./iterations/neb0_image05_iter241_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:45:06
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 0.471 0.258 0.492- 5 1.63 6 1.65
2 0.581 0.505 0.517- 8 1.66 6 1.67
3 0.265 0.364 0.625- 5 1.63 7 1.66
4 0.165 0.604 0.528- 18 1.00 7 1.67
5 0.326 0.229 0.559- 9 1.49 10 1.50 3 1.63 1 1.63
6 0.609 0.346 0.472- 12 1.49 11 1.50 1 1.65 2 1.67
7 0.234 0.525 0.658- 13 1.50 14 1.51 3 1.66 4 1.67
8 0.575 0.658 0.455- 15 1.49 16 1.52 17 1.53 2 1.66
9 0.339 0.125 0.666- 5 1.49
10 0.235 0.181 0.450- 5 1.50
11 0.648 0.340 0.327- 6 1.50
12 0.715 0.289 0.559- 6 1.49
13 0.137 0.531 0.771- 7 1.50
14 0.365 0.592 0.690- 7 1.51
15 0.514 0.749 0.556- 8 1.49
16 0.485 0.651 0.332- 8 1.52
17 0.715 0.709 0.418- 8 1.53
18 0.232 0.617 0.455- 4 1.00
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)
0.471229910 0.258036920 0.491753880
0.581005340 0.504743870 0.517111450
0.264535810 0.364282250 0.625128770
0.165479210 0.603946420 0.528408130
0.325720430 0.229018210 0.559007180
0.608679220 0.346467100 0.471501250
0.234325840 0.524568810 0.658129250
0.575062190 0.658056880 0.454577360
0.338516810 0.125369090 0.665960590
0.234859660 0.180992690 0.450319100
0.647943600 0.340448770 0.326959080
0.714755060 0.288836770 0.558834110
0.136789420 0.530595690 0.771426150
0.365202370 0.591989130 0.690463730
0.514126920 0.748555300 0.556207190
0.485443920 0.650860880 0.331510790
0.714542830 0.708687760 0.418369050
0.231867510 0.617061560 0.455391150
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)
0.47122991 0.25803692 0.49175388
0.58100534 0.50474387 0.51711145
0.26453581 0.36428225 0.62512877
0.16547921 0.60394642 0.52840813
0.32572043 0.22901821 0.55900718
0.60867922 0.34646710 0.47150125
0.23432584 0.52456881 0.65812925
0.57506219 0.65805688 0.45457736
0.33851681 0.12536909 0.66596059
0.23485966 0.18099269 0.45031910
0.64794360 0.34044877 0.32695908
0.71475506 0.28883677 0.55883411
0.13678942 0.53059569 0.77142615
0.36520237 0.59198913 0.69046373
0.51412692 0.74855530 0.55620719
0.48544392 0.65086088 0.33151079
0.71454283 0.70868776 0.41836905
0.23186751 0.61706156 0.45539115
position of ions in cartesian coordinates (Angst):
4.71229910 2.58036920 4.91753880
5.81005340 5.04743870 5.17111450
2.64535810 3.64282250 6.25128770
1.65479210 6.03946420 5.28408130
3.25720430 2.29018210 5.59007180
6.08679220 3.46467100 4.71501250
2.34325840 5.24568810 6.58129250
5.75062190 6.58056880 4.54577360
3.38516810 1.25369090 6.65960590
2.34859660 1.80992690 4.50319100
6.47943600 3.40448770 3.26959080
7.14755060 2.88836770 5.58834110
1.36789420 5.30595690 7.71426150
3.65202370 5.91989130 6.90463730
5.14126920 7.48555300 5.56207190
4.85443920 6.50860880 3.31510790
7.14542830 7.08687760 4.18369050
2.31867510 6.17061560 4.55391150
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4065 (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) : 0.3650912E+03 (-0.1427922E+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 = 887.45980802
-Hartree energ DENC = -2686.88520802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65670171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00708970
eigenvalues EBANDS = -267.87200895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.09120045 eV
energy without entropy = 365.08411075 energy(sigma->0) = 365.08883722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3617880E+03 (-0.3475626E+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 = 887.45980802
-Hartree energ DENC = -2686.88520802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65670171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00396663
eigenvalues EBANDS = -629.65683659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30324974 eV
energy without entropy = 3.29928311 energy(sigma->0) = 3.30192753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9857323E+02 (-0.9822663E+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 = 887.45980802
-Hartree energ DENC = -2686.88520802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65670171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01904542
eigenvalues EBANDS = -728.24514245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26997733 eV
energy without entropy = -95.28902275 energy(sigma->0) = -95.27632580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4594013E+01 (-0.4581373E+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 = 887.45980802
-Hartree energ DENC = -2686.88520802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65670171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02745421
eigenvalues EBANDS = -732.84756406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86399015 eV
energy without entropy = -99.89144436 energy(sigma->0) = -99.87314155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9099392E-01 (-0.9093774E-01)
number of electron 49.9999926 magnetization
augmentation part 2.6598398 magnetization
Broyden mixing:
rms(total) = 0.21872E+01 rms(broyden)= 0.21861E+01
rms(prec ) = 0.26971E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2686.88520802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65670171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02698493
eigenvalues EBANDS = -732.93808870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95498406 eV
energy without entropy = -99.98196900 energy(sigma->0) = -99.96397904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8459844E+01 (-0.3094039E+01)
number of electron 49.9999937 magnetization
augmentation part 2.0920693 magnetization
Broyden mixing:
rms(total) = 0.11506E+01 rms(broyden)= 0.11502E+01
rms(prec ) = 0.12825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2788.55109858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.33807630
PAW double counting = 3061.23338588 -2999.60181976
entropy T*S EENTRO = 0.03442767
eigenvalues EBANDS = -628.04307075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49514002 eV
energy without entropy = -91.52956769 energy(sigma->0) = -91.50661591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7725490E+00 (-0.1756837E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0097397 magnetization
Broyden mixing:
rms(total) = 0.47983E+00 rms(broyden)= 0.47977E+00
rms(prec ) = 0.58548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
1.1395 1.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2813.24870291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.32006445
PAW double counting = 4597.86812514 -4536.30943079
entropy T*S EENTRO = 0.02960314
eigenvalues EBANDS = -604.47720930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72259105 eV
energy without entropy = -90.75219419 energy(sigma->0) = -90.73245877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3690238E+00 (-0.5319454E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0324627 magnetization
Broyden mixing:
rms(total) = 0.16864E+00 rms(broyden)= 0.16863E+00
rms(prec ) = 0.23010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.2012 1.0955 1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2827.98501597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52816279
PAW double counting = 5277.56882839 -5216.00761024
entropy T*S EENTRO = 0.02493164
eigenvalues EBANDS = -590.57782309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35356727 eV
energy without entropy = -90.37849891 energy(sigma->0) = -90.36187782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8806637E-01 (-0.1298449E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0344952 magnetization
Broyden mixing:
rms(total) = 0.43043E-01 rms(broyden)= 0.43019E-01
rms(prec ) = 0.86587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
2.3871 1.0969 1.0969 1.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2843.95385745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55219965
PAW double counting = 5575.46128821 -5513.95762103
entropy T*S EENTRO = 0.02625424
eigenvalues EBANDS = -575.48872374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26550091 eV
energy without entropy = -90.29175515 energy(sigma->0) = -90.27425232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7880589E-02 (-0.4161111E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0246005 magnetization
Broyden mixing:
rms(total) = 0.30769E-01 rms(broyden)= 0.30753E-01
rms(prec ) = 0.55239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
2.2641 2.2641 0.9484 1.1355 1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2852.24534676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90013211
PAW double counting = 5606.80053002 -5545.30953954
entropy T*S EENTRO = 0.02715249
eigenvalues EBANDS = -567.52550785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25762032 eV
energy without entropy = -90.28477280 energy(sigma->0) = -90.26667114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3568888E-02 (-0.6926348E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0280664 magnetization
Broyden mixing:
rms(total) = 0.12749E-01 rms(broyden)= 0.12739E-01
rms(prec ) = 0.32941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.5755 2.0882 1.0654 1.0654 1.1841 1.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2853.38046318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84555311
PAW double counting = 5549.91544302 -5488.38876533
entropy T*S EENTRO = 0.02589284
eigenvalues EBANDS = -566.37380888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26118920 eV
energy without entropy = -90.28708205 energy(sigma->0) = -90.26982015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2103643E-02 (-0.4214974E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0298948 magnetization
Broyden mixing:
rms(total) = 0.10931E-01 rms(broyden)= 0.10926E-01
rms(prec ) = 0.23796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.6654 2.6654 0.9646 1.1498 1.1498 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2855.84706520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92976696
PAW double counting = 5556.06606469 -5494.53394931
entropy T*S EENTRO = 0.02606298
eigenvalues EBANDS = -563.99913217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26329285 eV
energy without entropy = -90.28935583 energy(sigma->0) = -90.27198051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.2978186E-02 (-0.1007645E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0294364 magnetization
Broyden mixing:
rms(total) = 0.82373E-02 rms(broyden)= 0.82361E-02
rms(prec ) = 0.15842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
3.5864 2.5515 1.9429 1.1274 1.1274 0.9164 1.0570 1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2857.28337729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93520942
PAW double counting = 5539.55034352 -5478.01148415
entropy T*S EENTRO = 0.02580002
eigenvalues EBANDS = -562.57772177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26627103 eV
energy without entropy = -90.29207105 energy(sigma->0) = -90.27487104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3944793E-02 (-0.1812273E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0271711 magnetization
Broyden mixing:
rms(total) = 0.71198E-02 rms(broyden)= 0.71153E-02
rms(prec ) = 0.10719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
4.1038 2.4559 2.4559 1.1125 1.1125 0.9761 1.0206 1.0206 0.6455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2858.77484235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96948364
PAW double counting = 5550.96451806 -5489.42761737
entropy T*S EENTRO = 0.02609576
eigenvalues EBANDS = -561.12281277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27021583 eV
energy without entropy = -90.29631158 energy(sigma->0) = -90.27891441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1495588E-02 (-0.2828052E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0274930 magnetization
Broyden mixing:
rms(total) = 0.44483E-02 rms(broyden)= 0.44476E-02
rms(prec ) = 0.69464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
4.4877 2.5491 2.5491 1.0771 1.0771 1.1742 1.1742 1.0163 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.14929559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97630497
PAW double counting = 5552.55875328 -5491.02160794
entropy T*S EENTRO = 0.02606948
eigenvalues EBANDS = -560.75689484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27171141 eV
energy without entropy = -90.29778090 energy(sigma->0) = -90.28040124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2170917E-02 (-0.8046159E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0287944 magnetization
Broyden mixing:
rms(total) = 0.39652E-02 rms(broyden)= 0.39611E-02
rms(prec ) = 0.55206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.7880 2.8128 2.4569 1.7172 1.0170 1.0170 0.8821 1.0119 1.0119 0.9441
0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.19300169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96532636
PAW double counting = 5547.93139964 -5486.39301042
entropy T*S EENTRO = 0.02586655
eigenvalues EBANDS = -560.70542198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27388233 eV
energy without entropy = -90.29974888 energy(sigma->0) = -90.28250451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6418186E-03 (-0.9318578E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0286809 magnetization
Broyden mixing:
rms(total) = 0.31285E-02 rms(broyden)= 0.31283E-02
rms(prec ) = 0.41293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7817
6.1029 2.7717 2.2426 2.0604 1.0324 1.0324 1.0998 1.0998 1.0529 1.0529
0.9665 0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.21222755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96069174
PAW double counting = 5546.81504461 -5485.27687216
entropy T*S EENTRO = 0.02590286
eigenvalues EBANDS = -560.68202286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27452415 eV
energy without entropy = -90.30042701 energy(sigma->0) = -90.28315844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4686474E-03 (-0.2186538E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0284901 magnetization
Broyden mixing:
rms(total) = 0.11673E-02 rms(broyden)= 0.11635E-02
rms(prec ) = 0.17401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
6.9126 3.2213 2.3228 2.3228 1.4423 1.0292 1.0292 1.0402 1.0402 1.0156
1.0156 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.19254239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95795051
PAW double counting = 5547.95587947 -5486.41724447
entropy T*S EENTRO = 0.02599205
eigenvalues EBANDS = -560.69998718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27499280 eV
energy without entropy = -90.30098485 energy(sigma->0) = -90.28365681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2421574E-03 (-0.3686622E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0282829 magnetization
Broyden mixing:
rms(total) = 0.13188E-02 rms(broyden)= 0.13185E-02
rms(prec ) = 0.17087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.3387 3.4132 2.6880 2.4846 1.6126 0.9984 0.9984 1.0687 1.0687 0.9832
0.9832 0.9094 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.21828426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95902971
PAW double counting = 5549.23612946 -5487.69802435
entropy T*S EENTRO = 0.02600979
eigenvalues EBANDS = -560.67505452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27523495 eV
energy without entropy = -90.30124475 energy(sigma->0) = -90.28390488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1042068E-03 (-0.1676025E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0281358 magnetization
Broyden mixing:
rms(total) = 0.87591E-03 rms(broyden)= 0.87569E-03
rms(prec ) = 0.11315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8818
7.5341 3.9669 2.5570 2.3034 1.7229 1.0710 1.0710 1.0486 1.0486 1.0305
1.0305 1.0210 1.0210 0.9297 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.22103914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95943337
PAW double counting = 5549.23365402 -5487.69560282
entropy T*S EENTRO = 0.02600870
eigenvalues EBANDS = -560.67275250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27533916 eV
energy without entropy = -90.30134786 energy(sigma->0) = -90.28400873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2109227E-04 (-0.1119020E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0282428 magnetization
Broyden mixing:
rms(total) = 0.27961E-03 rms(broyden)= 0.27895E-03
rms(prec ) = 0.38336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
7.6231 3.9693 2.4556 2.4556 1.6009 1.1480 1.1480 1.0573 1.0573 1.1449
1.1449 1.0026 1.0026 0.9287 0.9287 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.20544874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95883002
PAW double counting = 5548.87549490 -5487.33728244
entropy T*S EENTRO = 0.02598594
eigenvalues EBANDS = -560.68789915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27536025 eV
energy without entropy = -90.30134619 energy(sigma->0) = -90.28402223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1705564E-04 (-0.4719346E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0282548 magnetization
Broyden mixing:
rms(total) = 0.20124E-03 rms(broyden)= 0.20106E-03
rms(prec ) = 0.28329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
7.8643 4.6503 2.7966 2.5663 1.9458 1.5088 1.0992 1.0992 1.1124 1.1124
1.0875 1.0875 1.0118 1.0118 0.8863 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.20717360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95897254
PAW double counting = 5548.57397819 -5487.03585601
entropy T*S EENTRO = 0.02597866
eigenvalues EBANDS = -560.68623630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27537731 eV
energy without entropy = -90.30135597 energy(sigma->0) = -90.28403686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1196145E-04 (-0.2950588E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0282723 magnetization
Broyden mixing:
rms(total) = 0.26340E-03 rms(broyden)= 0.26334E-03
rms(prec ) = 0.33480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8795
7.9352 4.7280 2.8732 2.4968 1.9592 1.5914 1.1805 1.1805 1.0667 1.0667
1.0738 1.0738 0.9873 0.9873 0.8922 0.8922 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.19998777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95873454
PAW double counting = 5548.34244663 -5486.80425032
entropy T*S EENTRO = 0.02597636
eigenvalues EBANDS = -560.69326793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27538927 eV
energy without entropy = -90.30136563 energy(sigma->0) = -90.28404806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6692439E-06 (-0.5196773E-07)
number of electron 49.9999937 magnetization
augmentation part 2.0282723 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.45980802
-Hartree energ DENC = -2859.20006396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95871053
PAW double counting = 5548.48514039 -5486.94691016
entropy T*S EENTRO = 0.02598258
eigenvalues EBANDS = -560.69320853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27538994 eV
energy without entropy = -90.30137252 energy(sigma->0) = -90.28405080
--------------------------------------------------------------------------------------------------------
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 -79.8201 2 -79.7016 3 -79.5485 4 -79.4611 5 -93.1027
6 -93.3285 7 -92.9094 8 -92.9423 9 -39.6702 10 -39.6201
11 -39.8293 12 -39.8116 13 -39.4993 14 -39.2308 15 -39.8580
16 -39.7701 17 -39.7151 18 -43.5561
E-fermi : -5.7934 XC(G=0): -2.6521 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1682 2.00000
2 -23.8528 2.00000
3 -23.5791 2.00000
4 -23.2687 2.00000
5 -14.1055 2.00000
6 -13.3084 2.00000
7 -12.4111 2.00000
8 -11.4456 2.00000
9 -10.5274 2.00000
10 -9.6510 2.00000
11 -9.5737 2.00000
12 -9.2576 2.00000
13 -8.8919 2.00000
14 -8.7168 2.00000
15 -8.3826 2.00000
16 -8.0717 2.00000
17 -7.8077 2.00000
18 -7.7447 2.00000
19 -7.2644 2.00000
20 -6.8689 2.00000
21 -6.7029 2.00000
22 -6.5072 2.00001
23 -6.2829 2.00292
24 -6.0040 2.05957
25 -5.9392 1.93915
26 -0.1530 0.00000
27 0.0437 0.00000
28 0.3152 0.00000
29 0.5545 0.00000
30 0.6842 0.00000
31 1.3025 0.00000
32 1.3875 0.00000
33 1.5498 0.00000
34 1.6512 0.00000
35 1.7462 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1686 2.00000
2 -23.8534 2.00000
3 -23.5795 2.00000
4 -23.2691 2.00000
5 -14.1057 2.00000
6 -13.3089 2.00000
7 -12.4116 2.00000
8 -11.4453 2.00000
9 -10.5286 2.00000
10 -9.6501 2.00000
11 -9.5725 2.00000
12 -9.2571 2.00000
13 -8.8964 2.00000
14 -8.7180 2.00000
15 -8.3820 2.00000
16 -8.0787 2.00000
17 -7.8040 2.00000
18 -7.7408 2.00000
19 -7.2664 2.00000
20 -6.8724 2.00000
21 -6.7030 2.00000
22 -6.5088 2.00001
23 -6.2843 2.00283
24 -6.0041 2.05963
25 -5.9407 1.94405
26 -0.0559 0.00000
27 0.1814 0.00000
28 0.2880 0.00000
29 0.5489 0.00000
30 0.8110 0.00000
31 0.9225 0.00000
32 1.2287 0.00000
33 1.4837 0.00000
34 1.5930 0.00000
35 1.7011 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1686 2.00000
2 -23.8532 2.00000
3 -23.5796 2.00000
4 -23.2691 2.00000
5 -14.1053 2.00000
6 -13.3090 2.00000
7 -12.4124 2.00000
8 -11.4455 2.00000
9 -10.5236 2.00000
10 -9.6600 2.00000
11 -9.5714 2.00000
12 -9.2570 2.00000
13 -8.8894 2.00000
14 -8.7182 2.00000
15 -8.3864 2.00000
16 -8.0762 2.00000
17 -7.8099 2.00000
18 -7.7403 2.00000
19 -7.2653 2.00000
20 -6.8657 2.00000
21 -6.7068 2.00000
22 -6.5069 2.00001
23 -6.2851 2.00278
24 -6.0027 2.05866
25 -5.9373 1.93312
26 -0.1317 0.00000
27 0.1088 0.00000
28 0.5154 0.00000
29 0.5387 0.00000
30 0.6050 0.00000
31 1.0229 0.00000
32 1.3264 0.00000
33 1.4407 0.00000
34 1.5882 0.00000
35 1.7243 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1687 2.00000
2 -23.8533 2.00000
3 -23.5796 2.00000
4 -23.2692 2.00000
5 -14.1057 2.00000
6 -13.3086 2.00000
7 -12.4115 2.00000
8 -11.4462 2.00000
9 -10.5276 2.00000
10 -9.6513 2.00000
11 -9.5742 2.00000
12 -9.2581 2.00000
13 -8.8923 2.00000
14 -8.7174 2.00000
15 -8.3832 2.00000
16 -8.0723 2.00000
17 -7.8083 2.00000
18 -7.7453 2.00000
19 -7.2649 2.00000
20 -6.8699 2.00000
21 -6.7034 2.00000
22 -6.5080 2.00001
23 -6.2839 2.00285
24 -6.0046 2.06004
25 -5.9399 1.94155
26 -0.1568 0.00000
27 0.0408 0.00000
28 0.4608 0.00000
29 0.6400 0.00000
30 0.7414 0.00000
31 0.9141 0.00000
32 1.3618 0.00000
33 1.4789 0.00000
34 1.6073 0.00000
35 1.6918 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1685 2.00000
2 -23.8533 2.00000
3 -23.5796 2.00000
4 -23.2691 2.00000
5 -14.1053 2.00000
6 -13.3091 2.00000
7 -12.4125 2.00000
8 -11.4447 2.00000
9 -10.5245 2.00000
10 -9.6586 2.00000
11 -9.5698 2.00000
12 -9.2560 2.00000
13 -8.8934 2.00000
14 -8.7189 2.00000
15 -8.3850 2.00000
16 -8.0829 2.00000
17 -7.8058 2.00000
18 -7.7358 2.00000
19 -7.2666 2.00000
20 -6.8681 2.00000
21 -6.7061 2.00000
22 -6.5076 2.00001
23 -6.2857 2.00274
24 -6.0016 2.05776
25 -5.9385 1.93683
26 -0.0213 0.00000
27 0.1822 0.00000
28 0.4450 0.00000
29 0.6212 0.00000
30 0.7289 0.00000
31 1.0057 0.00000
32 1.2212 0.00000
33 1.2720 0.00000
34 1.3788 0.00000
35 1.4721 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1685 2.00000
2 -23.8533 2.00000
3 -23.5795 2.00000
4 -23.2692 2.00000
5 -14.1053 2.00000
6 -13.3090 2.00000
7 -12.4124 2.00000
8 -11.4456 2.00000
9 -10.5235 2.00000
10 -9.6598 2.00000
11 -9.5715 2.00000
12 -9.2569 2.00000
13 -8.8894 2.00000
14 -8.7182 2.00000
15 -8.3864 2.00000
16 -8.0762 2.00000
17 -7.8098 2.00000
18 -7.7401 2.00000
19 -7.2652 2.00000
20 -6.8657 2.00000
21 -6.7064 2.00000
22 -6.5070 2.00001
23 -6.2853 2.00277
24 -6.0026 2.05856
25 -5.9373 1.93317
26 -0.1384 0.00000
27 0.0953 0.00000
28 0.5245 0.00000
29 0.7275 0.00000
30 0.8032 0.00000
31 0.9675 0.00000
32 1.0919 0.00000
33 1.3357 0.00000
34 1.4142 0.00000
35 1.5970 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1685 2.00000
2 -23.8535 2.00000
3 -23.5794 2.00000
4 -23.2691 2.00000
5 -14.1057 2.00000
6 -13.3088 2.00000
7 -12.4116 2.00000
8 -11.4453 2.00000
9 -10.5286 2.00000
10 -9.6500 2.00000
11 -9.5726 2.00000
12 -9.2571 2.00000
13 -8.8963 2.00000
14 -8.7181 2.00000
15 -8.3821 2.00000
16 -8.0787 2.00000
17 -7.8040 2.00000
18 -7.7405 2.00000
19 -7.2663 2.00000
20 -6.8726 2.00000
21 -6.7028 2.00000
22 -6.5086 2.00001
23 -6.2844 2.00282
24 -6.0038 2.05945
25 -5.9407 1.94396
26 -0.0589 0.00000
27 0.1303 0.00000
28 0.4427 0.00000
29 0.5801 0.00000
30 0.9102 0.00000
31 1.0079 0.00000
32 1.0849 0.00000
33 1.2894 0.00000
34 1.4777 0.00000
35 1.6258 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.8529 2.00000
3 -23.5792 2.00000
4 -23.2688 2.00000
5 -14.1052 2.00000
6 -13.3090 2.00000
7 -12.4123 2.00000
8 -11.4443 2.00000
9 -10.5241 2.00000
10 -9.6582 2.00000
11 -9.5696 2.00000
12 -9.2557 2.00000
13 -8.8931 2.00000
14 -8.7185 2.00000
15 -8.3848 2.00000
16 -8.0824 2.00000
17 -7.8052 2.00000
18 -7.7352 2.00000
19 -7.2660 2.00000
20 -6.8678 2.00000
21 -6.7052 2.00000
22 -6.5071 2.00001
23 -6.2852 2.00277
24 -6.0011 2.05735
25 -5.9378 1.93459
26 -0.0206 0.00000
27 0.1407 0.00000
28 0.4850 0.00000
29 0.7610 0.00000
30 0.8959 0.00000
31 1.0604 0.00000
32 1.1457 0.00000
33 1.2054 0.00000
34 1.2472 0.00000
35 1.4488 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
13.702 -16.791 -0.027 -0.023 0.006 0.034 0.029 -0.007
-16.791 20.605 0.035 0.030 -0.007 -0.044 -0.038 0.009
-0.027 0.035 -10.277 0.012 -0.056 12.700 -0.017 0.074
-0.023 0.030 0.012 -10.262 0.044 -0.017 12.679 -0.059
0.006 -0.007 -0.056 0.044 -10.382 0.074 -0.059 12.840
0.034 -0.044 12.700 -0.017 0.074 -15.613 0.022 -0.100
0.029 -0.038 -0.017 12.679 -0.059 0.022 -15.586 0.079
-0.007 0.009 0.074 -0.059 12.840 -0.100 0.079 -15.801
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.095 0.083 -0.026 0.039 0.033 -0.010
0.580 0.140 0.089 0.075 -0.016 0.017 0.015 -0.004
0.095 0.089 2.277 -0.025 0.109 0.285 -0.017 0.076
0.083 0.075 -0.025 2.256 -0.090 -0.017 0.265 -0.061
-0.026 -0.016 0.109 -0.090 2.501 0.076 -0.061 0.430
0.039 0.017 0.285 -0.017 0.076 0.040 -0.005 0.022
0.033 0.015 -0.017 0.265 -0.061 -0.005 0.036 -0.017
-0.010 -0.004 0.076 -0.061 0.430 0.022 -0.017 0.082
------------------------ 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 689.16780 939.46894 -741.17892 -65.88051 -51.58947 -370.49238
Hartree 1350.42811 1390.36440 118.41620 -42.90858 -29.13532 -243.44374
E(xc) -203.56688 -203.03492 -203.84773 -0.04301 -0.04914 -0.36714
Local -2619.10232 -2890.85976 37.63657 106.71548 76.85563 595.91573
n-local 16.10689 15.71694 17.02410 0.28385 -0.62795 -0.61468
augment 7.33431 6.95421 7.34645 0.02784 0.28886 0.98690
Kinetic 747.30616 727.95478 752.41918 1.31471 3.86551 18.17078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7928808 -5.9023498 -4.6510932 -0.4902192 -0.3918634 0.1554655
in kB -7.6790449 -9.4566111 -7.4518761 -0.7854181 -0.6278346 0.2490834
external PRESSURE = -8.1958440 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
-----------------------------------------------------------------------------------------------
-.498E+02 0.158E+03 0.788E+02 0.522E+02 -.169E+03 -.884E+02 -.170E+01 0.113E+02 0.934E+01 -.619E-04 -.366E-03 -.680E-04
-.930E+02 -.679E+02 -.550E+02 0.890E+02 0.674E+02 0.758E+02 0.431E+01 -.167E+00 -.210E+02 0.114E-03 0.302E-03 -.455E-03
0.104E+03 0.628E+02 -.107E+03 -.111E+03 -.650E+02 0.114E+03 0.676E+01 0.276E+01 -.728E+01 -.130E-03 0.927E-05 0.434E-03
0.155E+03 -.128E+03 0.659E+02 -.193E+03 0.137E+03 -.626E+02 0.388E+02 -.101E+02 -.385E+01 -.394E-03 -.107E-03 0.488E-03
0.763E+02 0.163E+03 -.696E+01 -.781E+02 -.165E+03 0.699E+01 0.138E+01 0.223E+01 0.361E-01 0.324E-04 -.131E-03 0.183E-03
-.148E+03 0.652E+02 0.586E+02 0.152E+03 -.666E+02 -.599E+02 -.375E+01 0.188E+01 0.144E+01 0.185E-03 -.744E-03 -.248E-03
0.290E+02 -.710E+02 -.139E+03 -.280E+02 0.745E+02 0.142E+03 -.798E+00 -.363E+01 -.227E+01 -.994E-04 0.239E-03 0.117E-03
-.366E+02 -.143E+03 0.603E+02 0.359E+02 0.146E+03 -.611E+02 0.831E+00 -.254E+01 0.462E+00 -.116E-03 0.817E-03 -.327E-03
0.292E+01 0.398E+02 -.334E+02 -.262E+01 -.419E+02 0.356E+02 -.245E+00 0.217E+01 -.224E+01 0.123E-06 -.731E-04 0.974E-04
0.323E+02 0.279E+02 0.323E+02 -.341E+02 -.289E+02 -.345E+02 0.190E+01 0.998E+00 0.226E+01 0.211E-04 -.257E-04 0.314E-05
-.233E+02 0.996E+01 0.477E+02 0.240E+02 -.101E+02 -.506E+02 -.825E+00 0.148E+00 0.300E+01 0.182E-04 -.265E-04 -.707E-04
-.402E+02 0.230E+02 -.207E+02 0.424E+02 -.241E+02 0.225E+02 -.227E+01 0.124E+01 -.186E+01 0.360E-04 -.731E-05 0.323E-04
0.290E+02 -.818E+01 -.439E+02 -.310E+02 0.831E+01 0.461E+02 0.204E+01 -.129E+00 -.240E+01 0.207E-05 0.249E-04 0.185E-04
-.218E+02 -.287E+02 -.330E+02 0.241E+02 0.299E+02 0.337E+02 -.265E+01 -.138E+01 -.654E+00 -.509E-04 0.523E-04 0.754E-04
0.273E+01 -.359E+02 -.197E+02 -.398E+01 0.378E+02 0.218E+02 0.128E+01 -.190E+01 -.216E+01 -.553E-04 0.712E-04 0.160E-04
0.123E+02 -.156E+02 0.415E+02 -.137E+02 0.157E+02 -.436E+02 0.168E+01 0.157E+00 0.235E+01 -.597E-05 0.611E-04 -.408E-04
-.325E+02 -.234E+02 0.145E+02 0.347E+02 0.242E+02 -.151E+02 -.269E+01 -.980E+00 0.676E+00 -.526E-04 0.286E-05 -.357E-04
-.376E+02 -.287E+02 0.776E+02 0.416E+02 0.298E+02 -.827E+02 -.485E+01 -.111E+01 0.568E+01 -.996E-04 -.970E-06 0.134E-03
-----------------------------------------------------------------------------------------------
-.392E+02 -.995E+00 0.185E+02 -.497E-13 0.711E-14 0.000E+00 0.392E+02 0.101E+01 -.185E+02 -.656E-03 0.982E-04 0.354E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71230 2.58037 4.91754 0.635597 0.139169 -0.244035
5.81005 5.04744 5.17111 0.284061 -0.587939 -0.194689
2.64536 3.64282 6.25129 -0.272707 0.565345 0.227521
1.65479 6.03946 5.28408 0.821460 -0.192728 -0.512597
3.25720 2.29018 5.59007 -0.392503 -0.072696 0.066995
6.08679 3.46467 4.71501 -0.269904 0.431970 0.176881
2.34326 5.24569 6.58129 0.262416 -0.118932 0.031511
5.75062 6.58057 4.54577 0.185726 -0.062831 -0.373976
3.38517 1.25369 6.65961 0.061472 0.069305 -0.060387
2.34860 1.80993 4.50319 0.063249 0.029203 0.061842
6.47944 3.40449 3.26959 -0.087757 0.029267 0.144730
7.14755 2.88837 5.58834 -0.047905 0.076202 -0.011423
1.36789 5.30596 7.71426 0.079741 -0.004836 -0.274255
3.65202 5.91989 6.90464 -0.300262 -0.257037 0.025147
5.14127 7.48555 5.56207 0.032276 -0.029124 -0.047782
4.85444 6.50861 3.31511 0.277284 0.185679 0.277805
7.14543 7.08688 4.18369 -0.542216 -0.210190 0.069407
2.31868 6.17062 4.55391 -0.790027 0.010172 0.637305
-----------------------------------------------------------------------------------
total drift: 0.007480 0.019144 0.000661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2753899389 eV
energy without entropy= -90.3013725229 energy(sigma->0) = -90.28405080
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.219
2 1.236 2.955 0.005 4.196
3 1.231 2.981 0.004 4.216
4 1.251 2.916 0.011 4.177
5 0.670 0.961 0.321 1.951
6 0.669 0.938 0.291 1.898
7 0.671 0.940 0.283 1.894
8 0.685 0.959 0.194 1.839
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.148 0.001 0.000 0.148
17 0.146 0.001 0.000 0.146
18 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 9.14 15.64 1.11 25.90
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): 163.036
User time (sec): 161.760
System time (sec): 1.276
Elapsed time (sec): 163.297
Maximum memory used (kb): 888760.
Average memory used (kb): N/A
Minor page faults: 152201
Major page faults: 0
Voluntary context switches: 4915