./iterations/neb0_image04_iter42_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 22:25:45
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 0.470 0.230 0.483- 5 1.63 6 1.63
2 0.524 0.476 0.400- 6 1.64 8 1.66
3 0.333 0.373 0.660- 7 1.62 5 1.65
4 0.334 0.616 0.577- 18 0.97 7 1.63
5 0.333 0.235 0.571- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.590 0.332 0.438- 11 1.47 12 1.47 1 1.63 2 1.64
7 0.279 0.521 0.698- 14 1.51 13 1.51 3 1.62 4 1.63
8 0.521 0.642 0.403- 16 1.47 17 1.49 15 1.53 2 1.66
9 0.331 0.120 0.664- 5 1.48
10 0.215 0.233 0.482- 5 1.48
11 0.656 0.260 0.328- 6 1.47
12 0.687 0.339 0.548- 6 1.47
13 0.128 0.525 0.704- 7 1.51
14 0.340 0.564 0.829- 7 1.51
15 0.393 0.726 0.403- 8 1.53
16 0.571 0.687 0.272- 8 1.47
17 0.591 0.687 0.527- 8 1.49
18 0.312 0.705 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469946300 0.230015440 0.482670060
0.524137160 0.476493590 0.399546380
0.333354250 0.373401790 0.659641420
0.334404760 0.615549800 0.577472790
0.333228730 0.234677750 0.570628930
0.589785290 0.331519590 0.437695570
0.278834360 0.521259780 0.697704040
0.520806440 0.642103220 0.403019850
0.331006620 0.120028940 0.663551800
0.214810400 0.233183260 0.481884660
0.656304010 0.260350680 0.327613190
0.687299860 0.338607740 0.547860750
0.128058510 0.524979700 0.703872800
0.340355990 0.564028950 0.828559310
0.393457020 0.726372060 0.403183180
0.571264950 0.687489180 0.272330560
0.590719710 0.687406920 0.526805380
0.312311770 0.705049570 0.547017360
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)
0.46994630 0.23001544 0.48267006
0.52413716 0.47649359 0.39954638
0.33335425 0.37340179 0.65964142
0.33440476 0.61554980 0.57747279
0.33322873 0.23467775 0.57062893
0.58978529 0.33151959 0.43769557
0.27883436 0.52125978 0.69770404
0.52080644 0.64210322 0.40301985
0.33100662 0.12002894 0.66355180
0.21481040 0.23318326 0.48188466
0.65630401 0.26035068 0.32761319
0.68729986 0.33860774 0.54786075
0.12805851 0.52497970 0.70387280
0.34035599 0.56402895 0.82855931
0.39345702 0.72637206 0.40318318
0.57126495 0.68748918 0.27233056
0.59071971 0.68740692 0.52680538
0.31231177 0.70504957 0.54701736
position of ions in cartesian coordinates (Angst):
4.69946300 2.30015440 4.82670060
5.24137160 4.76493590 3.99546380
3.33354250 3.73401790 6.59641420
3.34404760 6.15549800 5.77472790
3.33228730 2.34677750 5.70628930
5.89785290 3.31519590 4.37695570
2.78834360 5.21259780 6.97704040
5.20806440 6.42103220 4.03019850
3.31006620 1.20028940 6.63551800
2.14810400 2.33183260 4.81884660
6.56304010 2.60350680 3.27613190
6.87299860 3.38607740 5.47860750
1.28058510 5.24979700 7.03872800
3.40355990 5.64028950 8.28559310
3.93457020 7.26372060 4.03183180
5.71264950 6.87489180 2.72330560
5.90719710 6.87406920 5.26805380
3.12311770 7.05049570 5.47017360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 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 : 632
total energy-change (2. order) : 0.3731853E+03 (-0.1433059E+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 = 1078.12961122
-Hartree energ DENC = -2867.30527377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44920404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01316840
eigenvalues EBANDS = -270.79987057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.18532052 eV
energy without entropy = 373.19848892 energy(sigma->0) = 373.18970998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3683777E+03 (-0.3564258E+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 = 1078.12961122
-Hartree energ DENC = -2867.30527377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44920404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00521272
eigenvalues EBANDS = -639.19590804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.80766417 eV
energy without entropy = 4.80245145 energy(sigma->0) = 4.80592659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9966331E+02 (-0.9931872E+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 = 1078.12961122
-Hartree energ DENC = -2867.30527377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44920404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03213449
eigenvalues EBANDS = -738.88614361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.85564963 eV
energy without entropy = -94.88778412 energy(sigma->0) = -94.86636113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4731197E+01 (-0.4711951E+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 = 1078.12961122
-Hartree energ DENC = -2867.30527377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44920404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03198129
eigenvalues EBANDS = -743.61718716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.58684640 eV
energy without entropy = -99.61882768 energy(sigma->0) = -99.59750682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9231152E-01 (-0.9227334E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6903537 magnetization
Broyden mixing:
rms(total) = 0.22503E+01 rms(broyden)= 0.22492E+01
rms(prec ) = 0.27573E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -2867.30527377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44920404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03179116
eigenvalues EBANDS = -743.70930856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.67915792 eV
energy without entropy = -99.71094908 energy(sigma->0) = -99.68975497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8624670E+01 (-0.3009611E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1358452 magnetization
Broyden mixing:
rms(total) = 0.11743E+01 rms(broyden)= 0.11740E+01
rms(prec ) = 0.13103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -2970.64382991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12032727
PAW double counting = 3137.52679161 -3075.96625480
entropy T*S EENTRO = 0.03411726
eigenvalues EBANDS = -636.89040171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05448786 eV
energy without entropy = -91.08860512 energy(sigma->0) = -91.06586028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8697285E+00 (-0.1793222E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0425053 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.59273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
1.1329 1.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -2998.44154851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25871747
PAW double counting = 4824.80311665 -4763.39331403
entropy T*S EENTRO = 0.03919034
eigenvalues EBANDS = -610.21568375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18475940 eV
energy without entropy = -90.22394974 energy(sigma->0) = -90.19782285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3994939E+00 (-0.5688435E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0675562 magnetization
Broyden mixing:
rms(total) = 0.17130E+00 rms(broyden)= 0.17128E+00
rms(prec ) = 0.23731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.1639 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3013.63960044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47641394
PAW double counting = 5554.16537463 -5492.76378400
entropy T*S EENTRO = 0.03410881
eigenvalues EBANDS = -595.82254085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78526548 eV
energy without entropy = -89.81937429 energy(sigma->0) = -89.79663508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9133895E-01 (-0.1353736E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0678465 magnetization
Broyden mixing:
rms(total) = 0.52888E-01 rms(broyden)= 0.52842E-01
rms(prec ) = 0.10193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.2508 1.1181 1.1181 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3029.47315551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45497822
PAW double counting = 5854.18728931 -5792.84027679
entropy T*S EENTRO = 0.03823271
eigenvalues EBANDS = -580.82575689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69392653 eV
energy without entropy = -89.73215925 energy(sigma->0) = -89.70667077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1066095E-01 (-0.2065858E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0639098 magnetization
Broyden mixing:
rms(total) = 0.32665E-01 rms(broyden)= 0.32655E-01
rms(prec ) = 0.70188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.2905 1.7688 1.0584 1.0584 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3034.41127732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67391253
PAW double counting = 5884.16835730 -5822.82941376
entropy T*S EENTRO = 0.03602965
eigenvalues EBANDS = -576.08563641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68326558 eV
energy without entropy = -89.71929524 energy(sigma->0) = -89.69527547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2614060E-03 (-0.1336953E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0626997 magnetization
Broyden mixing:
rms(total) = 0.19676E-01 rms(broyden)= 0.19658E-01
rms(prec ) = 0.44139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
2.4117 2.4117 1.0844 1.0844 0.7751 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3040.03486882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83811476
PAW double counting = 5870.99763307 -5809.64147317
entropy T*S EENTRO = 0.03519234
eigenvalues EBANDS = -570.64236477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68300418 eV
energy without entropy = -89.71819652 energy(sigma->0) = -89.69473496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2487282E-02 (-0.2563037E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0618805 magnetization
Broyden mixing:
rms(total) = 0.12018E-01 rms(broyden)= 0.12011E-01
rms(prec ) = 0.27673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.6029 2.6029 1.2190 1.2190 1.0257 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3042.83838393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89547559
PAW double counting = 5853.51123017 -5792.14091957
entropy T*S EENTRO = 0.03584713
eigenvalues EBANDS = -567.91350327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68549146 eV
energy without entropy = -89.72133859 energy(sigma->0) = -89.69744050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4688361E-02 (-0.3956066E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0647215 magnetization
Broyden mixing:
rms(total) = 0.10748E-01 rms(broyden)= 0.10742E-01
rms(prec ) = 0.18754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
3.0122 2.5422 1.6514 1.1049 1.1049 0.8775 0.8331 0.8331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3044.54948427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90174619
PAW double counting = 5836.63212334 -5775.24496429
entropy T*S EENTRO = 0.03577789
eigenvalues EBANDS = -566.23014110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69017982 eV
energy without entropy = -89.72595771 energy(sigma->0) = -89.70210579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2595247E-02 (-0.8915177E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0630258 magnetization
Broyden mixing:
rms(total) = 0.52420E-02 rms(broyden)= 0.52398E-02
rms(prec ) = 0.11034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
4.0017 2.5660 2.0030 1.1243 1.1243 1.0232 1.0232 0.8375 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3045.81009666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93058043
PAW double counting = 5838.99656100 -5777.61268932
entropy T*S EENTRO = 0.03593676
eigenvalues EBANDS = -564.99782969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69277507 eV
energy without entropy = -89.72871183 energy(sigma->0) = -89.70475399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3296265E-02 (-0.9942898E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0621003 magnetization
Broyden mixing:
rms(total) = 0.43090E-02 rms(broyden)= 0.43041E-02
rms(prec ) = 0.71486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
4.6681 2.5802 2.3151 1.1520 1.1520 0.9759 0.8266 0.8266 1.0009 1.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.56191383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93608654
PAW double counting = 5839.88438216 -5778.49999077
entropy T*S EENTRO = 0.03570745
eigenvalues EBANDS = -564.25510530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69607133 eV
energy without entropy = -89.73177878 energy(sigma->0) = -89.70797382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.1602197E-02 (-0.1733770E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0623620 magnetization
Broyden mixing:
rms(total) = 0.21824E-02 rms(broyden)= 0.21817E-02
rms(prec ) = 0.40892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7436
5.6030 2.6813 2.3190 1.5454 1.1166 1.1166 1.1016 1.1016 0.9425 0.8258
0.8258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.70817820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93410960
PAW double counting = 5839.93660138 -5778.55210576
entropy T*S EENTRO = 0.03577155
eigenvalues EBANDS = -564.10863453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69767353 eV
energy without entropy = -89.73344508 energy(sigma->0) = -89.70959738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1417440E-02 (-0.2643168E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0629996 magnetization
Broyden mixing:
rms(total) = 0.18791E-02 rms(broyden)= 0.18771E-02
rms(prec ) = 0.28394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
6.1698 2.9069 2.4242 1.9111 1.0352 1.0352 1.1204 1.1204 0.9731 0.9731
0.8291 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.71911936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92583194
PAW double counting = 5837.81069790 -5776.42559454
entropy T*S EENTRO = 0.03571079
eigenvalues EBANDS = -564.09138012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69909097 eV
energy without entropy = -89.73480176 energy(sigma->0) = -89.71099457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.5125642E-03 (-0.3553573E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0628479 magnetization
Broyden mixing:
rms(total) = 0.11874E-02 rms(broyden)= 0.11872E-02
rms(prec ) = 0.17199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8092
6.6386 2.9759 2.3848 2.0868 1.1568 1.1568 1.2820 1.1596 1.1596 0.8344
0.8344 0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.74478441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92582363
PAW double counting = 5839.07127605 -5777.68657349
entropy T*S EENTRO = 0.03572093
eigenvalues EBANDS = -564.06582866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69960353 eV
energy without entropy = -89.73532447 energy(sigma->0) = -89.71151051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3214672E-03 (-0.8759215E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0625452 magnetization
Broyden mixing:
rms(total) = 0.12009E-02 rms(broyden)= 0.11997E-02
rms(prec ) = 0.16077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
6.9197 3.5493 2.3608 2.3608 1.6336 1.0679 1.0679 1.0695 1.0695 0.8954
0.8280 0.8280 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.74392281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92560085
PAW double counting = 5839.93314096 -5778.54838378
entropy T*S EENTRO = 0.03573714
eigenvalues EBANDS = -564.06685978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69992500 eV
energy without entropy = -89.73566214 energy(sigma->0) = -89.71183738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.8938804E-04 (-0.1165600E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0626303 magnetization
Broyden mixing:
rms(total) = 0.61142E-03 rms(broyden)= 0.61123E-03
rms(prec ) = 0.82011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
7.4665 3.9754 2.5415 2.3740 1.6398 1.0762 1.0762 1.0569 1.0569 1.0422
1.0422 0.8298 0.8298 0.9133 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.72481248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92451766
PAW double counting = 5839.75852438 -5778.37360363
entropy T*S EENTRO = 0.03573133
eigenvalues EBANDS = -564.08513408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70001439 eV
energy without entropy = -89.73574572 energy(sigma->0) = -89.71192483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5004420E-04 (-0.1534862E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0627110 magnetization
Broyden mixing:
rms(total) = 0.23535E-03 rms(broyden)= 0.23439E-03
rms(prec ) = 0.35065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
7.4874 4.2414 2.4827 2.4827 1.6899 0.9922 0.9922 1.0645 1.0645 1.1640
1.1640 1.0359 1.0359 0.8989 0.8301 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.72137750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92447768
PAW double counting = 5839.64995453 -5778.26505307
entropy T*S EENTRO = 0.03572441
eigenvalues EBANDS = -564.08855290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70006443 eV
energy without entropy = -89.73578884 energy(sigma->0) = -89.71197257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3829346E-04 (-0.4340378E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0626983 magnetization
Broyden mixing:
rms(total) = 0.18413E-03 rms(broyden)= 0.18403E-03
rms(prec ) = 0.26019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.7800 4.6947 2.7778 2.2464 2.2464 1.7500 1.0312 1.0312 1.0772 1.0772
1.0845 1.0845 0.8308 0.8308 0.9336 0.9336 0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.72098487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92466281
PAW double counting = 5839.54731172 -5778.16248849
entropy T*S EENTRO = 0.03572452
eigenvalues EBANDS = -564.08909083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70010273 eV
energy without entropy = -89.73582725 energy(sigma->0) = -89.71201090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.1973674E-04 (-0.2353967E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0626911 magnetization
Broyden mixing:
rms(total) = 0.10207E-03 rms(broyden)= 0.10204E-03
rms(prec ) = 0.13812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
7.8775 4.8891 2.9696 2.5010 2.1939 1.7121 1.0405 1.0405 1.1127 1.1127
1.1315 1.1315 0.8306 0.8306 0.9900 0.9900 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.72144686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92480070
PAW double counting = 5839.52336406 -5778.13858649
entropy T*S EENTRO = 0.03572366
eigenvalues EBANDS = -564.08873996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70012246 eV
energy without entropy = -89.73584612 energy(sigma->0) = -89.71203035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3221878E-05 (-0.1129170E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0626911 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12961122
-Hartree energ DENC = -3046.72284204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92483419
PAW double counting = 5839.54245760 -5778.15769378
entropy T*S EENTRO = 0.03572471
eigenvalues EBANDS = -564.08736879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70012569 eV
energy without entropy = -89.73585039 energy(sigma->0) = -89.71203392
--------------------------------------------------------------------------------------------------------
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 -79.6572 2 -79.6968 3 -79.6706 4 -79.8228 5 -93.1083
6 -93.0337 7 -92.9944 8 -92.7019 9 -39.7782 10 -39.7522
11 -39.6571 12 -39.6395 13 -39.4531 14 -39.3805 15 -39.3425
16 -39.4459 17 -39.5244 18 -44.1113
E-fermi : -5.7352 XC(G=0): -2.6106 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4362 2.00000
2 -24.0958 2.00000
3 -23.6791 2.00000
4 -23.3454 2.00000
5 -14.2743 2.00000
6 -13.5195 2.00000
7 -12.9010 2.00000
8 -11.5458 2.00000
9 -10.5055 2.00000
10 -10.0811 2.00000
11 -9.4953 2.00000
12 -9.3789 2.00000
13 -8.9664 2.00000
14 -8.8107 2.00000
15 -8.3381 2.00000
16 -8.2619 2.00000
17 -7.9434 2.00000
18 -7.2897 2.00000
19 -7.1538 2.00000
20 -7.0268 2.00000
21 -6.8667 2.00000
22 -6.2796 2.00081
23 -6.0450 2.05085
24 -5.9151 2.02263
25 -5.8746 1.91792
26 -0.0389 0.00000
27 0.1482 0.00000
28 0.4523 0.00000
29 0.6342 0.00000
30 0.9487 0.00000
31 1.1454 0.00000
32 1.3447 0.00000
33 1.5166 0.00000
34 1.6116 0.00000
35 1.7497 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4366 2.00000
2 -24.0965 2.00000
3 -23.6796 2.00000
4 -23.3459 2.00000
5 -14.2746 2.00000
6 -13.5198 2.00000
7 -12.9014 2.00000
8 -11.5465 2.00000
9 -10.5044 2.00000
10 -10.0817 2.00000
11 -9.4978 2.00000
12 -9.3788 2.00000
13 -8.9664 2.00000
14 -8.8100 2.00000
15 -8.3386 2.00000
16 -8.2626 2.00000
17 -7.9445 2.00000
18 -7.2904 2.00000
19 -7.1551 2.00000
20 -7.0290 2.00000
21 -6.8676 2.00000
22 -6.2800 2.00080
23 -6.0396 2.05331
24 -5.9170 2.02587
25 -5.8808 1.93856
26 0.0482 0.00000
27 0.2601 0.00000
28 0.4676 0.00000
29 0.6612 0.00000
30 0.7240 0.00000
31 1.0461 0.00000
32 1.1917 0.00000
33 1.4291 0.00000
34 1.6602 0.00000
35 1.7382 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4366 2.00000
2 -24.0962 2.00000
3 -23.6797 2.00000
4 -23.3459 2.00000
5 -14.2737 2.00000
6 -13.5201 2.00000
7 -12.9033 2.00000
8 -11.5462 2.00000
9 -10.5009 2.00000
10 -10.0820 2.00000
11 -9.4967 2.00000
12 -9.3859 2.00000
13 -8.9657 2.00000
14 -8.8099 2.00000
15 -8.3388 2.00000
16 -8.2652 2.00000
17 -7.9439 2.00000
18 -7.2915 2.00000
19 -7.1482 2.00000
20 -7.0268 2.00000
21 -6.8644 2.00000
22 -6.2797 2.00081
23 -6.0486 2.04918
24 -5.9180 2.02754
25 -5.8708 1.90401
26 -0.0508 0.00000
27 0.2113 0.00000
28 0.3795 0.00000
29 0.6642 0.00000
30 0.9865 0.00000
31 1.0794 0.00000
32 1.1449 0.00000
33 1.5489 0.00000
34 1.6026 0.00000
35 1.6864 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4367 2.00000
2 -24.0963 2.00000
3 -23.6797 2.00000
4 -23.3458 2.00000
5 -14.2746 2.00000
6 -13.5197 2.00000
7 -12.9014 2.00000
8 -11.5465 2.00000
9 -10.5053 2.00000
10 -10.0816 2.00000
11 -9.4959 2.00000
12 -9.3789 2.00000
13 -8.9675 2.00000
14 -8.8112 2.00000
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17 -7.9447 2.00000
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19 -7.1549 2.00000
20 -7.0279 2.00000
21 -6.8662 2.00000
22 -6.2804 2.00079
23 -6.0469 2.04993
24 -5.9127 2.01851
25 -5.8772 1.92663
26 0.0110 0.00000
27 0.2199 0.00000
28 0.4455 0.00000
29 0.6319 0.00000
30 0.8103 0.00000
31 1.2588 0.00000
32 1.2812 0.00000
33 1.3604 0.00000
34 1.5436 0.00000
35 1.7810 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4366 2.00000
2 -24.0964 2.00000
3 -23.6795 2.00000
4 -23.3458 2.00000
5 -14.2737 2.00000
6 -13.5201 2.00000
7 -12.9033 2.00000
8 -11.5463 2.00000
9 -10.4996 2.00000
10 -10.0821 2.00000
11 -9.4987 2.00000
12 -9.3854 2.00000
13 -8.9652 2.00000
14 -8.8087 2.00000
15 -8.3387 2.00000
16 -8.2654 2.00000
17 -7.9445 2.00000
18 -7.2911 2.00000
19 -7.1484 2.00000
20 -7.0282 2.00000
21 -6.8647 2.00000
22 -6.2794 2.00082
23 -6.0426 2.05193
24 -5.9199 2.03066
25 -5.8759 1.92247
26 0.0182 0.00000
27 0.2933 0.00000
28 0.5021 0.00000
29 0.5521 0.00000
30 0.8159 0.00000
31 1.1261 0.00000
32 1.2519 0.00000
33 1.2861 0.00000
34 1.5048 0.00000
35 1.6697 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4365 2.00000
2 -24.0964 2.00000
3 -23.6797 2.00000
4 -23.3459 2.00000
5 -14.2737 2.00000
6 -13.5200 2.00000
7 -12.9033 2.00000
8 -11.5462 2.00000
9 -10.5004 2.00000
10 -10.0820 2.00000
11 -9.4968 2.00000
12 -9.3855 2.00000
13 -8.9664 2.00000
14 -8.8098 2.00000
15 -8.3379 2.00000
16 -8.2662 2.00000
17 -7.9442 2.00000
18 -7.2910 2.00000
19 -7.1485 2.00000
20 -7.0272 2.00000
21 -6.8632 2.00000
22 -6.2798 2.00081
23 -6.0500 2.04853
24 -5.9153 2.02306
25 -5.8725 1.91036
26 -0.0295 0.00000
27 0.2212 0.00000
28 0.4866 0.00000
29 0.6890 0.00000
30 0.9026 0.00000
31 1.0234 0.00000
32 1.2626 0.00000
33 1.4335 0.00000
34 1.4830 0.00000
35 1.6156 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4367 2.00000
2 -24.0963 2.00000
3 -23.6796 2.00000
4 -23.3459 2.00000
5 -14.2746 2.00000
6 -13.5197 2.00000
7 -12.9014 2.00000
8 -11.5466 2.00000
9 -10.5041 2.00000
10 -10.0817 2.00000
11 -9.4979 2.00000
12 -9.3785 2.00000
13 -8.9669 2.00000
14 -8.8099 2.00000
15 -8.3377 2.00000
16 -8.2637 2.00000
17 -7.9451 2.00000
18 -7.2897 2.00000
19 -7.1551 2.00000
20 -7.0292 2.00000
21 -6.8665 2.00000
22 -6.2800 2.00080
23 -6.0409 2.05273
24 -5.9143 2.02137
25 -5.8826 1.94454
26 0.0530 0.00000
27 0.3231 0.00000
28 0.5384 0.00000
29 0.6315 0.00000
30 0.8045 0.00000
31 1.0053 0.00000
32 1.2384 0.00000
33 1.3511 0.00000
34 1.5216 0.00000
35 1.6716 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4362 2.00000
2 -24.0959 2.00000
3 -23.6792 2.00000
4 -23.3455 2.00000
5 -14.2735 2.00000
6 -13.5197 2.00000
7 -12.9030 2.00000
8 -11.5461 2.00000
9 -10.4989 2.00000
10 -10.0818 2.00000
11 -9.4985 2.00000
12 -9.3849 2.00000
13 -8.9655 2.00000
14 -8.8083 2.00000
15 -8.3374 2.00000
16 -8.2660 2.00000
17 -7.9445 2.00000
18 -7.2902 2.00000
19 -7.1480 2.00000
20 -7.0277 2.00000
21 -6.8630 2.00000
22 -6.2788 2.00083
23 -6.0436 2.05149
24 -5.9170 2.02592
25 -5.8768 1.92553
26 0.0232 0.00000
27 0.3085 0.00000
28 0.5433 0.00000
29 0.5766 0.00000
30 0.9324 0.00000
31 1.1481 0.00000
32 1.2655 0.00000
33 1.3007 0.00000
34 1.4263 0.00000
35 1.6235 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
13.672 -16.751 -0.050 -0.022 0.010 0.063 0.027 -0.013
-16.751 20.554 0.064 0.028 -0.013 -0.080 -0.035 0.017
-0.050 0.064 -10.249 0.016 -0.041 12.659 -0.021 0.055
-0.022 0.028 0.016 -10.245 0.061 -0.021 12.654 -0.082
0.010 -0.013 -0.041 0.061 -10.330 0.055 -0.082 12.767
0.063 -0.080 12.659 -0.021 0.055 -15.556 0.028 -0.073
0.027 -0.035 -0.021 12.654 -0.082 0.028 -15.548 0.110
-0.013 0.017 0.055 -0.082 12.767 -0.073 0.110 -15.700
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.179 0.076 -0.035 0.072 0.031 -0.014
0.583 0.144 0.162 0.070 -0.034 0.033 0.014 -0.006
0.179 0.162 2.300 -0.026 0.080 0.296 -0.020 0.055
0.076 0.070 -0.026 2.302 -0.129 -0.020 0.292 -0.084
-0.035 -0.034 0.080 -0.129 2.461 0.055 -0.084 0.405
0.072 0.033 0.296 -0.020 0.055 0.043 -0.006 0.016
0.031 0.014 -0.020 0.292 -0.084 -0.006 0.043 -0.023
-0.014 -0.006 0.055 -0.084 0.405 0.016 -0.023 0.075
------------------------ 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 -53.41201 1282.42284 -150.88334 -83.83111 -94.12440 -693.96435
Hartree 724.45657 1646.50660 675.75717 -51.65424 -47.76239 -490.76933
E(xc) -204.78136 -203.75774 -204.87497 -0.05698 -0.20103 -0.50081
Local -1261.28503 -3467.49519 -1121.04255 129.98917 133.19456 1171.22807
n-local 14.78467 16.29063 16.45611 -1.85496 -0.20005 0.35027
augment 8.12765 5.86868 8.23022 0.59078 0.46095 0.42552
Kinetic 763.55319 709.80837 769.34647 9.05338 7.05666 10.65097
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0232635 -2.8227505 0.5221686 2.2360454 -1.5757079 -2.5796482
in kB -1.6394496 -4.5225469 0.8366066 3.5825412 -2.5245635 -4.1330539
external PRESSURE = -1.7751299 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.205E+03 0.659E+02 0.501E+02 -.226E+03 -.748E+02 -.441E+01 0.201E+02 0.883E+01 0.147E-03 -.494E-03 -.124E-03
-.558E+02 -.395E+02 0.144E+03 0.438E+02 0.365E+02 -.152E+03 0.119E+02 0.320E+01 0.790E+01 0.206E-03 0.224E-04 -.158E-03
0.463E+02 0.667E+02 -.160E+03 -.346E+02 -.703E+02 0.170E+03 -.117E+02 0.296E+01 -.909E+01 -.575E-04 -.165E-03 0.119E-03
0.541E+02 -.140E+03 -.465E+01 -.343E+02 0.123E+03 -.808E+01 -.198E+02 0.176E+02 0.126E+02 0.269E-04 -.102E-03 0.283E-03
0.121E+03 0.146E+03 -.184E+02 -.123E+03 -.148E+03 0.181E+02 0.188E+01 0.256E+01 0.695E+00 0.525E-04 -.420E-03 -.245E-03
-.176E+03 0.547E+02 0.449E+02 0.180E+03 -.574E+02 -.441E+02 -.382E+01 0.269E+01 -.815E+00 -.521E-04 0.130E-03 -.147E-03
0.114E+03 -.597E+02 -.158E+03 -.115E+03 0.614E+02 0.160E+03 0.105E+01 -.145E+01 -.878E+00 -.740E-04 0.439E-03 0.306E-04
-.522E+02 -.142E+03 0.620E+02 0.549E+02 0.149E+03 -.632E+02 -.312E+01 -.567E+01 0.148E+01 0.113E-03 -.264E-03 -.640E-05
0.103E+02 0.417E+02 -.303E+02 -.103E+02 -.444E+02 0.325E+02 0.463E-01 0.251E+01 -.206E+01 -.437E-05 -.442E-04 -.250E-04
0.463E+02 0.169E+02 0.259E+02 -.490E+02 -.170E+02 -.280E+02 0.257E+01 0.274E-01 0.192E+01 -.182E-04 -.398E-04 -.882E-05
-.337E+02 0.246E+02 0.374E+02 0.353E+02 -.261E+02 -.403E+02 -.149E+01 0.167E+01 0.239E+01 0.208E-04 -.451E-04 -.401E-05
-.471E+02 0.540E+01 -.278E+02 0.494E+02 -.499E+01 0.305E+02 -.215E+01 -.743E-01 -.241E+01 0.300E-04 -.228E-04 -.192E-04
0.502E+02 -.704E+01 -.155E+02 -.530E+02 0.707E+01 0.156E+02 0.303E+01 -.784E-01 -.125E+00 -.333E-04 -.141E-05 0.202E-04
-.695E+01 -.174E+02 -.490E+02 0.805E+01 0.181E+02 0.514E+02 -.127E+01 -.885E+00 -.265E+01 0.278E-06 0.261E-04 0.362E-04
0.194E+02 -.380E+02 0.250E+02 -.213E+02 0.392E+02 -.257E+02 0.222E+01 -.161E+01 0.119E+00 0.230E-04 0.521E-04 -.921E-05
-.182E+02 -.240E+02 0.395E+02 0.198E+02 0.250E+02 -.425E+02 -.960E+00 -.103E+01 0.285E+01 0.228E-04 0.362E-04 -.255E-04
-.343E+02 -.290E+02 -.241E+02 0.360E+02 0.300E+02 0.265E+02 -.136E+01 -.932E+00 -.263E+01 0.394E-06 0.276E-04 -.698E-05
0.345E+02 -.983E+02 0.229E+02 -.364E+02 0.106E+03 -.254E+02 0.171E+01 -.762E+01 0.280E+01 0.439E-04 -.118E-03 0.809E-04
-----------------------------------------------------------------------------------------------
0.256E+02 -.340E+02 -.209E+02 0.711E-14 0.142E-13 0.497E-13 -.256E+02 0.340E+02 0.209E+02 0.448E-03 -.983E-03 -.209E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69946 2.30015 4.82670 -0.155592 -0.374800 -0.063686
5.24137 4.76494 3.99546 -0.018888 0.132911 -0.219467
3.33354 3.73402 6.59641 -0.022042 -0.642406 0.093187
3.34405 6.15550 5.77473 0.060740 0.201583 -0.142007
3.33229 2.34678 5.70629 -0.181872 0.447420 0.360343
5.89785 3.31520 4.37696 -0.057318 -0.019634 0.024109
2.78834 5.21260 6.97704 -0.544413 0.195600 0.898858
5.20806 6.42103 4.03020 -0.433059 0.527523 0.272594
3.31007 1.20029 6.63552 0.033686 -0.184562 0.104009
2.14810 2.33183 4.81885 -0.129608 -0.015507 -0.144839
6.56304 2.60351 3.27613 0.075522 0.177465 -0.514896
6.87300 3.38608 5.47861 0.158212 0.332264 0.317950
1.28059 5.24980 7.03873 0.285445 -0.042900 0.009119
3.40356 5.64029 8.28559 -0.174114 -0.197003 -0.230324
3.93457 7.26372 4.03183 0.336428 -0.355611 -0.553362
5.71265 6.87489 2.72331 0.659206 -0.033471 -0.243800
5.90720 6.87407 5.26805 0.325412 0.054419 -0.273201
3.12312 7.05050 5.47017 -0.217744 -0.203293 0.305414
-----------------------------------------------------------------------------------
total drift: 0.001206 0.003229 -0.006413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7001256855 eV
energy without entropy= -89.7358503922 energy(sigma->0) = -89.71203392
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.006 4.226
2 1.231 2.975 0.004 4.211
3 1.233 2.988 0.004 4.225
4 1.242 2.981 0.009 4.232
5 0.674 0.968 0.313 1.955
6 0.672 0.973 0.317 1.962
7 0.671 0.970 0.319 1.959
8 0.680 0.954 0.208 1.842
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.154
17 0.150 0.001 0.000 0.151
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.16 15.80 1.18 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.926
User time (sec): 163.067
System time (sec): 0.860
Elapsed time (sec): 164.088
Maximum memory used (kb): 889048.
Average memory used (kb): N/A
Minor page faults: 121873
Major page faults: 0
Voluntary context switches: 3177