./iterations/neb0_image03_iter178_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 04:47:30
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 0.460 0.262 0.493- 6 1.64 5 1.64
2 0.530 0.493 0.373- 6 1.64 8 1.65
3 0.308 0.349 0.700- 5 1.64 7 1.65
4 0.324 0.610 0.619- 18 0.97 7 1.67
5 0.325 0.236 0.583- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.583 0.350 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.504 0.732- 14 1.49 13 1.50 3 1.65 4 1.67
8 0.558 0.656 0.364- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.339 0.103 0.649- 5 1.49
10 0.206 0.240 0.492- 5 1.50
11 0.640 0.271 0.320- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.516 0.729- 7 1.50
14 0.319 0.537 0.865- 7 1.49
15 0.433 0.725 0.326- 8 1.48
16 0.661 0.681 0.259- 8 1.49
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.656 0.565- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460096100 0.262045430 0.493490450
0.529803130 0.493071480 0.372689490
0.307696490 0.349352790 0.700319740
0.324070590 0.610104820 0.619156590
0.324894180 0.236208660 0.582511400
0.583206340 0.350223750 0.431647200
0.262016520 0.504247190 0.731814330
0.558223860 0.655635310 0.363517080
0.338619380 0.103383950 0.648515530
0.205684530 0.239586350 0.492057810
0.639578100 0.271334750 0.319517160
0.683383610 0.375156680 0.538875460
0.112800000 0.515550680 0.728536920
0.319154590 0.536546510 0.865169420
0.432619440 0.725002400 0.326044250
0.661052710 0.681112570 0.258557090
0.608328880 0.707725580 0.493837080
0.258857750 0.656229180 0.564800810
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)
0.46009610 0.26204543 0.49349045
0.52980313 0.49307148 0.37268949
0.30769649 0.34935279 0.70031974
0.32407059 0.61010482 0.61915659
0.32489418 0.23620866 0.58251140
0.58320634 0.35022375 0.43164720
0.26201652 0.50424719 0.73181433
0.55822386 0.65563531 0.36351708
0.33861938 0.10338395 0.64851553
0.20568453 0.23958635 0.49205781
0.63957810 0.27133475 0.31951716
0.68338361 0.37515668 0.53887546
0.11280000 0.51555068 0.72853692
0.31915459 0.53654651 0.86516942
0.43261944 0.72500240 0.32604425
0.66105271 0.68111257 0.25855709
0.60832888 0.70772558 0.49383708
0.25885775 0.65622918 0.56480081
position of ions in cartesian coordinates (Angst):
4.60096100 2.62045430 4.93490450
5.29803130 4.93071480 3.72689490
3.07696490 3.49352790 7.00319740
3.24070590 6.10104820 6.19156590
3.24894180 2.36208660 5.82511400
5.83206340 3.50223750 4.31647200
2.62016520 5.04247190 7.31814330
5.58223860 6.55635310 3.63517080
3.38619380 1.03383950 6.48515530
2.05684530 2.39586350 4.92057810
6.39578100 2.71334750 3.19517160
6.83383610 3.75156680 5.38875460
1.12800000 5.15550680 7.28536920
3.19154590 5.36546510 8.65169420
4.32619440 7.25002400 3.26044250
6.61052710 6.81112570 2.58557090
6.08328880 7.07725580 4.93837080
2.58857750 6.56229180 5.64800810
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3642091E+03 (-0.1432399E+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 = 877.53351066
-Hartree energ DENC = -2672.14288633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81342170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00078747
eigenvalues EBANDS = -273.71898581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.20909074 eV
energy without entropy = 364.20987821 energy(sigma->0) = 364.20935323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640580E+03 (-0.3540088E+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 = 877.53351066
-Hartree energ DENC = -2672.14288633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81342170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00400288
eigenvalues EBANDS = -637.78175662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.15111028 eV
energy without entropy = 0.14710740 energy(sigma->0) = 0.14977599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9621332E+02 (-0.9590061E+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 = 877.53351066
-Hartree energ DENC = -2672.14288633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81342170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02396956
eigenvalues EBANDS = -734.01504547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06221189 eV
energy without entropy = -96.08618145 energy(sigma->0) = -96.07020175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4197607E+01 (-0.4186109E+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 = 877.53351066
-Hartree energ DENC = -2672.14288633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81342170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02757268
eigenvalues EBANDS = -738.21625580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25981910 eV
energy without entropy = -100.28739178 energy(sigma->0) = -100.26900999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8271883E-01 (-0.8268333E-01)
number of electron 50.0000134 magnetization
augmentation part 2.6712878 magnetization
Broyden mixing:
rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2672.14288633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81342170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02722465
eigenvalues EBANDS = -738.29862660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34253793 eV
energy without entropy = -100.36976258 energy(sigma->0) = -100.35161281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8621963E+01 (-0.3096848E+01)
number of electron 50.0000112 magnetization
augmentation part 2.1096808 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2775.55051193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56528383
PAW double counting = 3102.36879117 -3040.78022157
entropy T*S EENTRO = 0.03009970
eigenvalues EBANDS = -631.52267832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72057527 eV
energy without entropy = -91.75067497 energy(sigma->0) = -91.73060850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8409230E+00 (-0.1808820E+00)
number of electron 50.0000110 magnetization
augmentation part 2.0227852 magnetization
Broyden mixing:
rms(total) = 0.48396E+00 rms(broyden)= 0.48389E+00
rms(prec ) = 0.59282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1338 1.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2802.30345755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67132723
PAW double counting = 4725.32971351 -4663.85147431
entropy T*S EENTRO = 0.03103985
eigenvalues EBANDS = -605.92546283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87965225 eV
energy without entropy = -90.91069210 energy(sigma->0) = -90.88999887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3963135E+00 (-0.5552366E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0446450 magnetization
Broyden mixing:
rms(total) = 0.16987E+00 rms(broyden)= 0.16984E+00
rms(prec ) = 0.23544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
2.1703 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2817.84340919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92381451
PAW double counting = 5440.46142463 -5378.98705640
entropy T*S EENTRO = 0.02696971
eigenvalues EBANDS = -591.23374391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48333879 eV
energy without entropy = -90.51030850 energy(sigma->0) = -90.49232870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9774667E-01 (-0.1256073E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0483703 magnetization
Broyden mixing:
rms(total) = 0.45034E-01 rms(broyden)= 0.45010E-01
rms(prec ) = 0.92219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.3454 1.1232 1.1232 1.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2833.83773790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93603924
PAW double counting = 5730.56107245 -5669.13998020
entropy T*S EENTRO = 0.02368190
eigenvalues EBANDS = -576.09732946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38559212 eV
energy without entropy = -90.40927401 energy(sigma->0) = -90.39348608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7863651E-02 (-0.4960450E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0394289 magnetization
Broyden mixing:
rms(total) = 0.35640E-01 rms(broyden)= 0.35624E-01
rms(prec ) = 0.64492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
2.0998 1.8184 0.9463 1.1304 1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2841.30099182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26152174
PAW double counting = 5767.00724472 -5705.59971201
entropy T*S EENTRO = 0.02224095
eigenvalues EBANDS = -568.93669389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37772847 eV
energy without entropy = -90.39996942 energy(sigma->0) = -90.38514212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3067399E-02 (-0.1147631E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0441025 magnetization
Broyden mixing:
rms(total) = 0.13712E-01 rms(broyden)= 0.13700E-01
rms(prec ) = 0.39707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
2.6004 2.1101 1.0450 1.0450 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2842.82552415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23390022
PAW double counting = 5722.88995089 -5661.45159958
entropy T*S EENTRO = 0.02287779
eigenvalues EBANDS = -567.41906289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38079587 eV
energy without entropy = -90.40367365 energy(sigma->0) = -90.38842179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2298342E-02 (-0.6067555E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0428658 magnetization
Broyden mixing:
rms(total) = 0.13735E-01 rms(broyden)= 0.13732E-01
rms(prec ) = 0.27071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
2.6839 2.6071 0.9019 1.1464 1.1464 1.0496 1.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2846.73403568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36387111
PAW double counting = 5727.45336694 -5666.00985217
entropy T*S EENTRO = 0.02177150
eigenvalues EBANDS = -563.64687775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38309421 eV
energy without entropy = -90.40486571 energy(sigma->0) = -90.39035137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3649890E-02 (-0.4348725E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0418017 magnetization
Broyden mixing:
rms(total) = 0.86394E-02 rms(broyden)= 0.86311E-02
rms(prec ) = 0.16843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
2.9589 2.5438 1.3542 1.1490 1.1490 0.9270 1.0259 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2848.19362570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36976010
PAW double counting = 5712.24188464 -5650.78959370
entropy T*S EENTRO = 0.02010538
eigenvalues EBANDS = -562.20393667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38674410 eV
energy without entropy = -90.40684948 energy(sigma->0) = -90.39344589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3595733E-02 (-0.1502982E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0415489 magnetization
Broyden mixing:
rms(total) = 0.75507E-02 rms(broyden)= 0.75483E-02
rms(prec ) = 0.12229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6193
3.7809 2.4753 2.1134 1.1662 1.1662 0.9601 0.9243 0.9937 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.13556016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38535640
PAW double counting = 5714.37184208 -5652.91442454
entropy T*S EENTRO = 0.01917800
eigenvalues EBANDS = -561.28539346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39033983 eV
energy without entropy = -90.40951783 energy(sigma->0) = -90.39673250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1910907E-02 (-0.4188074E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0416588 magnetization
Broyden mixing:
rms(total) = 0.34898E-02 rms(broyden)= 0.34885E-02
rms(prec ) = 0.68191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
5.3139 2.7685 2.3508 1.0424 1.0424 1.1810 1.1810 0.9302 1.1160 1.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.70172580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39338711
PAW double counting = 5712.53898819 -5651.08111295
entropy T*S EENTRO = 0.01890522
eigenvalues EBANDS = -560.72935435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39225074 eV
energy without entropy = -90.41115595 energy(sigma->0) = -90.39855248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2284500E-02 (-0.5594465E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0418632 magnetization
Broyden mixing:
rms(total) = 0.30584E-02 rms(broyden)= 0.30555E-02
rms(prec ) = 0.46724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
5.6290 2.7283 2.3359 1.0710 1.0710 1.1336 1.1336 1.1526 1.1526 0.9016
0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.81823917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38489781
PAW double counting = 5712.77750743 -5651.31955615
entropy T*S EENTRO = 0.01874946
eigenvalues EBANDS = -560.60655648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39453524 eV
energy without entropy = -90.41328470 energy(sigma->0) = -90.40078506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4952347E-03 (-0.6929033E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0419460 magnetization
Broyden mixing:
rms(total) = 0.16681E-02 rms(broyden)= 0.16676E-02
rms(prec ) = 0.30189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
5.9515 2.7888 2.4089 1.1370 1.1370 1.1996 1.1996 1.1164 1.1164 0.9356
0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.85297846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38403117
PAW double counting = 5712.16409898 -5650.70614765
entropy T*S EENTRO = 0.01849167
eigenvalues EBANDS = -560.57118803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39503047 eV
energy without entropy = -90.41352214 energy(sigma->0) = -90.40119436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 766
total energy-change (2. order) :-0.7328807E-03 (-0.1971009E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0416393 magnetization
Broyden mixing:
rms(total) = 0.16795E-02 rms(broyden)= 0.16775E-02
rms(prec ) = 0.25056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
6.8710 3.4058 2.5490 2.1535 1.1177 1.1177 1.1201 1.1201 0.9708 0.9708
0.8697 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.87274446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38285957
PAW double counting = 5713.29359271 -5651.83627721
entropy T*S EENTRO = 0.01818756
eigenvalues EBANDS = -560.55004337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39576335 eV
energy without entropy = -90.41395091 energy(sigma->0) = -90.40182587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3247316E-03 (-0.5161604E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0417932 magnetization
Broyden mixing:
rms(total) = 0.78874E-03 rms(broyden)= 0.78850E-03
rms(prec ) = 0.12285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
7.4546 3.8558 2.6094 2.1649 1.1026 1.1026 1.2441 1.1326 1.1326 0.9859
0.9859 0.9444 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.83325413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37944108
PAW double counting = 5712.91586263 -5651.45848451
entropy T*S EENTRO = 0.01813005
eigenvalues EBANDS = -560.58644506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39608808 eV
energy without entropy = -90.41421814 energy(sigma->0) = -90.40213143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9934228E-04 (-0.1263756E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0418202 magnetization
Broyden mixing:
rms(total) = 0.39802E-03 rms(broyden)= 0.39773E-03
rms(prec ) = 0.73995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9914
7.8887 4.5537 2.7982 2.4493 1.9807 1.1088 1.1088 1.1381 1.1381 0.9422
0.9422 1.1051 0.8990 0.9091 0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.82336413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37917528
PAW double counting = 5713.09685320 -5651.63933094
entropy T*S EENTRO = 0.01807791
eigenvalues EBANDS = -560.59626059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39618743 eV
energy without entropy = -90.41426533 energy(sigma->0) = -90.40221339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.8964256E-04 (-0.2910000E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0418589 magnetization
Broyden mixing:
rms(total) = 0.64664E-03 rms(broyden)= 0.64622E-03
rms(prec ) = 0.86174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
8.0451 4.6515 2.7866 2.5015 1.9379 1.0846 1.0846 1.1621 1.1621 0.9516
0.9516 1.1459 0.8478 0.8478 0.8923 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.79952784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37842315
PAW double counting = 5712.90520229 -5651.44745660
entropy T*S EENTRO = 0.01802710
eigenvalues EBANDS = -560.61960702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39627707 eV
energy without entropy = -90.41430417 energy(sigma->0) = -90.40228610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1064293E-04 (-0.2335520E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0418690 magnetization
Broyden mixing:
rms(total) = 0.37472E-03 rms(broyden)= 0.37462E-03
rms(prec ) = 0.52936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9469
8.1982 4.9011 2.8276 2.3234 2.1967 1.1715 1.1715 1.0902 1.0902 1.2265
1.2265 1.0165 1.0165 1.0273 0.8771 0.8680 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.80214156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37852213
PAW double counting = 5712.81469597 -5651.35705036
entropy T*S EENTRO = 0.01796865
eigenvalues EBANDS = -560.61694438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39628771 eV
energy without entropy = -90.41425636 energy(sigma->0) = -90.40227726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1192174E-04 (-0.1658930E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0418340 magnetization
Broyden mixing:
rms(total) = 0.58041E-03 rms(broyden)= 0.57981E-03
rms(prec ) = 0.74971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9094
8.2316 5.0428 2.8928 2.3493 2.3493 1.1668 1.1668 1.0760 1.0760 0.9525
0.9525 1.0738 1.0738 1.1232 1.0462 1.0462 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.80772514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37899365
PAW double counting = 5712.99770316 -5651.54019088
entropy T*S EENTRO = 0.01787918
eigenvalues EBANDS = -560.61162144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39629963 eV
energy without entropy = -90.41417881 energy(sigma->0) = -90.40225936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9458054E-06 (-0.3431147E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0418340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.53351066
-Hartree energ DENC = -2849.80204787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37881978
PAW double counting = 5713.04141072 -5651.58381077
entropy T*S EENTRO = 0.01789870
eigenvalues EBANDS = -560.61723300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39630058 eV
energy without entropy = -90.41419928 energy(sigma->0) = -90.40226681
--------------------------------------------------------------------------------------------------------
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 -79.6330 2 -79.5561 3 -79.6362 4 -79.6976 5 -93.0808
6 -93.0092 7 -93.0404 8 -92.6384 9 -39.5823 10 -39.5605
11 -39.5590 12 -39.5927 13 -39.6549 14 -39.6044 15 -39.7162
16 -39.5571 17 -39.5505 18 -44.1027
E-fermi : -5.7240 XC(G=0): -2.6613 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2430 2.00000
2 -23.9608 2.00000
3 -23.6232 2.00000
4 -23.2913 2.00000
5 -14.0495 2.00000
6 -13.2982 2.00000
7 -12.4924 2.00000
8 -11.5121 2.00000
9 -10.4485 2.00000
10 -9.9214 2.00000
11 -9.3951 2.00000
12 -9.1798 2.00000
13 -8.9962 2.00000
14 -8.7466 2.00000
15 -8.2162 2.00000
16 -8.0479 2.00000
17 -7.8145 2.00000
18 -7.5540 2.00000
19 -7.2444 2.00000
20 -6.9111 2.00000
21 -6.6665 2.00000
22 -6.3925 2.00002
23 -6.3078 2.00029
24 -6.1013 2.02266
25 -5.8815 1.97365
26 -0.0889 0.00000
27 0.2157 0.00000
28 0.5689 0.00000
29 0.6587 0.00000
30 0.7197 0.00000
31 1.1431 0.00000
32 1.4506 0.00000
33 1.5305 0.00000
34 1.6494 0.00000
35 1.6796 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2434 2.00000
2 -23.9613 2.00000
3 -23.6237 2.00000
4 -23.2918 2.00000
5 -14.0497 2.00000
6 -13.2986 2.00000
7 -12.4928 2.00000
8 -11.5127 2.00000
9 -10.4473 2.00000
10 -9.9226 2.00000
11 -9.3970 2.00000
12 -9.1796 2.00000
13 -8.9954 2.00000
14 -8.7475 2.00000
15 -8.2169 2.00000
16 -8.0482 2.00000
17 -7.8152 2.00000
18 -7.5541 2.00000
19 -7.2461 2.00000
20 -6.9124 2.00000
21 -6.6672 2.00000
22 -6.3943 2.00002
23 -6.3091 2.00028
24 -6.0974 2.02396
25 -5.8867 1.98690
26 0.0457 0.00000
27 0.2849 0.00000
28 0.5123 0.00000
29 0.6144 0.00000
30 0.7363 0.00000
31 0.9624 0.00000
32 1.2852 0.00000
33 1.4440 0.00000
34 1.6705 0.00000
35 1.7504 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2435 2.00000
2 -23.9614 2.00000
3 -23.6237 2.00000
4 -23.2917 2.00000
5 -14.0493 2.00000
6 -13.2985 2.00000
7 -12.4938 2.00000
8 -11.5128 2.00000
9 -10.4457 2.00000
10 -9.9226 2.00000
11 -9.3980 2.00000
12 -9.1821 2.00000
13 -8.9947 2.00000
14 -8.7442 2.00000
15 -8.2169 2.00000
16 -8.0512 2.00000
17 -7.8171 2.00000
18 -7.5559 2.00000
19 -7.2437 2.00000
20 -6.9147 2.00000
21 -6.6649 2.00000
22 -6.3938 2.00002
23 -6.3034 2.00033
24 -6.1047 2.02155
25 -5.8793 1.96759
26 -0.0517 0.00000
27 0.2682 0.00000
28 0.5002 0.00000
29 0.6670 0.00000
30 0.9159 0.00000
31 1.0444 0.00000
32 1.1172 0.00000
33 1.5712 0.00000
34 1.6170 0.00000
35 1.6988 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2436 2.00000
2 -23.9613 2.00000
3 -23.6236 2.00000
4 -23.2917 2.00000
5 -14.0498 2.00000
6 -13.2983 2.00000
7 -12.4930 2.00000
8 -11.5127 2.00000
9 -10.4484 2.00000
10 -9.9218 2.00000
11 -9.3959 2.00000
12 -9.1811 2.00000
13 -8.9947 2.00000
14 -8.7487 2.00000
15 -8.2144 2.00000
16 -8.0501 2.00000
17 -7.8148 2.00000
18 -7.5549 2.00000
19 -7.2468 2.00000
20 -6.9113 2.00000
21 -6.6656 2.00000
22 -6.3933 2.00002
23 -6.3091 2.00028
24 -6.1023 2.02232
25 -5.8823 1.97564
26 -0.0455 0.00000
27 0.2340 0.00000
28 0.5254 0.00000
29 0.6913 0.00000
30 0.7611 0.00000
31 1.0899 0.00000
32 1.2766 0.00000
33 1.5147 0.00000
34 1.5237 0.00000
35 1.7517 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2434 2.00000
2 -23.9613 2.00000
3 -23.6236 2.00000
4 -23.2918 2.00000
5 -14.0493 2.00000
6 -13.2984 2.00000
7 -12.4938 2.00000
8 -11.5130 2.00000
9 -10.4442 2.00000
10 -9.9233 2.00000
11 -9.3995 2.00000
12 -9.1814 2.00000
13 -8.9934 2.00000
14 -8.7446 2.00000
15 -8.2171 2.00000
16 -8.0511 2.00000
17 -7.8173 2.00000
18 -7.5553 2.00000
19 -7.2445 2.00000
20 -6.9152 2.00000
21 -6.6647 2.00000
22 -6.3944 2.00002
23 -6.3042 2.00032
24 -6.1000 2.02309
25 -5.8837 1.97929
26 0.0652 0.00000
27 0.3135 0.00000
28 0.5476 0.00000
29 0.6250 0.00000
30 0.8159 0.00000
31 1.0232 0.00000
32 1.1767 0.00000
33 1.3595 0.00000
34 1.4547 0.00000
35 1.6748 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2434 2.00000
2 -23.9612 2.00000
3 -23.6237 2.00000
4 -23.2918 2.00000
5 -14.0494 2.00000
6 -13.2982 2.00000
7 -12.4940 2.00000
8 -11.5128 2.00000
9 -10.4453 2.00000
10 -9.9226 2.00000
11 -9.3984 2.00000
12 -9.1829 2.00000
13 -8.9924 2.00000
14 -8.7457 2.00000
15 -8.2145 2.00000
16 -8.0529 2.00000
17 -7.8168 2.00000
18 -7.5561 2.00000
19 -7.2453 2.00000
20 -6.9140 2.00000
21 -6.6633 2.00000
22 -6.3939 2.00002
23 -6.3041 2.00032
24 -6.1050 2.02147
25 -5.8792 1.96728
26 -0.0428 0.00000
27 0.2757 0.00000
28 0.5735 0.00000
29 0.6927 0.00000
30 0.8417 0.00000
31 1.0557 0.00000
32 1.2636 0.00000
33 1.3779 0.00000
34 1.5493 0.00000
35 1.6469 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2434 2.00000
2 -23.9613 2.00000
3 -23.6236 2.00000
4 -23.2918 2.00000
5 -14.0498 2.00000
6 -13.2983 2.00000
7 -12.4931 2.00000
8 -11.5127 2.00000
9 -10.4470 2.00000
10 -9.9226 2.00000
11 -9.3973 2.00000
12 -9.1804 2.00000
13 -8.9935 2.00000
14 -8.7489 2.00000
15 -8.2145 2.00000
16 -8.0500 2.00000
17 -7.8149 2.00000
18 -7.5541 2.00000
19 -7.2477 2.00000
20 -6.9118 2.00000
21 -6.6657 2.00000
22 -6.3943 2.00002
23 -6.3098 2.00028
24 -6.0974 2.02396
25 -5.8868 1.98706
26 0.0482 0.00000
27 0.2950 0.00000
28 0.5612 0.00000
29 0.6511 0.00000
30 0.8144 0.00000
31 1.0251 0.00000
32 1.2409 0.00000
33 1.3750 0.00000
34 1.4790 0.00000
35 1.6724 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2430 2.00000
2 -23.9609 2.00000
3 -23.6233 2.00000
4 -23.2913 2.00000
5 -14.0493 2.00000
6 -13.2980 2.00000
7 -12.4938 2.00000
8 -11.5125 2.00000
9 -10.4435 2.00000
10 -9.9232 2.00000
11 -9.3995 2.00000
12 -9.1818 2.00000
13 -8.9911 2.00000
14 -8.7456 2.00000
15 -8.2142 2.00000
16 -8.0524 2.00000
17 -7.8166 2.00000
18 -7.5547 2.00000
19 -7.2458 2.00000
20 -6.9140 2.00000
21 -6.6627 2.00000
22 -6.3942 2.00002
23 -6.3044 2.00032
24 -6.0997 2.02320
25 -5.8831 1.97776
26 0.0591 0.00000
27 0.3153 0.00000
28 0.5748 0.00000
29 0.6549 0.00000
30 0.9127 0.00000
31 1.0876 0.00000
32 1.2098 0.00000
33 1.3638 0.00000
34 1.4006 0.00000
35 1.6909 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
13.674 -16.754 -0.031 -0.013 0.006 0.039 0.017 -0.007
-16.754 20.557 0.039 0.017 -0.007 -0.050 -0.021 0.009
-0.031 0.039 -10.237 0.026 -0.049 12.644 -0.035 0.066
-0.013 0.017 0.026 -10.246 0.067 -0.035 12.655 -0.090
0.006 -0.007 -0.049 0.067 -10.322 0.066 -0.090 12.756
0.039 -0.050 12.644 -0.035 0.066 -15.534 0.048 -0.088
0.017 -0.021 -0.035 12.655 -0.090 0.048 -15.549 0.121
-0.007 0.009 0.066 -0.090 12.756 -0.088 0.121 -15.686
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.107 0.045 -0.019 0.043 0.018 -0.008
0.582 0.140 0.100 0.043 -0.019 0.019 0.008 -0.003
0.107 0.100 2.282 -0.054 0.099 0.285 -0.036 0.067
0.045 0.043 -0.054 2.309 -0.136 -0.036 0.298 -0.092
-0.019 -0.019 0.099 -0.136 2.452 0.067 -0.092 0.400
0.043 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.008 -0.003 0.067 -0.092 0.400 0.019 -0.026 0.074
------------------------ 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 -85.60106 925.12706 38.00542 26.67776 -156.06084 -613.23804
Hartree 672.39308 1370.61612 806.78331 16.19377 -77.08928 -457.58282
E(xc) -204.19801 -203.56150 -204.31812 0.00298 -0.26240 -0.25018
Local -1168.50983 -2852.57651 -1431.92091 -46.55348 219.91129 1065.90403
n-local 15.57104 16.73739 16.91187 -0.57790 -0.27672 0.74169
augment 7.49825 6.65424 7.60334 0.36547 0.72521 -0.11473
Kinetic 752.32034 726.31323 756.40730 3.64727 13.21815 4.53052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9931228 -3.1569281 -2.9947376 -0.2441299 0.1654156 -0.0095398
in kB -4.7955136 -5.0579586 -4.7981007 -0.3911393 0.2650251 -0.0152844
external PRESSURE = -4.8838576 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
-----------------------------------------------------------------------------------------------
-.413E+02 0.159E+03 0.517E+02 0.437E+02 -.172E+03 -.571E+02 -.249E+01 0.126E+02 0.540E+01 -.102E-02 0.477E-03 0.455E-03
-.150E+02 -.415E+02 0.130E+03 -.113E+01 0.383E+02 -.140E+03 0.161E+02 0.342E+01 0.993E+01 -.140E-02 0.491E-03 -.203E-03
0.491E+02 0.833E+02 -.162E+03 -.432E+02 -.913E+02 0.179E+03 -.590E+01 0.810E+01 -.173E+02 -.132E-02 0.188E-02 0.542E-03
-.122E+02 -.158E+03 -.777E+01 0.508E+02 0.159E+03 0.957E+01 -.386E+02 -.143E+01 -.153E+01 -.632E-03 0.529E-03 0.153E-02
0.983E+02 0.145E+03 0.634E+01 -.101E+03 -.148E+03 -.673E+01 0.248E+01 0.248E+01 0.299E+00 -.396E-03 -.631E-03 -.580E-03
-.157E+03 0.640E+02 0.332E+02 0.161E+03 -.647E+02 -.335E+02 -.386E+01 0.610E+00 0.320E+00 -.875E-03 0.134E-02 -.181E-03
0.967E+02 -.562E+02 -.134E+03 -.989E+02 0.579E+02 0.137E+03 0.223E+01 -.166E+01 -.215E+01 -.762E-03 0.235E-02 0.589E-03
-.488E+02 -.141E+03 0.489E+02 0.500E+02 0.145E+03 -.489E+02 -.110E+01 -.361E+01 0.118E+00 -.843E-03 -.111E-02 0.219E-03
0.442E+01 0.456E+02 -.203E+02 -.412E+01 -.484E+02 0.217E+02 -.301E+00 0.283E+01 -.141E+01 -.141E-03 -.126E-03 0.837E-04
0.440E+02 0.155E+02 0.272E+02 -.464E+02 -.154E+02 -.290E+02 0.247E+01 -.561E-01 0.188E+01 -.527E-04 0.664E-04 0.751E-04
-.294E+02 0.283E+02 0.363E+02 0.307E+02 -.301E+02 -.387E+02 -.120E+01 0.171E+01 0.243E+01 -.866E-04 0.138E-03 -.160E-04
-.451E+02 0.116E+01 -.269E+02 0.472E+02 -.629E+00 0.292E+02 -.211E+01 -.517E+00 -.228E+01 0.241E-04 0.131E-03 0.152E-03
0.495E+02 -.836E+01 -.125E+02 -.525E+02 0.855E+01 0.124E+02 0.308E+01 -.222E+00 0.489E-01 0.133E-03 0.174E-03 0.910E-04
-.643E+01 -.149E+02 -.471E+02 0.765E+01 0.156E+02 0.499E+02 -.124E+01 -.687E+00 -.288E+01 -.154E-03 0.156E-03 -.735E-04
0.240E+02 -.302E+02 0.210E+02 -.267E+02 0.317E+02 -.218E+02 0.265E+01 -.149E+01 0.807E+00 -.154E-03 -.126E-03 0.348E-04
-.297E+02 -.185E+02 0.301E+02 0.318E+02 0.190E+02 -.323E+02 -.213E+01 -.531E+00 0.218E+01 -.115E-03 -.100E-03 -.425E-04
-.243E+02 -.284E+02 -.238E+02 0.253E+02 0.295E+02 0.266E+02 -.102E+01 -.109E+01 -.274E+01 -.159E-03 -.757E-04 0.125E-03
0.690E+02 -.613E+02 0.520E+02 -.746E+02 0.655E+02 -.570E+02 0.551E+01 -.416E+01 0.485E+01 0.160E-03 -.213E-03 0.444E-03
-----------------------------------------------------------------------------------------------
0.255E+02 -.163E+02 0.200E+01 0.284E-13 0.711E-13 0.497E-13 -.255E+02 0.163E+02 -.201E+01 -.780E-02 0.534E-02 0.324E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60096 2.62045 4.93490 -0.122642 -0.026071 0.033953
5.29803 4.93071 3.72689 -0.033656 0.130900 -0.072697
3.07696 3.49353 7.00320 -0.004245 0.107834 -0.024152
3.24071 6.10105 6.19157 0.062466 -0.195622 0.267383
3.24894 2.36209 5.82511 -0.016533 -0.079121 -0.088844
5.83206 3.50224 4.31647 -0.035138 -0.076464 0.010079
2.62017 5.04247 7.31814 -0.004295 0.057920 -0.010243
5.58224 6.55635 3.63517 0.120757 -0.118693 0.100308
3.38619 1.03384 6.48516 -0.002034 0.077091 -0.009944
2.05685 2.39586 4.92058 0.097366 0.018431 0.034813
6.39578 2.71335 3.19517 0.067907 -0.044306 -0.043773
6.83384 3.75157 5.38875 0.052490 0.011529 0.038940
1.12800 5.15551 7.28537 0.054066 -0.035428 0.030524
3.19155 5.36547 8.65169 -0.016597 0.021661 -0.054488
4.32619 7.25002 3.26044 -0.140727 0.020021 -0.021707
6.61053 6.81113 2.58557 0.014363 0.020111 -0.048319
6.08329 7.07726 4.93837 0.010902 0.016402 0.019469
2.58858 6.56229 5.64801 -0.104449 0.093804 -0.161304
-----------------------------------------------------------------------------------
total drift: 0.004317 0.009910 -0.006306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3963005785 eV
energy without entropy= -90.4141992819 energy(sigma->0) = -90.40226681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.220
2 1.234 2.974 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.245 2.944 0.011 4.200
5 0.669 0.954 0.308 1.931
6 0.670 0.963 0.315 1.947
7 0.674 0.956 0.294 1.924
8 0.687 0.979 0.202 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.305
User time (sec): 161.421
System time (sec): 0.884
Elapsed time (sec): 162.395
Maximum memory used (kb): 887064.
Average memory used (kb): N/A
Minor page faults: 134422
Major page faults: 0
Voluntary context switches: 2975