eigenvalues EBANDS = -734.02453617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.33922986 eV
energy without entropy = -95.36457129 energy(sigma->0) = -95.34767700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4780791E+01 (-0.4768611E+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 = 910.78078974
-Hartree energ DENC = -2704.75930795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91366509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02701890
eigenvalues EBANDS = -738.80700445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12002067 eV
energy without entropy = -100.14703957 energy(sigma->0) = -100.12902697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9514724E-01 (-0.9510363E-01)
number of electron 49.9999924 magnetization
augmentation part 2.6789079 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2704.75930795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91366509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692328
eigenvalues EBANDS = -738.90205607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21516790 eV
energy without entropy = -100.24209119 energy(sigma->0) = -100.22414233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8663221E+01 (-0.3120756E+01)
number of electron 49.9999935 magnetization
augmentation part 2.1147960 magnetization
Broyden mixing:
rms(total) = 0.11735E+01 rms(broyden)= 0.11732E+01
rms(prec ) = 0.13069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2807.98253220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67463758
PAW double counting = 3106.10186987 -3044.52144311
entropy T*S EENTRO = 0.02198627
eigenvalues EBANDS = -632.26240654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55194720 eV
energy without entropy = -91.57393347 energy(sigma->0) = -91.55927595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8172012E+00 (-0.1802036E+00)
number of electron 49.9999936 magnetization
augmentation part 2.0279297 magnetization
Broyden mixing:
rms(total) = 0.48389E+00 rms(broyden)= 0.48382E+00
rms(prec ) = 0.59131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
1.1359 1.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2833.95859905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73968792
PAW double counting = 4730.64339952 -4669.17483353
entropy T*S EENTRO = 0.02458448
eigenvalues EBANDS = -607.42492622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73474595 eV
energy without entropy = -90.75933043 energy(sigma->0) = -90.74294078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3799410E+00 (-0.5377086E-01)
number of electron 49.9999935 magnetization
augmentation part 2.0504962 magnetization
Broyden mixing:
rms(total) = 0.17418E+00 rms(broyden)= 0.17414E+00
rms(prec ) = 0.23772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.1897 1.0965 1.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2848.96539662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96649910
PAW double counting = 5434.72445113 -5373.26127690
entropy T*S EENTRO = 0.02463895
eigenvalues EBANDS = -593.25966154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35480492 eV
energy without entropy = -90.37944388 energy(sigma->0) = -90.36301791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8831835E-01 (-0.1424973E-01)
number of electron 49.9999935 magnetization
augmentation part 2.0509323 magnetization
Broyden mixing:
rms(total) = 0.56778E-01 rms(broyden)= 0.56677E-01
rms(prec ) = 0.10331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
2.2566 1.1029 1.1029 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2865.04696714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99524042
PAW double counting = 5745.94852376 -5684.54331690
entropy T*S EENTRO = 0.02581655
eigenvalues EBANDS = -578.06172420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26648658 eV
energy without entropy = -90.29230313 energy(sigma->0) = -90.27509209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9664911E-02 (-0.1195570E-02)
number of electron 49.9999935 magnetization
augmentation part 2.0499330 magnetization
Broyden mixing:
rms(total) = 0.32804E-01 rms(broyden)= 0.32780E-01
rms(prec ) = 0.70471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.3102 1.7067 1.0622 1.0622 0.7476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2868.64602786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15428186
PAW double counting = 5766.26569139 -5704.86392336
entropy T*S EENTRO = 0.02443242
eigenvalues EBANDS = -574.60721705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25682167 eV
energy without entropy = -90.28125409 energy(sigma->0) = -90.26496581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9965033E-03 (-0.3148890E-02)
number of electron 49.9999935 magnetization
augmentation part 2.0447851 magnetization
Broyden mixing:
rms(total) = 0.34569E-01 rms(broyden)= 0.34512E-01
rms(prec ) = 0.59318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
2.1929 2.1929 1.0502 1.0502 0.7545 0.7545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2874.70686361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35973237
PAW double counting = 5762.13329452 -5700.72566308
entropy T*S EENTRO = 0.02443992
eigenvalues EBANDS = -568.75869922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25781817 eV
energy without entropy = -90.28225809 energy(sigma->0) = -90.26596481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5445920E-03 (-0.3720371E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0445617 magnetization
Broyden mixing:
rms(total) = 0.14837E-01 rms(broyden)= 0.14773E-01
rms(prec ) = 0.34128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
2.3907 2.3907 1.1158 1.1158 0.9073 0.7977 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2875.96493134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37229688
PAW double counting = 5743.99126298 -5682.57112899
entropy T*S EENTRO = 0.02457104
eigenvalues EBANDS = -567.52637427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25836276 eV
energy without entropy = -90.28293380 energy(sigma->0) = -90.26655311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3697708E-02 (-0.6399290E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0492976 magnetization
Broyden mixing:
rms(total) = 0.11417E-01 rms(broyden)= 0.11405E-01
rms(prec ) = 0.23556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.7435 2.4937 1.0770 1.0770 1.1823 0.9325 0.7488 0.7488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2877.56364761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38443675
PAW double counting = 5727.75813225 -5666.32093268
entropy T*S EENTRO = 0.02429014
eigenvalues EBANDS = -565.96028025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26206047 eV
energy without entropy = -90.28635060 energy(sigma->0) = -90.27015718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2200156E-02 (-0.8870930E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0488397 magnetization
Broyden mixing:
rms(total) = 0.95210E-02 rms(broyden)= 0.95150E-02
rms(prec ) = 0.17246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.6362 2.5053 1.6951 1.0979 1.0979 1.0029 1.0029 0.7511 0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2879.15736446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41684818
PAW double counting = 5722.77710333 -5661.33798201
entropy T*S EENTRO = 0.02441263
eigenvalues EBANDS = -564.40321924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26426063 eV
energy without entropy = -90.28867326 energy(sigma->0) = -90.27239817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3868427E-02 (-0.2282709E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0461448 magnetization
Broyden mixing:
rms(total) = 0.55602E-02 rms(broyden)= 0.55472E-02
rms(prec ) = 0.95396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
4.5592 2.6652 2.1717 1.0375 1.0375 1.1155 1.1155 0.9793 0.7435 0.7435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.67641124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44294016
PAW double counting = 5726.99304071 -5665.55727743
entropy T*S EENTRO = 0.02428779
eigenvalues EBANDS = -562.91064998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26812905 eV
energy without entropy = -90.29241684 energy(sigma->0) = -90.27622498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.2870185E-02 (-0.6689670E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0469108 magnetization
Broyden mixing:
rms(total) = 0.45993E-02 rms(broyden)= 0.45854E-02
rms(prec ) = 0.77157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
5.3777 2.6803 2.3449 1.0257 1.0257 0.7615 0.7615 1.2291 1.0544 1.0544
0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.79097005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43060412
PAW double counting = 5725.02776257 -5663.58913958
entropy T*S EENTRO = 0.02448169
eigenvalues EBANDS = -562.78967892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27099924 eV
energy without entropy = -90.29548093 energy(sigma->0) = -90.27915980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1097229E-02 (-0.1841510E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0473484 magnetization
Broyden mixing:
rms(total) = 0.17571E-02 rms(broyden)= 0.17464E-02
rms(prec ) = 0.31743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
5.7444 2.7268 2.4195 1.5062 1.0139 1.0139 1.0152 1.0152 0.9461 0.9461
0.7572 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.93788218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43198875
PAW double counting = 5726.19051280 -5664.75267954
entropy T*S EENTRO = 0.02434587
eigenvalues EBANDS = -562.64432310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27209647 eV
energy without entropy = -90.29644233 energy(sigma->0) = -90.28021175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9679286E-03 (-0.1607902E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0472314 magnetization
Broyden mixing:
rms(total) = 0.16319E-02 rms(broyden)= 0.16282E-02
rms(prec ) = 0.24220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7656
6.6116 3.0793 2.5680 1.8304 1.3554 0.9986 0.9986 1.0787 1.0787 0.7599
0.7599 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2881.00313633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43108868
PAW double counting = 5726.82538659 -5665.38822571
entropy T*S EENTRO = 0.02431469
eigenvalues EBANDS = -562.57843325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27306439 eV
energy without entropy = -90.29737909 energy(sigma->0) = -90.28116929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4181228E-03 (-0.5567180E-05)
number of electron 49.9999935 magnetization
augmentation part 2.0472635 magnetization
Broyden mixing:
rms(total) = 0.10414E-02 rms(broyden)= 0.10409E-02
rms(prec ) = 0.15234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
7.1511 3.5967 2.5517 2.1730 1.0480 1.0480 1.1650 1.1650 0.7588 0.7588
1.1214 1.1214 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.97438993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42835845
PAW double counting = 5727.18724541 -5665.74973522
entropy T*S EENTRO = 0.02431387
eigenvalues EBANDS = -562.60521604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27348252 eV
energy without entropy = -90.29779639 energy(sigma->0) = -90.28158714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1385501E-03 (-0.2859888E-05)
number of electron 49.9999935 magnetization
augmentation part 2.0473590 magnetization
Broyden mixing:
rms(total) = 0.66545E-03 rms(broyden)= 0.66262E-03
rms(prec ) = 0.90169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8339
7.5135 3.7480 2.4037 2.4037 1.3852 1.3852 1.1947 1.1947 1.0080 1.0080
0.7580 0.7580 0.9505 0.9505 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.94749415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42670330
PAW double counting = 5726.58816101 -5665.15034061
entropy T*S EENTRO = 0.02433772
eigenvalues EBANDS = -562.63092928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27362107 eV
energy without entropy = -90.29795879 energy(sigma->0) = -90.28173364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.6522287E-04 (-0.8512974E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0473522 magnetization
Broyden mixing:
rms(total) = 0.49276E-03 rms(broyden)= 0.49267E-03
rms(prec ) = 0.65398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
7.7009 4.0633 2.5023 2.5023 1.7433 1.2638 1.2638 1.0467 1.0467 1.1352
1.1352 0.7584 0.7584 0.9620 0.9620 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.93519194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42631594
PAW double counting = 5726.63624465 -5665.19850089
entropy T*S EENTRO = 0.02433707
eigenvalues EBANDS = -562.64283207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27368629 eV
energy without entropy = -90.29802337 energy(sigma->0) = -90.28179865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3132051E-04 (-0.5998926E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0472859 magnetization
Broyden mixing:
rms(total) = 0.20159E-03 rms(broyden)= 0.20128E-03
rms(prec ) = 0.29414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
7.8267 4.5491 2.8145 2.4714 1.5909 1.5909 1.7598 1.0261 1.0261 1.1905
1.1905 0.7583 0.7583 0.9965 0.9965 0.8776 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.94294443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42708365
PAW double counting = 5727.04191187 -5665.60430644
entropy T*S EENTRO = 0.02433596
eigenvalues EBANDS = -562.63573917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27371761 eV
energy without entropy = -90.29805357 energy(sigma->0) = -90.28182960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1059617E-04 (-0.4802447E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0472169 magnetization
Broyden mixing:
rms(total) = 0.34429E-03 rms(broyden)= 0.34406E-03
rms(prec ) = 0.43302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
7.9587 4.6949 2.8282 2.4274 1.8530 1.8530 1.2240 1.2240 1.0514 1.0514
0.7583 0.7583 1.1173 1.1173 0.9771 0.9771 0.9872 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.95058916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42760329
PAW double counting = 5727.04009414 -5665.60259440
entropy T*S EENTRO = 0.02433014
eigenvalues EBANDS = -562.62851315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27372821 eV
energy without entropy = -90.29805835 energy(sigma->0) = -90.28183825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1434341E-05 (-0.1190964E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0472169 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.78078974
-Hartree energ DENC = -2880.94639380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42734448
PAW double counting = 5726.86764753 -5665.43012499
entropy T*S EENTRO = 0.02433008
eigenvalues EBANDS = -562.63247388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27372964 eV
energy without entropy = -90.29805972 energy(sigma->0) = -90.28183967
--------------------------------------------------------------------------------------------------------
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 -79.7166 2 -79.5745 3 -79.7287 4 -79.6283 5 -93.1799
6 -93.0732 7 -93.0186 8 -92.7064 9 -39.7170 10 -39.6294
11 -39.4900 12 -39.6105 13 -39.6488 14 -39.5198 15 -39.7060
16 -39.5904 17 -39.6937 18 -44.0986
E-fermi : -5.7384 XC(G=0): -2.6393 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2743 2.00000
2 -24.0222 2.00000
3 -23.6593 2.00000
4 -23.3385 2.00000
5 -14.1190 2.00000
6 -13.3735 2.00000
7 -12.6018 2.00000
8 -11.7734 2.00000
9 -10.4602 2.00000
10 -9.6322 2.00000
11 -9.4825 2.00000
12 -9.1592 2.00000
13 -8.8992 2.00000
14 -8.7455 2.00000
15 -8.4468 2.00000
16 -8.0651 2.00000
17 -7.9830 2.00000
18 -7.5877 2.00000
19 -7.3637 2.00000
20 -6.9549 2.00000
21 -6.7974 2.00000
22 -6.4415 2.00001
23 -6.3007 2.00052
24 -5.9336 2.04483
25 -5.8890 1.95385
26 0.0128 0.00000
27 0.1073 0.00000
28 0.4308 0.00000
29 0.6101 0.00000
30 0.6967 0.00000
31 1.1814 0.00000
32 1.4561 0.00000
33 1.5317 0.00000
34 1.5930 0.00000
35 1.7460 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2748 2.00000
2 -24.0228 2.00000
3 -23.6598 2.00000
4 -23.3390 2.00000
5 -14.1192 2.00000
6 -13.3740 2.00000
7 -12.6020 2.00000
8 -11.7739 2.00000
9 -10.4601 2.00000
10 -9.6306 2.00000
11 -9.4823 2.00000
12 -9.1602 2.00000
13 -8.9061 2.00000
14 -8.7468 2.00000
15 -8.4420 2.00000
16 -8.0649 2.00000
17 -7.9865 2.00000
18 -7.5856 2.00000
19 -7.3637 2.00000
20 -6.9577 2.00000
21 -6.7987 2.00000
22 -6.4410 2.00001
23 -6.3018 2.00050
24 -5.9363 2.04793
25 -5.8900 1.95686
26 0.1079 0.00000
27 0.1847 0.00000
28 0.3833 0.00000
29 0.5579 0.00000
30 0.8821 0.00000
31 1.0433 0.00000
32 1.2103 0.00000
33 1.4623 0.00000
34 1.6251 0.00000
35 1.7915 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2747 2.00000
2 -24.0228 2.00000
3 -23.6599 2.00000
4 -23.3389 2.00000
5 -14.1191 2.00000
6 -13.3740 2.00000
7 -12.6027 2.00000
8 -11.7735 2.00000
9 -10.4569 2.00000
10 -9.6377 2.00000
11 -9.4815 2.00000
12 -9.1593 2.00000
13 -8.8985 2.00000
14 -8.7461 2.00000
15 -8.4520 2.00000
16 -8.0655 2.00000
17 -7.9839 2.00000
18 -7.5885 2.00000
19 -7.3621 2.00000
20 -6.9556 2.00000
21 -6.7968 2.00000
22 -6.4422 2.00001
23 -6.3053 2.00046
24 -5.9302 2.04069
25 -5.8893 1.95485
26 0.0297 0.00000
27 0.2805 0.00000
28 0.5090 0.00000
29 0.5331 0.00000
30 0.7711 0.00000
31 0.9186 0.00000
32 1.3791 0.00000
33 1.4827 0.00000
34 1.5601 0.00000
35 1.6247 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2748 2.00000
2 -24.0227 2.00000
3 -23.6598 2.00000
4 -23.3390 2.00000
5 -14.1192 2.00000
6 -13.3739 2.00000
7 -12.6021 2.00000
8 -11.7738 2.00000
9 -10.4605 2.00000
10 -9.6326 2.00000
11 -9.4830 2.00000
12 -9.1596 2.00000
13 -8.8997 2.00000
14 -8.7461 2.00000
15 -8.4472 2.00000
16 -8.0656 2.00000
17 -7.9834 2.00000
18 -7.5885 2.00000
19 -7.3645 2.00000
20 -6.9558 2.00000
21 -6.7981 2.00000
22 -6.4423 2.00001
23 -6.3014 2.00051
24 -5.9343 2.04575
25 -5.8898 1.95631
26 0.0387 0.00000
27 0.1217 0.00000
28 0.5004 0.00000
29 0.6310 0.00000
30 0.6947 0.00000
31 1.1169 0.00000
32 1.2667 0.00000
33 1.4194 0.00000
34 1.6848 0.00000
35 1.7132 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2747 2.00000
2 -24.0228 2.00000
3 -23.6599 2.00000
4 -23.3389 2.00000
5 -14.1190 2.00000
6 -13.3740 2.00000
7 -12.6026 2.00000
8 -11.7735 2.00000
9 -10.4566 2.00000
10 -9.6356 2.00000
11 -9.4810 2.00000
12 -9.1599 2.00000
13 -8.9048 2.00000
14 -8.7468 2.00000
15 -8.4469 2.00000
16 -8.0647 2.00000
17 -7.9870 2.00000
18 -7.5854 2.00000
19 -7.3614 2.00000
20 -6.9575 2.00000
21 -6.7975 2.00000
22 -6.4412 2.00001
23 -6.3055 2.00046
24 -5.9319 2.04280
25 -5.8894 1.95528
26 0.1312 0.00000
27 0.2333 0.00000
28 0.5893 0.00000
29 0.6465 0.00000
30 0.7394 0.00000
31 1.1231 0.00000
32 1.2222 0.00000
33 1.2982 0.00000
34 1.4242 0.00000
35 1.4931 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2747 2.00000
2 -24.0229 2.00000
3 -23.6598 2.00000
4 -23.3389 2.00000
5 -14.1191 2.00000
6 -13.3739 2.00000
7 -12.6028 2.00000
8 -11.7734 2.00000
9 -10.4569 2.00000
10 -9.6376 2.00000
11 -9.4816 2.00000
12 -9.1593 2.00000
13 -8.8985 2.00000
14 -8.7461 2.00000
15 -8.4520 2.00000
16 -8.0654 2.00000
17 -7.9838 2.00000
18 -7.5884 2.00000
19 -7.3620 2.00000
20 -6.9554 2.00000
21 -6.7972 2.00000
22 -6.4422 2.00001
23 -6.3052 2.00046
24 -5.9302 2.04059
25 -5.8895 1.95533
26 0.0535 0.00000
27 0.2375 0.00000
28 0.5456 0.00000
29 0.6419 0.00000
30 0.7986 0.00000
31 1.0662 0.00000
32 1.1601 0.00000
33 1.3714 0.00000
34 1.4808 0.00000
35 1.5844 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2746 2.00000
2 -24.0228 2.00000
3 -23.6598 2.00000
4 -23.3389 2.00000
5 -14.1192 2.00000
6 -13.3740 2.00000
7 -12.6021 2.00000
8 -11.7738 2.00000
9 -10.4600 2.00000
10 -9.6306 2.00000
11 -9.4824 2.00000
12 -9.1602 2.00000
13 -8.9059 2.00000
14 -8.7468 2.00000
15 -8.4419 2.00000
16 -8.0650 2.00000
17 -7.9866 2.00000
18 -7.5853 2.00000
19 -7.3638 2.00000
20 -6.9576 2.00000
21 -6.7990 2.00000
22 -6.4409 2.00001
23 -6.3019 2.00050
24 -5.9360 2.04762
25 -5.8900 1.95702
26 0.1101 0.00000
27 0.1856 0.00000
28 0.4910 0.00000
29 0.5647 0.00000
30 0.9352 0.00000
31 1.0226 0.00000
32 1.1992 0.00000
33 1.3141 0.00000
34 1.5615 0.00000
35 1.6569 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2743 2.00000
2 -24.0224 2.00000
3 -23.6595 2.00000
4 -23.3386 2.00000
5 -14.1189 2.00000
6 -13.3738 2.00000
7 -12.6024 2.00000
8 -11.7731 2.00000
9 -10.4563 2.00000
10 -9.6353 2.00000
11 -9.4807 2.00000
12 -9.1594 2.00000
13 -8.9044 2.00000
14 -8.7465 2.00000
15 -8.4464 2.00000
16 -8.0643 2.00000
17 -7.9864 2.00000
18 -7.5848 2.00000
19 -7.3610 2.00000
20 -6.9568 2.00000
21 -6.7973 2.00000
22 -6.4406 2.00001
23 -6.3049 2.00046
24 -5.9312 2.04191
25 -5.8892 1.95446
26 0.1543 0.00000
27 0.2038 0.00000
28 0.6025 0.00000
29 0.6940 0.00000
30 0.9282 0.00000
31 1.0696 0.00000
32 1.2169 0.00000
33 1.2832 0.00000
34 1.3274 0.00000
35 1.5310 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
13.688 -16.772 -0.007 -0.024 -0.006 0.009 0.030 0.007
-16.772 20.580 0.009 0.031 0.007 -0.011 -0.039 -0.009
-0.007 0.009 -10.249 0.014 -0.054 12.660 -0.018 0.072
-0.024 0.031 0.014 -10.237 0.043 -0.018 12.644 -0.058
-0.006 0.007 -0.054 0.043 -10.369 0.072 -0.058 12.820
0.009 -0.011 12.660 -0.018 0.072 -15.557 0.024 -0.097
0.030 -0.039 -0.018 12.644 -0.058 0.024 -15.536 0.077
0.007 -0.009 0.072 -0.058 12.820 -0.097 0.077 -15.773
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.029 0.080 0.019 0.011 0.032 0.008
0.585 0.141 0.023 0.078 0.017 0.005 0.015 0.003
0.029 0.023 2.264 -0.032 0.116 0.276 -0.020 0.075
0.080 0.078 -0.032 2.267 -0.076 -0.020 0.266 -0.057
0.019 0.017 0.116 -0.076 2.521 0.075 -0.057 0.443
0.011 0.005 0.276 -0.020 0.075 0.038 -0.006 0.022
0.032 0.015 -0.020 0.266 -0.057 -0.006 0.036 -0.016
0.008 0.003 0.075 -0.057 0.443 0.022 -0.016 0.086
------------------------ 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 769.76074 880.95404 -739.93595 -52.35165 -38.89937 -294.75373
Hartree 1444.78772 1338.44069 97.70490 -22.93937 -37.55207 -203.63244
E(xc) -204.26123 -203.59716 -204.29029 -0.05827 0.07857 -0.23646
Local -2803.94379 -2776.99675 63.90519 71.29653 83.23617 489.34999
n-local 16.17413 15.64688 17.06968 -1.04858 -0.44047 0.19713
augment 8.02061 6.86067 6.96506 0.32126 -0.39151 0.36383
Kinetic 758.51105 728.92790 747.99838 5.72423 -5.29883 8.86153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4177245 -2.2306642 -3.0499837 0.9441394 0.7324874 0.1498703
in kB -5.4758007 -3.5739197 -4.8866147 1.5126788 1.1735747 0.2401188
external PRESSURE = -4.6454450 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.131E+03 0.773E+02 0.293E+02 -.133E+03 -.872E+02 0.212E+01 0.272E+01 0.100E+02 0.190E-03 -.252E-03 -.256E-03
-.125E+03 -.657E+02 -.749E+02 0.133E+03 0.676E+02 0.972E+02 -.753E+01 -.169E+01 -.223E+02 0.644E-03 -.241E-03 0.161E-02
0.132E+03 0.805E+02 -.946E+02 -.146E+03 -.867E+02 0.995E+02 0.134E+02 0.597E+01 -.479E+01 0.203E-03 -.561E-03 0.128E-03
0.105E+03 -.171E+03 0.687E+02 -.118E+03 0.205E+03 -.583E+02 0.127E+02 -.336E+02 -.102E+02 0.120E-03 0.164E-04 -.290E-03
0.563E+02 0.168E+03 -.159E+02 -.579E+02 -.171E+03 0.148E+02 0.174E+01 0.337E+01 0.955E+00 0.101E-02 -.440E-03 -.373E-03
-.140E+03 0.886E+02 0.603E+02 0.143E+03 -.892E+02 -.618E+02 -.253E+01 0.493E+00 0.120E+01 -.471E-03 0.114E-02 0.658E-03
0.389E+02 -.748E+02 -.144E+03 -.373E+02 0.765E+02 0.145E+03 -.148E+01 -.167E+01 -.158E+01 0.869E-04 0.159E-03 0.387E-03
-.199E+02 -.145E+03 0.541E+02 0.191E+02 0.148E+03 -.553E+02 0.523E+00 -.283E+01 0.111E+01 0.380E-03 -.151E-02 0.690E-03
-.119E+01 0.392E+02 -.342E+02 0.168E+01 -.411E+02 0.364E+02 -.527E+00 0.210E+01 -.225E+01 0.693E-04 -.509E-04 0.404E-04
0.287E+02 0.318E+02 0.331E+02 -.306E+02 -.333E+02 -.356E+02 0.177E+01 0.124E+01 0.242E+01 0.102E-03 -.288E-04 -.387E-04
-.212E+02 0.103E+02 0.492E+02 0.219E+02 -.104E+02 -.519E+02 -.674E+00 0.227E-01 0.299E+01 -.415E-04 0.194E-04 0.837E-05
-.370E+02 0.294E+02 -.184E+02 0.390E+02 -.310E+02 0.201E+02 -.211E+01 0.162E+01 -.168E+01 -.730E-04 0.123E-03 0.443E-04
0.321E+02 -.140E+02 -.396E+02 -.342E+02 0.145E+02 0.415E+02 0.233E+01 -.667E+00 -.198E+01 -.843E-04 -.120E-05 0.128E-03
-.234E+02 -.225E+02 -.384E+02 0.262E+02 0.235E+02 0.396E+02 -.285E+01 -.757E+00 -.111E+01 0.192E-03 0.194E-04 0.107E-03
-.243E+01 -.357E+02 -.256E+02 0.189E+01 0.377E+02 0.280E+02 0.623E+00 -.188E+01 -.247E+01 -.616E-06 -.533E-04 0.668E-04
0.163E+02 -.188E+02 0.353E+02 -.186E+02 0.187E+02 -.368E+02 0.244E+01 0.799E-01 0.169E+01 0.269E-04 -.470E-04 -.340E-04
-.279E+02 -.246E+02 0.269E+02 0.303E+02 0.257E+02 -.286E+02 -.236E+01 -.101E+01 0.178E+01 -.109E-04 -.865E-04 -.566E-05
0.333E+01 0.177E+02 0.987E+02 -.213E+01 -.210E+02 -.107E+03 -.107E+01 0.321E+01 0.785E+01 0.526E-04 -.113E-03 -.244E-03
-----------------------------------------------------------------------------------------------
-.166E+02 0.232E+02 0.183E+02 0.164E-13 -.391E-13 0.000E+00 0.166E+02 -.232E+02 -.183E+02 0.239E-02 -.191E-02 0.263E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66847 2.86598 4.94353 -0.178908 -0.201193 0.130888
6.17799 5.04602 5.28960 0.042636 0.171735 0.029220
2.40086 3.66512 6.17321 -0.202342 -0.210651 0.103307
1.92561 6.15028 5.12716 -0.240689 0.135381 0.204475
3.24772 2.37773 5.60727 0.126942 0.087512 -0.097564
6.16410 3.49456 4.76437 0.237910 -0.099902 -0.272643
2.26901 5.27177 6.47648 0.123245 0.043460 0.155987
5.80305 6.53937 4.67797 -0.256834 -0.076037 -0.090738
3.50273 1.38124 6.69812 -0.033100 0.224307 -0.079267
2.44264 1.80603 4.50988 -0.095069 -0.173991 -0.098592
6.49428 3.48394 3.29564 -0.054315 -0.075989 0.234925
7.16034 2.72024 5.56682 -0.146027 0.071990 -0.054768
1.15796 5.57517 7.43622 0.194020 -0.172514 -0.090571
3.60634 5.64913 7.00755 0.007296 0.218887 0.129784
5.52513 7.43237 5.83191 0.082663 0.096789 -0.006857
4.56789 6.47327 3.81444 0.195812 -0.028571 0.100136
6.92870 7.02713 3.83511 0.064974 0.088694 0.028903
2.05805 5.76583 4.25529 0.131787 -0.099907 -0.326625
-----------------------------------------------------------------------------------
total drift: -0.002989 0.009938 -0.000932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2737296417 eV
energy without entropy= -90.2980597172 energy(sigma->0) = -90.28183967
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.987 0.004 4.222
2 1.238 2.966 0.006 4.210
3 1.234 2.980 0.005 4.218
4 1.243 2.958 0.010 4.211
5 0.670 0.951 0.308 1.929
6 0.670 0.958 0.312 1.940
7 0.675 0.959 0.305 1.939
8 0.689 0.976 0.199 1.864
9 0.150 0.001 0.000 0.151
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.177
User time (sec): 157.349
System time (sec): 0.828
Elapsed time (sec): 158.348
Maximum memory used (kb): 893708.
Average memory used (kb): N/A
Minor page faults: 119550
Major page faults: 0
Voluntary context switches: 2168