iterations/neb0_image03_iter8_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 20:49:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.235 0.479- 5 1.62 6 1.64
2 0.560 0.469 0.375- 6 1.67 8 1.72
3 0.332 0.373 0.663- 7 1.66 5 1.68
4 0.305 0.643 0.600- 18 0.95 7 1.70
5 0.330 0.238 0.563- 9 1.47 10 1.48 1 1.62 3 1.68
6 0.603 0.319 0.436- 11 1.49 12 1.49 1 1.64 2 1.67
7 0.273 0.520 0.713- 14 1.49 13 1.51 3 1.66 4 1.70
8 0.513 0.633 0.390- 16 1.48 17 1.51 2 1.72
9 0.324 0.120 0.652- 5 1.47
10 0.215 0.248 0.472- 5 1.48
11 0.671 0.242 0.328- 6 1.49
12 0.691 0.337 0.555- 6 1.49
13 0.125 0.499 0.724- 7 1.51
14 0.344 0.543 0.842- 7 1.49
15 0.375 0.737 0.358-
16 0.585 0.698 0.278- 8 1.48
17 0.574 0.683 0.518- 8 1.51
18 0.324 0.734 0.584- 4 0.95
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)
0.468556460 0.235477420 0.478670610
0.560066680 0.468654020 0.375063030
0.331814020 0.372905540 0.663480330
0.304582990 0.643155810 0.600108070
0.329978950 0.238074790 0.563385630
0.602641950 0.318927840 0.436136460
0.273498680 0.520021490 0.712612870
0.512820930 0.633141480 0.389641670
0.324395700 0.120364710 0.652091390
0.214741660 0.247595980 0.471644740
0.670655440 0.242034690 0.328466710
0.690724510 0.337445390 0.555046560
0.124686490 0.499426100 0.724347940
0.343619240 0.542824010 0.842465120
0.374873100 0.737028650 0.357993580
0.584645220 0.698420160 0.277776460
0.574213410 0.682576810 0.518009250
0.323570720 0.734443100 0.584117580
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)
0.46855646 0.23547742 0.47867061
0.56006668 0.46865402 0.37506303
0.33181402 0.37290554 0.66348033
0.30458299 0.64315581 0.60010807
0.32997895 0.23807479 0.56338563
0.60264195 0.31892784 0.43613646
0.27349868 0.52002149 0.71261287
0.51282093 0.63314148 0.38964167
0.32439570 0.12036471 0.65209139
0.21474166 0.24759598 0.47164474
0.67065544 0.24203469 0.32846671
0.69072451 0.33744539 0.55504656
0.12468649 0.49942610 0.72434794
0.34361924 0.54282401 0.84246512
0.37487310 0.73702865 0.35799358
0.58464522 0.69842016 0.27777646
0.57421341 0.68257681 0.51800925
0.32357072 0.73444310 0.58411758
position of ions in cartesian coordinates (Angst):
4.68556460 2.35477420 4.78670610
5.60066680 4.68654020 3.75063030
3.31814020 3.72905540 6.63480330
3.04582990 6.43155810 6.00108070
3.29978950 2.38074790 5.63385630
6.02641950 3.18927840 4.36136460
2.73498680 5.20021490 7.12612870
5.12820930 6.33141480 3.89641670
3.24395700 1.20364710 6.52091390
2.14741660 2.47595980 4.71644740
6.70655440 2.42034690 3.28466710
6.90724510 3.37445390 5.55046560
1.24686490 4.99426100 7.24347940
3.43619240 5.42824010 8.42465120
3.74873100 7.37028650 3.57993580
5.84645220 6.98420160 2.77776460
5.74213410 6.82576810 5.18009250
3.23570720 7.34443100 5.84117580
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4072 (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) : 0.3634792E+03 (-0.1425137E+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 = 876.42200151
-Hartree energ DENC = -2679.35206195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45073812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01366346
eigenvalues EBANDS = -265.75262650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.47920571 eV
energy without entropy = 363.49286917 energy(sigma->0) = 363.48376019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3584710E+03 (-0.3456797E+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 = 876.42200151
-Hartree energ DENC = -2679.35206195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45073812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00386166
eigenvalues EBANDS = -624.24113383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.00822349 eV
energy without entropy = 5.00436184 energy(sigma->0) = 5.00693628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9894027E+02 (-0.9854484E+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 = 876.42200151
-Hartree energ DENC = -2679.35206195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45073812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01282848
eigenvalues EBANDS = -723.19036809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.93204394 eV
energy without entropy = -93.94487243 energy(sigma->0) = -93.93632010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4708418E+01 (-0.4693947E+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 = 876.42200151
-Hartree energ DENC = -2679.35206195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45073812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -727.89755350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.64046197 eV
energy without entropy = -98.65205783 energy(sigma->0) = -98.64432726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1001245E+00 (-0.1000799E+00)
number of electron 49.9999946 magnetization
augmentation part 2.6927773 magnetization
Broyden mixing:
rms(total) = 0.21640E+01 rms(broyden)= 0.21628E+01
rms(prec ) = 0.26861E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2679.35206195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45073812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -727.99767800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.74058648 eV
energy without entropy = -98.75218233 energy(sigma->0) = -98.74445176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8626723E+01 (-0.3155037E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1143219 magnetization
Broyden mixing:
rms(total) = 0.11231E+01 rms(broyden)= 0.11227E+01
rms(prec ) = 0.12565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2781.15061994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.11687409
PAW double counting = 2997.52166935 -2935.89617214
entropy T*S EENTRO = 0.01810570
eigenvalues EBANDS = -622.78087344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11386367 eV
energy without entropy = -90.13196938 energy(sigma->0) = -90.11989891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7656319E+00 (-0.1736840E+00)
number of electron 49.9999951 magnetization
augmentation part 2.0326940 magnetization
Broyden mixing:
rms(total) = 0.47656E+00 rms(broyden)= 0.47650E+00
rms(prec ) = 0.58549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
1.1368 1.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2803.94275494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.97008049
PAW double counting = 4421.22340201 -4359.67918469
entropy T*S EENTRO = 0.02047796
eigenvalues EBANDS = -600.99740530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34823177 eV
energy without entropy = -89.36870973 energy(sigma->0) = -89.35505776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3755311E+00 (-0.5949072E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0541821 magnetization
Broyden mixing:
rms(total) = 0.17145E+00 rms(broyden)= 0.17143E+00
rms(prec ) = 0.23422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
2.1555 1.0972 1.0972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2818.48382943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16112313
PAW double counting = 5043.75742795 -4982.21669314
entropy T*S EENTRO = 0.02109273
eigenvalues EBANDS = -587.26897459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97270065 eV
energy without entropy = -88.99379339 energy(sigma->0) = -88.97973157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9034691E-01 (-0.1395894E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0549316 magnetization
Broyden mixing:
rms(total) = 0.44839E-01 rms(broyden)= 0.44811E-01
rms(prec ) = 0.87682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.3459 1.0747 1.0747 1.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2834.50949506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17344257
PAW double counting = 5289.85080994 -5228.37274450
entropy T*S EENTRO = 0.02522724
eigenvalues EBANDS = -572.10674664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88235375 eV
energy without entropy = -88.90758099 energy(sigma->0) = -88.89076283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.7900929E-02 (-0.3065083E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0475396 magnetization
Broyden mixing:
rms(total) = 0.30900E-01 rms(broyden)= 0.30888E-01
rms(prec ) = 0.58020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
2.2822 2.2822 0.9732 1.1512 1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2841.56907552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47906182
PAW double counting = 5313.16003278 -5251.69429361
entropy T*S EENTRO = 0.02758253
eigenvalues EBANDS = -565.33491352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87445282 eV
energy without entropy = -88.90203535 energy(sigma->0) = -88.88364700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5010971E-02 (-0.1788575E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0532628 magnetization
Broyden mixing:
rms(total) = 0.24085E-01 rms(broyden)= 0.24061E-01
rms(prec ) = 0.40890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
2.3769 2.3769 1.0951 1.0951 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2844.23012938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47379604
PAW double counting = 5252.27485404 -5190.77182114
entropy T*S EENTRO = 0.02661909
eigenvalues EBANDS = -562.70993514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87946379 eV
energy without entropy = -88.90608288 energy(sigma->0) = -88.88833682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2866479E-03 (-0.4552419E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0506798 magnetization
Broyden mixing:
rms(total) = 0.16564E-01 rms(broyden)= 0.16561E-01
rms(prec ) = 0.29801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
2.5091 2.5091 1.1046 1.1046 0.8920 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2845.90824950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55078904
PAW double counting = 5266.68286234 -5205.18534395
entropy T*S EENTRO = 0.02702667
eigenvalues EBANDS = -561.10341443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87917714 eV
energy without entropy = -88.90620381 energy(sigma->0) = -88.88818603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2638885E-02 (-0.6455939E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0490538 magnetization
Broyden mixing:
rms(total) = 0.98183E-02 rms(broyden)= 0.98036E-02
rms(prec ) = 0.19340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.7234 2.4730 1.6823 1.1277 1.1277 0.9630 0.8493 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2847.26614220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57702867
PAW double counting = 5262.68570575 -5201.18161924
entropy T*S EENTRO = 0.02723371
eigenvalues EBANDS = -559.78117542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88181603 eV
energy without entropy = -88.90904974 energy(sigma->0) = -88.89089393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3167442E-02 (-0.1455784E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0503125 magnetization
Broyden mixing:
rms(total) = 0.10370E-01 rms(broyden)= 0.10368E-01
rms(prec ) = 0.15850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
3.1468 2.6132 2.0338 0.9072 0.9072 1.1161 1.1161 0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2848.29237349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58682298
PAW double counting = 5260.60854754 -5199.09741885
entropy T*S EENTRO = 0.02718743
eigenvalues EBANDS = -558.77490178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88498347 eV
energy without entropy = -88.91217090 energy(sigma->0) = -88.89404595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1684950E-02 (-0.1084084E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0496914 magnetization
Broyden mixing:
rms(total) = 0.31713E-02 rms(broyden)= 0.31648E-02
rms(prec ) = 0.71365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
4.1767 2.6554 1.9932 0.9448 0.9448 1.0845 1.0845 1.0372 0.9413 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.07083284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60266469
PAW double counting = 5259.96519908 -5198.45494705
entropy T*S EENTRO = 0.02699869
eigenvalues EBANDS = -558.01290369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88666842 eV
energy without entropy = -88.91366711 energy(sigma->0) = -88.89566798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1855249E-02 (-0.2968043E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0495618 magnetization
Broyden mixing:
rms(total) = 0.25374E-02 rms(broyden)= 0.25361E-02
rms(prec ) = 0.48912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
5.0270 2.5510 2.4163 1.4622 0.9293 0.9293 1.0640 1.0640 0.9760 0.9760
0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.38253343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60102478
PAW double counting = 5259.58200075 -5198.07145674
entropy T*S EENTRO = 0.02702039
eigenvalues EBANDS = -557.70173212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88852367 eV
energy without entropy = -88.91554406 energy(sigma->0) = -88.89753046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1555982E-02 (-0.1429107E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0494079 magnetization
Broyden mixing:
rms(total) = 0.17299E-02 rms(broyden)= 0.17296E-02
rms(prec ) = 0.28760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8043
6.3136 2.9513 2.4373 1.8510 0.9398 0.9398 1.1238 1.1238 1.2064 1.0299
0.8674 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.64733617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60435257
PAW double counting = 5261.35715288 -5199.84814030
entropy T*S EENTRO = 0.02704606
eigenvalues EBANDS = -557.44030740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89007965 eV
energy without entropy = -88.91712571 energy(sigma->0) = -88.89909500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.6835328E-03 (-0.1077096E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0497155 magnetization
Broyden mixing:
rms(total) = 0.10122E-02 rms(broyden)= 0.10100E-02
rms(prec ) = 0.15967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
6.7439 3.1332 2.5446 2.0843 1.4101 0.9442 0.9442 1.0755 1.0755 0.9941
0.9941 0.8971 0.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.58734613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59733287
PAW double counting = 5259.77142196 -5198.26176981
entropy T*S EENTRO = 0.02709638
eigenvalues EBANDS = -557.49465116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89076318 eV
energy without entropy = -88.91785956 energy(sigma->0) = -88.89979531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2228339E-03 (-0.1743740E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0496985 magnetization
Broyden mixing:
rms(total) = 0.60541E-03 rms(broyden)= 0.60499E-03
rms(prec ) = 0.88976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8683
7.0635 3.5578 2.3869 2.3869 1.5073 1.5073 0.9429 0.9429 1.1210 1.1210
0.9698 0.9454 0.9454 0.7578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.58189002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59685451
PAW double counting = 5260.03830679 -5198.52862405
entropy T*S EENTRO = 0.02707052
eigenvalues EBANDS = -557.49985646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89098602 eV
energy without entropy = -88.91805653 energy(sigma->0) = -88.90000952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1323538E-03 (-0.3334341E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0495582 magnetization
Broyden mixing:
rms(total) = 0.68112E-03 rms(broyden)= 0.68030E-03
rms(prec ) = 0.91559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
7.1589 4.0592 2.5424 2.3246 1.8942 0.9485 0.9485 1.0926 1.0926 1.1483
1.1483 0.9732 0.7933 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.59438134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59744939
PAW double counting = 5260.53712391 -5199.02754567
entropy T*S EENTRO = 0.02706314
eigenvalues EBANDS = -557.48798051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89111837 eV
energy without entropy = -88.91818151 energy(sigma->0) = -88.90013942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3121550E-04 (-0.3119595E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0495794 magnetization
Broyden mixing:
rms(total) = 0.34222E-03 rms(broyden)= 0.34207E-03
rms(prec ) = 0.45966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
7.6086 4.3564 2.6171 2.4794 1.8195 1.2694 1.2694 0.9451 0.9451 1.1032
1.1032 1.0736 1.0736 0.9568 0.9568 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.58543697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59717998
PAW double counting = 5260.52138661 -5199.01173919
entropy T*S EENTRO = 0.02707368
eigenvalues EBANDS = -557.49676640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89114959 eV
energy without entropy = -88.91822327 energy(sigma->0) = -88.90017415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2523885E-04 (-0.1030343E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0496455 magnetization
Broyden mixing:
rms(total) = 0.35336E-03 rms(broyden)= 0.35284E-03
rms(prec ) = 0.45091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
7.7440 4.5268 2.6536 2.6536 1.6591 1.6591 0.9484 0.9484 1.1464 1.1464
1.1519 1.1519 0.9454 0.9454 0.7930 0.8767 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.57417003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59663702
PAW double counting = 5260.30539280 -5198.79567159
entropy T*S EENTRO = 0.02707710
eigenvalues EBANDS = -557.50759282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89117483 eV
energy without entropy = -88.91825192 energy(sigma->0) = -88.90020052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1064639E-04 (-0.1712952E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0496355 magnetization
Broyden mixing:
rms(total) = 0.24072E-03 rms(broyden)= 0.24069E-03
rms(prec ) = 0.30706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9119
7.8686 4.7998 3.0543 2.5829 2.2099 1.9292 1.1447 1.1447 0.9432 0.9432
1.0877 1.0877 1.0449 1.0449 0.9309 0.9309 0.8837 0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.57754865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59678690
PAW double counting = 5260.28319011 -5198.77355103
entropy T*S EENTRO = 0.02707820
eigenvalues EBANDS = -557.50429370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89118547 eV
energy without entropy = -88.91826367 energy(sigma->0) = -88.90021154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.4256819E-05 (-0.2052047E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0496355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.42200151
-Hartree energ DENC = -2849.58421381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59718540
PAW double counting = 5260.38377576 -5198.87422430
entropy T*S EENTRO = 0.02707743
eigenvalues EBANDS = -557.49794291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89118973 eV
energy without entropy = -88.91826716 energy(sigma->0) = -88.90021554
--------------------------------------------------------------------------------------------------------
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 -79.8075 2 -79.6352 3 -79.4356 4 -79.5843 5 -93.1853
6 -93.2223 7 -93.1783 8 -93.2263 9 -39.8617 10 -39.8154
11 -39.7452 12 -39.6766 13 -39.4054 14 -39.4727 15 -39.3350
16 -39.3815 17 -39.6457 18 -44.3908
E-fermi : -5.5920 XC(G=0): -2.6680 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1474 2.00000
2 -23.8629 2.00000
3 -23.3445 2.00000
4 -23.1550 2.00000
5 -14.1462 2.00000
6 -13.5289 2.00000
7 -12.7646 2.00000
8 -11.5979 2.00000
9 -10.4570 2.00000
10 -9.8184 2.00000
11 -9.3905 2.00000
12 -9.1552 2.00000
13 -8.8706 2.00000
14 -8.5478 2.00000
15 -8.3411 2.00000
16 -8.0093 2.00000
17 -7.6923 2.00000
18 -7.3070 2.00000
19 -6.9825 2.00000
20 -6.8832 2.00000
21 -6.7996 2.00000
22 -6.3341 2.00000
23 -6.0573 2.00485
24 -5.8066 2.06229
25 -5.7363 1.93418
26 -1.1662 -0.00000
27 0.0907 0.00000
28 0.4484 0.00000
29 0.5806 0.00000
30 0.6580 0.00000
31 0.9149 0.00000
32 1.2987 0.00000
33 1.3980 0.00000
34 1.5443 0.00000
35 1.6110 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.8634 2.00000
3 -23.3450 2.00000
4 -23.1556 2.00000
5 -14.1464 2.00000
6 -13.5293 2.00000
7 -12.7648 2.00000
8 -11.5983 2.00000
9 -10.4561 2.00000
10 -9.8190 2.00000
11 -9.3929 2.00000
12 -9.1557 2.00000
13 -8.8702 2.00000
14 -8.5471 2.00000
15 -8.3415 2.00000
16 -8.0100 2.00000
17 -7.6939 2.00000
18 -7.3085 2.00000
19 -6.9840 2.00000
20 -6.8839 2.00000
21 -6.8012 2.00000
22 -6.3351 2.00000
23 -6.0533 2.00527
24 -5.8107 2.06462
25 -5.7382 1.94061
26 -1.1610 -0.00000
27 0.2558 0.00000
28 0.4739 0.00000
29 0.6202 0.00000
30 0.6566 0.00000
31 0.7724 0.00000
32 1.0627 0.00000
33 1.4384 0.00000
34 1.4579 0.00000
35 1.6028 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.8635 2.00000
3 -23.3449 2.00000
4 -23.1556 2.00000
5 -14.1449 2.00000
6 -13.5300 2.00000
7 -12.7674 2.00000
8 -11.5988 2.00000
9 -10.4516 2.00000
10 -9.8181 2.00000
11 -9.3915 2.00000
12 -9.1605 2.00000
13 -8.8697 2.00000
14 -8.5511 2.00000
15 -8.3422 2.00000
16 -8.0120 2.00000
17 -7.6940 2.00000
18 -7.3073 2.00000
19 -6.9845 2.00000
20 -6.8757 2.00000
21 -6.7981 2.00000
22 -6.3360 2.00000
23 -6.0591 2.00468
24 -5.8086 2.06348
25 -5.7322 1.92043
26 -1.1323 -0.00000
27 0.0643 0.00000
28 0.3517 0.00000
29 0.5715 0.00000
30 0.6027 0.00000
31 1.0453 0.00000
32 1.1814 0.00000
33 1.3385 0.00000
34 1.5088 0.00000
35 1.6298 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1479 2.00000
2 -23.8635 2.00000
3 -23.3449 2.00000
4 -23.1555 2.00000
5 -14.1464 2.00000
6 -13.5292 2.00000
7 -12.7649 2.00000
8 -11.5985 2.00000
9 -10.4569 2.00000
10 -9.8189 2.00000
11 -9.3916 2.00000
12 -9.1560 2.00000
13 -8.8703 2.00000
14 -8.5485 2.00000
15 -8.3405 2.00000
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17 -7.6928 2.00000
18 -7.3086 2.00000
19 -6.9832 2.00000
20 -6.8826 2.00000
21 -6.8006 2.00000
22 -6.3349 2.00000
23 -6.0581 2.00478
24 -5.8084 2.06334
25 -5.7372 1.93714
26 -1.1655 -0.00000
27 0.2379 0.00000
28 0.3997 0.00000
29 0.5434 0.00000
30 0.6674 0.00000
31 0.9890 0.00000
32 1.1089 0.00000
33 1.4090 0.00000
34 1.5202 0.00000
35 1.6020 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1479 2.00000
2 -23.8634 2.00000
3 -23.3450 2.00000
4 -23.1555 2.00000
5 -14.1448 2.00000
6 -13.5301 2.00000
7 -12.7674 2.00000
8 -11.5987 2.00000
9 -10.4503 2.00000
10 -9.8183 2.00000
11 -9.3933 2.00000
12 -9.1607 2.00000
13 -8.8690 2.00000
14 -8.5501 2.00000
15 -8.3420 2.00000
16 -8.0119 2.00000
17 -7.6949 2.00000
18 -7.3077 2.00000
19 -6.9855 2.00000
20 -6.8757 2.00000
21 -6.7988 2.00000
22 -6.3363 2.00000
23 -6.0543 2.00516
24 -5.8116 2.06508
25 -5.7337 1.92557
26 -1.1304 -0.00000
27 0.1418 0.00000
28 0.4825 0.00000
29 0.5401 0.00000
30 0.7347 0.00000
31 0.8884 0.00000
32 1.0959 0.00000
33 1.3055 0.00000
34 1.4615 0.00000
35 1.5384 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.8635 2.00000
3 -23.3448 2.00000
4 -23.1556 2.00000
5 -14.1449 2.00000
6 -13.5299 2.00000
7 -12.7674 2.00000
8 -11.5989 2.00000
9 -10.4511 2.00000
10 -9.8183 2.00000
11 -9.3920 2.00000
12 -9.1609 2.00000
13 -8.8688 2.00000
14 -8.5514 2.00000
15 -8.3409 2.00000
16 -8.0131 2.00000
17 -7.6939 2.00000
18 -7.3081 2.00000
19 -6.9845 2.00000
20 -6.8744 2.00000
21 -6.7982 2.00000
22 -6.3361 2.00000
23 -6.0589 2.00470
24 -5.8095 2.06398
25 -5.7326 1.92173
26 -1.1315 -0.00000
27 0.0875 0.00000
28 0.4247 0.00000
29 0.6005 0.00000
30 0.7371 0.00000
31 0.9049 0.00000
32 1.0195 0.00000
33 1.2885 0.00000
34 1.5049 0.00000
35 1.6399 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.8634 2.00000
3 -23.3450 2.00000
4 -23.1555 2.00000
5 -14.1464 2.00000
6 -13.5293 2.00000
7 -12.7648 2.00000
8 -11.5985 2.00000
9 -10.4556 2.00000
10 -9.8191 2.00000
11 -9.3934 2.00000
12 -9.1561 2.00000
13 -8.8694 2.00000
14 -8.5474 2.00000
15 -8.3404 2.00000
16 -8.0111 2.00000
17 -7.6938 2.00000
18 -7.3091 2.00000
19 -6.9840 2.00000
20 -6.8827 2.00000
21 -6.8011 2.00000
22 -6.3349 2.00000
23 -6.0531 2.00528
24 -5.8118 2.06516
25 -5.7385 1.94135
26 -1.1602 -0.00000
27 0.3299 0.00000
28 0.4938 0.00000
29 0.5851 0.00000
30 0.6829 0.00000
31 0.8921 0.00000
32 1.1576 0.00000
33 1.2375 0.00000
34 1.4399 0.00000
35 1.5663 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1474 2.00000
2 -23.8630 2.00000
3 -23.3446 2.00000
4 -23.1551 2.00000
5 -14.1447 2.00000
6 -13.5297 2.00000
7 -12.7671 2.00000
8 -11.5985 2.00000
9 -10.4497 2.00000
10 -9.8182 2.00000
11 -9.3935 2.00000
12 -9.1607 2.00000
13 -8.8677 2.00000
14 -8.5499 2.00000
15 -8.3405 2.00000
16 -8.0127 2.00000
17 -7.6944 2.00000
18 -7.3078 2.00000
19 -6.9848 2.00000
20 -6.8741 2.00000
21 -6.7980 2.00000
22 -6.3357 2.00000
23 -6.0535 2.00524
24 -5.8122 2.06539
25 -5.7337 1.92569
26 -1.1290 -0.00000
27 0.1543 0.00000
28 0.5262 0.00000
29 0.5482 0.00000
30 0.7593 0.00000
31 0.9610 0.00000
32 1.2244 0.00000
33 1.3112 0.00000
34 1.3793 0.00000
35 1.5810 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
13.698 -16.785 -0.040 -0.021 0.004 0.051 0.027 -0.005
-16.785 20.598 0.051 0.027 -0.005 -0.065 -0.034 0.007
-0.040 0.051 -10.268 0.012 -0.038 12.686 -0.016 0.051
-0.021 0.027 0.012 -10.271 0.062 -0.016 12.691 -0.082
0.004 -0.005 -0.038 0.062 -10.374 0.051 -0.082 12.828
0.051 -0.065 12.686 -0.016 0.051 -15.594 0.022 -0.068
0.027 -0.034 -0.016 12.691 -0.082 0.022 -15.600 0.111
-0.005 0.007 0.051 -0.082 12.828 -0.068 0.111 -15.785
total augmentation occupancy for first ion, spin component: 1
3.034 0.586 0.144 0.076 -0.016 0.058 0.030 -0.006
0.586 0.143 0.130 0.068 -0.013 0.026 0.014 -0.003
0.144 0.130 2.273 -0.022 0.074 0.280 -0.016 0.051
0.076 0.068 -0.022 2.301 -0.127 -0.016 0.288 -0.084
-0.016 -0.013 0.074 -0.127 2.491 0.051 -0.084 0.424
0.058 0.026 0.280 -0.016 0.051 0.039 -0.005 0.015
0.030 0.014 -0.016 0.288 -0.084 -0.005 0.042 -0.024
-0.006 -0.003 0.051 -0.084 0.424 0.015 -0.024 0.080
------------------------ 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 -68.60778 1110.77068 -165.74299 -80.29043 -59.17276 -613.46852
Hartree 700.51371 1494.88205 654.17444 -57.41331 -27.83528 -439.24645
E(xc) -203.28480 -202.05259 -203.41978 -0.09667 -0.14266 -0.41414
Local -1220.62681 -3143.33666 -1083.60094 140.72999 81.49762 1038.16346
n-local 14.01203 13.01930 14.98444 -0.65484 -0.43442 0.76661
augment 8.20603 5.90156 8.41130 0.06141 0.35871 0.53362
Kinetic 757.24808 700.87944 763.47333 1.77418 6.97493 11.89616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0064916 -12.4031499 -4.1871385 4.1103312 1.2461269 -1.7692668
in kB -8.0212874 -19.8720456 -6.7085384 6.5854795 1.9965163 -2.8346791
external PRESSURE = -11.5339571 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.178E+03 0.631E+02 0.324E+02 -.194E+03 -.719E+02 -.152E+01 0.162E+02 0.857E+01 -.107E-03 0.135E-03 -.116E-03
-.761E+02 -.488E+02 0.135E+03 0.792E+02 0.487E+02 -.150E+03 -.418E+01 0.100E+01 0.150E+02 0.810E-04 0.228E-03 -.523E-03
0.295E+02 0.513E+02 -.136E+03 -.180E+02 -.554E+02 0.146E+03 -.115E+02 0.398E+01 -.109E+02 -.177E-03 -.125E-03 -.306E-03
0.687E+02 -.124E+03 0.574E+01 -.731E+02 0.104E+03 -.201E+02 0.383E+01 0.174E+02 0.150E+02 0.180E-03 0.677E-04 0.383E-04
0.121E+03 0.130E+03 -.787E+01 -.123E+03 -.132E+03 0.750E+01 0.226E+01 0.319E+01 0.131E+01 0.542E-03 -.177E-03 -.457E-03
-.163E+03 0.621E+02 0.239E+02 0.166E+03 -.639E+02 -.229E+02 -.346E+01 0.261E+01 -.121E+01 -.754E-03 0.270E-03 -.179E-03
0.862E+02 -.492E+02 -.135E+03 -.887E+02 0.478E+02 0.140E+03 0.263E+01 0.199E+01 -.638E+01 -.501E-04 0.111E-03 0.748E-04
0.532E+01 -.118E+03 0.483E+02 0.292E+01 0.126E+03 -.488E+02 -.792E+01 -.752E+01 0.184E+00 0.131E-03 -.489E-03 -.280E-03
0.112E+02 0.414E+02 -.276E+02 -.114E+02 -.442E+02 0.297E+02 0.116E+00 0.256E+01 -.200E+01 -.102E-04 -.117E-04 -.470E-04
0.448E+02 0.126E+02 0.277E+02 -.475E+02 -.124E+02 -.299E+02 0.253E+01 -.236E+00 0.201E+01 0.443E-04 -.275E-04 0.343E-04
-.323E+02 0.270E+02 0.337E+02 0.337E+02 -.286E+02 -.360E+02 -.146E+01 0.166E+01 0.232E+01 -.341E-04 0.327E-04 -.683E-05
-.423E+02 0.313E+01 -.308E+02 0.441E+02 -.272E+01 0.333E+02 -.186E+01 -.394E+00 -.252E+01 -.280E-04 0.322E-04 -.485E-04
0.487E+02 -.510E+00 -.169E+02 -.514E+02 0.351E+00 0.171E+02 0.302E+01 0.474E+00 -.229E+00 -.943E-05 0.776E-05 0.164E-04
-.105E+02 -.120E+02 -.475E+02 0.118E+02 0.126E+02 0.501E+02 -.151E+01 -.413E+00 -.274E+01 -.690E-05 0.339E-04 0.131E-04
0.191E+02 -.264E+02 0.226E+02 -.193E+02 0.255E+02 -.225E+02 0.134E+01 -.122E+01 0.431E+00 0.733E-04 -.133E-04 -.675E-05
-.203E+02 -.270E+02 0.329E+02 0.221E+02 0.283E+02 -.355E+02 -.146E+01 -.144E+01 0.235E+01 -.346E-04 -.446E-04 0.279E-04
-.284E+02 -.278E+02 -.233E+02 0.294E+02 0.287E+02 0.256E+02 -.129E+01 -.993E+00 -.254E+01 -.255E-04 -.202E-04 -.698E-04
-.815E+01 -.102E+03 0.104E+02 0.101E+02 0.111E+03 -.118E+02 -.180E+01 -.868E+01 0.179E+01 0.375E-04 0.961E-04 -.237E-04
-----------------------------------------------------------------------------------------------
0.222E+02 -.302E+02 -.205E+02 -.115E-12 -.284E-13 0.870E-13 -.222E+02 0.302E+02 0.205E+02 -.147E-03 0.107E-03 -.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68556 2.35477 4.78671 0.207467 -0.301452 -0.227194
5.60067 4.68654 3.75063 -1.058179 0.935545 0.234566
3.31814 3.72906 6.63480 -0.026335 -0.119996 -0.653138
3.04583 6.43156 6.00108 -0.577348 -2.792824 0.677975
3.29979 2.38075 5.63386 -0.145445 1.241323 0.941764
6.02642 3.18928 4.36136 -0.177799 0.835001 -0.233130
2.73499 5.20021 7.12613 0.100132 0.496026 -0.573959
5.12821 6.33141 3.89642 0.322198 0.840075 -0.356689
3.24396 1.20365 6.52091 -0.014605 -0.227375 0.032316
2.14742 2.47596 4.71645 -0.151030 -0.078514 -0.164991
6.70655 2.42035 3.28467 -0.043274 0.100955 0.006787
6.90725 3.37445 5.55047 -0.036451 0.021826 -0.033767
1.24686 4.99426 7.24348 0.293276 0.315288 -0.001906
3.43619 5.42824 8.42465 -0.150576 0.215354 -0.126513
3.74873 7.37029 3.57994 1.173165 -2.068774 0.548731
5.84645 6.98420 2.77776 0.402336 -0.159842 -0.253218
5.74213 6.82577 5.18009 -0.287118 -0.145858 -0.167391
3.23571 7.34443 5.84118 0.169585 0.893242 0.349758
-----------------------------------------------------------------------------------
total drift: 0.000492 -0.000489 0.014684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8911897284 eV
energy without entropy= -88.9182671620 energy(sigma->0) = -88.90021554
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.986 0.005 4.226
2 1.234 2.930 0.004 4.168
3 1.234 2.958 0.004 4.196
4 1.224 2.980 0.007 4.211
5 0.673 0.954 0.301 1.928
6 0.671 0.941 0.296 1.908
7 0.662 0.909 0.279 1.850
8 0.673 0.881 0.167 1.720
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.126 0.000 0.000 0.126
16 0.152 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.156 0.007 0.000 0.163
--------------------------------------------------
tot 9.10 15.55 1.06 25.71
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): 165.355
User time (sec): 164.415
System time (sec): 0.940
Elapsed time (sec): 165.563
Maximum memory used (kb): 894628.
Average memory used (kb): N/A
Minor page faults: 162724
Major page faults: 0
Voluntary context switches: 2655