./iterations/neb0_image06_iter81_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 00:15:16
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 0.223 0.488- 6 1.64 5 1.65
2 0.543 0.469 0.409- 6 1.62 8 1.63
3 0.326 0.354 0.679- 7 1.64 5 1.64
4 0.365 0.587 0.548- 7 1.65 8 1.70
5 0.331 0.225 0.578- 9 1.48 10 1.48 3 1.64 1 1.65
6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.296 0.516 0.679- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.499 0.621 0.448- 17 1.49 16 1.50 2 1.63 4 1.70
9 0.327 0.104 0.663- 5 1.48
10 0.216 0.231 0.484- 5 1.48
11 0.655 0.269 0.319- 6 1.48
12 0.688 0.333 0.557- 6 1.48
13 0.148 0.540 0.673- 7 1.50
14 0.351 0.570 0.807- 7 1.49
15 0.368 0.789 0.429-
16 0.505 0.680 0.310- 8 1.50
17 0.598 0.694 0.533- 8 1.49
18 0.329 0.748 0.482-
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)
0.469277750 0.223474350 0.488431660
0.542765280 0.468971180 0.408728760
0.325988690 0.354395290 0.678863740
0.365388270 0.586729530 0.547792290
0.330989750 0.224832100 0.577686160
0.594100950 0.319593010 0.443917210
0.295711380 0.515950350 0.679164770
0.498906100 0.620917390 0.448278180
0.327272090 0.103879830 0.662889840
0.216300130 0.231413970 0.484029990
0.655360120 0.269481880 0.318868300
0.688429910 0.332605800 0.557340030
0.148116700 0.539839600 0.673414610
0.350967070 0.569958050 0.807015810
0.367969680 0.788902040 0.428608720
0.505292150 0.679944790 0.310441020
0.597906930 0.693765950 0.533267480
0.329343160 0.747862860 0.482319400
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)
0.46927775 0.22347435 0.48843166
0.54276528 0.46897118 0.40872876
0.32598869 0.35439529 0.67886374
0.36538827 0.58672953 0.54779229
0.33098975 0.22483210 0.57768616
0.59410095 0.31959301 0.44391721
0.29571138 0.51595035 0.67916477
0.49890610 0.62091739 0.44827818
0.32727209 0.10387983 0.66288984
0.21630013 0.23141397 0.48402999
0.65536012 0.26948188 0.31886830
0.68842991 0.33260580 0.55734003
0.14811670 0.53983960 0.67341461
0.35096707 0.56995805 0.80701581
0.36796968 0.78890204 0.42860872
0.50529215 0.67994479 0.31044102
0.59790693 0.69376595 0.53326748
0.32934316 0.74786286 0.48231940
position of ions in cartesian coordinates (Angst):
4.69277750 2.23474350 4.88431660
5.42765280 4.68971180 4.08728760
3.25988690 3.54395290 6.78863740
3.65388270 5.86729530 5.47792290
3.30989750 2.24832100 5.77686160
5.94100950 3.19593010 4.43917210
2.95711380 5.15950350 6.79164770
4.98906100 6.20917390 4.48278180
3.27272090 1.03879830 6.62889840
2.16300130 2.31413970 4.84029990
6.55360120 2.69481880 3.18868300
6.88429910 3.32605800 5.57340030
1.48116700 5.39839600 6.73414610
3.50967070 5.69958050 8.07015810
3.67969680 7.88902040 4.28608720
5.05292150 6.79944790 3.10441020
5.97906930 6.93765950 5.33267480
3.29343160 7.47862860 4.82319400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4058 (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) : 0.3763514E+03 (-0.1431481E+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 = 1153.60163341
-Hartree energ DENC = -2942.47364150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65678674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00723224
eigenvalues EBANDS = -268.15096584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.35139856 eV
energy without entropy = 376.35863080 energy(sigma->0) = 376.35380931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3726362E+03 (-0.3603073E+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 = 1153.60163341
-Hartree energ DENC = -2942.47364150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65678674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00553749
eigenvalues EBANDS = -640.79997851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71515562 eV
energy without entropy = 3.70961813 energy(sigma->0) = 3.71330979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9940046E+02 (-0.9908675E+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 = 1153.60163341
-Hartree energ DENC = -2942.47364150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65678674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01692443
eigenvalues EBANDS = -740.21182735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68530629 eV
energy without entropy = -95.70223072 energy(sigma->0) = -95.69094776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4519287E+01 (-0.4508352E+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 = 1153.60163341
-Hartree energ DENC = -2942.47364150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65678674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02042413
eigenvalues EBANDS = -744.73461378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20459302 eV
energy without entropy = -100.22501715 energy(sigma->0) = -100.21140106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9174239E-01 (-0.9170941E-01)
number of electron 50.0000012 magnetization
augmentation part 2.7057616 magnetization
Broyden mixing:
rms(total) = 0.22726E+01 rms(broyden)= 0.22717E+01
rms(prec ) = 0.27760E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -2942.47364150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65678674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02004110
eigenvalues EBANDS = -744.82597316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29633542 eV
energy without entropy = -100.31637652 energy(sigma->0) = -100.30301578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8673242E+01 (-0.3091357E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1389718 magnetization
Broyden mixing:
rms(total) = 0.11838E+01 rms(broyden)= 0.11834E+01
rms(prec ) = 0.13158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3045.58440624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.38967512
PAW double counting = 3158.49280257 -3096.88798236
entropy T*S EENTRO = 0.02333420
eigenvalues EBANDS = -638.29330131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62309341 eV
energy without entropy = -91.64642761 energy(sigma->0) = -91.63087148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8484668E+00 (-0.1707724E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0492133 magnetization
Broyden mixing:
rms(total) = 0.48222E+00 rms(broyden)= 0.48215E+00
rms(prec ) = 0.58759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
1.1165 1.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3072.97293019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53002000
PAW double counting = 4871.70056584 -4810.22493164
entropy T*S EENTRO = 0.02482245
eigenvalues EBANDS = -612.06895765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77462660 eV
energy without entropy = -90.79944905 energy(sigma->0) = -90.78290075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3854227E+00 (-0.5270101E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0688288 magnetization
Broyden mixing:
rms(total) = 0.16623E+00 rms(broyden)= 0.16622E+00
rms(prec ) = 0.22826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1871 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3089.14155670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79378221
PAW double counting = 5630.85216267 -5569.38203289
entropy T*S EENTRO = 0.02427990
eigenvalues EBANDS = -596.77262367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38920387 eV
energy without entropy = -90.41348378 energy(sigma->0) = -90.39729717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9151539E-01 (-0.1320788E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0709644 magnetization
Broyden mixing:
rms(total) = 0.42592E-01 rms(broyden)= 0.42571E-01
rms(prec ) = 0.87710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
2.3834 1.0917 1.0917 1.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3105.72078460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79925956
PAW double counting = 5936.57415004 -5875.15655662
entropy T*S EENTRO = 0.02347898
eigenvalues EBANDS = -581.05402045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29768848 eV
energy without entropy = -90.32116746 energy(sigma->0) = -90.30551481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9771002E-02 (-0.3992074E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0617450 magnetization
Broyden mixing:
rms(total) = 0.30012E-01 rms(broyden)= 0.30000E-01
rms(prec ) = 0.55495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6106
2.4068 2.4068 0.9462 1.1466 1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3114.92834076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15714414
PAW double counting = 5949.94085376 -5888.53455443
entropy T*S EENTRO = 0.02387728
eigenvalues EBANDS = -572.18368209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28791748 eV
energy without entropy = -90.31179477 energy(sigma->0) = -90.29587658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4455948E-02 (-0.1200860E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0686625 magnetization
Broyden mixing:
rms(total) = 0.16810E-01 rms(broyden)= 0.16798E-01
rms(prec ) = 0.32936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.5968 2.2485 1.0460 1.0460 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3117.16837567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10879021
PAW double counting = 5867.21216749 -5805.76179517
entropy T*S EENTRO = 0.02522909
eigenvalues EBANDS = -569.94517398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29237343 eV
energy without entropy = -90.31760252 energy(sigma->0) = -90.30078313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1404696E-02 (-0.2628938E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0668127 magnetization
Broyden mixing:
rms(total) = 0.11368E-01 rms(broyden)= 0.11366E-01
rms(prec ) = 0.23693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
3.0236 2.7405 1.2988 1.2988 0.9733 1.1261 1.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3119.37455752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19150013
PAW double counting = 5887.19838740 -5825.75147042
entropy T*S EENTRO = 0.02516750
eigenvalues EBANDS = -567.81958981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29377813 eV
energy without entropy = -90.31894563 energy(sigma->0) = -90.30216729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4670757E-02 (-0.3155472E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0671430 magnetization
Broyden mixing:
rms(total) = 0.96923E-02 rms(broyden)= 0.96865E-02
rms(prec ) = 0.15264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
3.3766 2.4393 2.0431 0.9182 1.1050 1.1050 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3121.21852659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19399028
PAW double counting = 5873.22556116 -5811.76543083
entropy T*S EENTRO = 0.02527160
eigenvalues EBANDS = -565.99609910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29844888 eV
energy without entropy = -90.32372049 energy(sigma->0) = -90.30687275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1638841E-02 (-0.5090651E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0661036 magnetization
Broyden mixing:
rms(total) = 0.56826E-02 rms(broyden)= 0.56817E-02
rms(prec ) = 0.98658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
4.3901 2.6405 2.1167 0.9647 1.0424 1.1358 1.1358 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.13484235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22721299
PAW double counting = 5887.04078119 -5825.58424113
entropy T*S EENTRO = 0.02568335
eigenvalues EBANDS = -565.11146638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30008772 eV
energy without entropy = -90.32577108 energy(sigma->0) = -90.30864884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3198764E-02 (-0.1072646E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0650641 magnetization
Broyden mixing:
rms(total) = 0.36641E-02 rms(broyden)= 0.36571E-02
rms(prec ) = 0.59066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8217
5.4736 2.6913 2.2893 1.5894 0.9531 0.9531 1.0907 1.0907 1.0428 1.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.73161676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23103484
PAW double counting = 5887.03601337 -5825.58171662
entropy T*S EENTRO = 0.02611746
eigenvalues EBANDS = -564.51990338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30328649 eV
energy without entropy = -90.32940395 energy(sigma->0) = -90.31199231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1734176E-02 (-0.1913145E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0652954 magnetization
Broyden mixing:
rms(total) = 0.28510E-02 rms(broyden)= 0.28506E-02
rms(prec ) = 0.41223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7963
5.9357 2.7477 2.3453 1.7081 1.0390 1.0390 1.0723 1.0723 0.8850 0.9573
0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.85701568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22903521
PAW double counting = 5888.20421385 -5826.75017374
entropy T*S EENTRO = 0.02614971
eigenvalues EBANDS = -564.39401462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30502067 eV
energy without entropy = -90.33117037 energy(sigma->0) = -90.31373723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5806023E-03 (-0.1155987E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0654775 magnetization
Broyden mixing:
rms(total) = 0.15285E-02 rms(broyden)= 0.15268E-02
rms(prec ) = 0.24424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
6.4941 2.9114 2.3963 2.0468 1.0672 1.0672 0.9531 1.0472 1.2137 1.2137
1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.84377363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22622690
PAW double counting = 5887.89885516 -5826.44463166
entropy T*S EENTRO = 0.02608916
eigenvalues EBANDS = -564.40515180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30560127 eV
energy without entropy = -90.33169042 energy(sigma->0) = -90.31429765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.8355948E-03 (-0.1496525E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0658170 magnetization
Broyden mixing:
rms(total) = 0.13881E-02 rms(broyden)= 0.13870E-02
rms(prec ) = 0.18379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
7.2329 3.5401 2.5927 2.1525 1.0549 1.0549 1.2981 1.0975 1.0975 0.9724
0.9724 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.75086024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21965257
PAW double counting = 5885.65212602 -5824.19749363
entropy T*S EENTRO = 0.02610043
eigenvalues EBANDS = -564.49274660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30643686 eV
energy without entropy = -90.33253729 energy(sigma->0) = -90.31513701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8227230E-04 (-0.1167911E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0658198 magnetization
Broyden mixing:
rms(total) = 0.11055E-02 rms(broyden)= 0.11054E-02
rms(prec ) = 0.14199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
7.3087 3.7556 2.6387 2.2098 1.5161 1.1037 1.1037 0.9220 0.9558 0.9558
1.0923 1.0923 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.75801358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21957120
PAW double counting = 5885.95382882 -5824.49935472
entropy T*S EENTRO = 0.02613752
eigenvalues EBANDS = -564.48547298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30651913 eV
energy without entropy = -90.33265666 energy(sigma->0) = -90.31523164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.9845407E-04 (-0.4513943E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0656589 magnetization
Broyden mixing:
rms(total) = 0.71677E-03 rms(broyden)= 0.71554E-03
rms(prec ) = 0.93762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
7.4748 4.0977 2.6287 2.2905 1.7500 1.0086 1.0086 1.0661 1.0661 1.0957
1.0957 1.0375 1.0375 0.9110 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.75744346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21973896
PAW double counting = 5886.41241429 -5824.95803102
entropy T*S EENTRO = 0.02616926
eigenvalues EBANDS = -564.48625023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30661759 eV
energy without entropy = -90.33278685 energy(sigma->0) = -90.31534068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3638027E-04 (-0.5524399E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0656465 magnetization
Broyden mixing:
rms(total) = 0.52056E-03 rms(broyden)= 0.52053E-03
rms(prec ) = 0.67010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
7.7572 4.3730 2.5947 2.5947 1.8299 1.0887 1.0887 1.1652 1.1652 1.1160
1.1160 0.9403 0.9912 0.9912 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.74883473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21950417
PAW double counting = 5886.35436079 -5824.89984484
entropy T*S EENTRO = 0.02615245
eigenvalues EBANDS = -564.49477640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30665397 eV
energy without entropy = -90.33280642 energy(sigma->0) = -90.31537145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3379350E-04 (-0.4705843E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0656378 magnetization
Broyden mixing:
rms(total) = 0.29664E-03 rms(broyden)= 0.29655E-03
rms(prec ) = 0.38389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9416
7.8714 4.7902 2.8706 2.3826 2.1647 1.5642 0.9645 0.9645 1.0836 1.0836
1.1214 1.1214 1.0749 1.0749 0.9805 0.9805 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.74908075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21967117
PAW double counting = 5886.46472273 -5825.01016327
entropy T*S EENTRO = 0.02616494
eigenvalues EBANDS = -564.49478719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30668776 eV
energy without entropy = -90.33285270 energy(sigma->0) = -90.31540941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1157417E-04 (-0.3222521E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0656160 magnetization
Broyden mixing:
rms(total) = 0.14417E-03 rms(broyden)= 0.14391E-03
rms(prec ) = 0.18236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
7.9643 5.0016 3.0101 2.5312 2.2191 1.7773 0.9697 0.9697 1.0896 1.0896
1.1704 1.1704 1.0847 1.0847 0.9300 0.9300 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.75546405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22005404
PAW double counting = 5886.46661802 -5825.01210663
entropy T*S EENTRO = 0.02617458
eigenvalues EBANDS = -564.48875989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30669934 eV
energy without entropy = -90.33287392 energy(sigma->0) = -90.31542420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.2447095E-05 (-0.1285388E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0656160 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.60163341
-Hartree energ DENC = -3122.75376907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21993520
PAW double counting = 5886.36755408 -5824.91302176
entropy T*S EENTRO = 0.02617571
eigenvalues EBANDS = -564.49036056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30670178 eV
energy without entropy = -90.33287750 energy(sigma->0) = -90.31542702
--------------------------------------------------------------------------------------------------------
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 -79.6816 2 -79.5598 3 -79.5695 4 -79.5554 5 -93.0594
6 -92.9975 7 -93.0549 8 -93.4015 9 -39.6636 10 -39.6131
11 -39.6977 12 -39.6640 13 -39.4858 14 -39.5171 15 -40.7323
16 -39.7963 17 -39.7783 18 -41.1414
E-fermi : -5.6745 XC(G=0): -2.5655 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.7419 2.00000
3 -23.6811 2.00000
4 -23.1033 2.00000
5 -14.3468 2.00000
6 -13.1319 2.00000
7 -12.9790 2.00000
8 -11.2781 2.00000
9 -10.7161 2.00000
10 -10.0094 2.00000
11 -9.5492 2.00000
12 -9.2386 2.00000
13 -9.1268 2.00000
14 -8.9424 2.00000
15 -8.4451 2.00000
16 -8.3570 2.00000
17 -8.0431 2.00000
18 -7.4778 2.00000
19 -7.4398 2.00000
20 -7.0107 2.00000
21 -6.9510 2.00000
22 -6.4609 2.00000
23 -6.1391 2.00492
24 -5.9581 2.06218
25 -5.8185 1.93339
26 0.0008 0.00000
27 0.2705 0.00000
28 0.4931 0.00000
29 0.6631 0.00000
30 0.8073 0.00000
31 1.3248 0.00000
32 1.3910 0.00000
33 1.5196 0.00000
34 1.5671 0.00000
35 1.6680 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2806 2.00000
2 -23.7425 2.00000
3 -23.6816 2.00000
4 -23.1039 2.00000
5 -14.3470 2.00000
6 -13.1323 2.00000
7 -12.9793 2.00000
8 -11.2786 2.00000
9 -10.7163 2.00000
10 -10.0090 2.00000
11 -9.5502 2.00000
12 -9.2394 2.00000
13 -9.1276 2.00000
14 -8.9423 2.00000
15 -8.4459 2.00000
16 -8.3573 2.00000
17 -8.0435 2.00000
18 -7.4787 2.00000
19 -7.4407 2.00000
20 -7.0117 2.00000
21 -6.9519 2.00000
22 -6.4615 2.00000
23 -6.1397 2.00486
24 -5.9574 2.06243
25 -5.8228 1.94700
26 0.1755 0.00000
27 0.2732 0.00000
28 0.4601 0.00000
29 0.6533 0.00000
30 0.8075 0.00000
31 1.0074 0.00000
32 1.3624 0.00000
33 1.4415 0.00000
34 1.5596 0.00000
35 1.7608 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2806 2.00000
2 -23.7425 2.00000
3 -23.6816 2.00000
4 -23.1037 2.00000
5 -14.3457 2.00000
6 -13.1364 2.00000
7 -12.9792 2.00000
8 -11.2704 2.00000
9 -10.7128 2.00000
10 -10.0194 2.00000
11 -9.5565 2.00000
12 -9.2472 2.00000
13 -9.1255 2.00000
14 -8.9430 2.00000
15 -8.4463 2.00000
16 -8.3313 2.00000
17 -8.0555 2.00000
18 -7.4687 2.00000
19 -7.4374 2.00000
20 -7.0160 2.00000
21 -6.9477 2.00000
22 -6.4672 2.00000
23 -6.1510 2.00385
24 -5.9645 2.05961
25 -5.8141 1.91828
26 0.0938 0.00000
27 0.3527 0.00000
28 0.5361 0.00000
29 0.5797 0.00000
30 0.9503 0.00000
31 1.2181 0.00000
32 1.2705 0.00000
33 1.4106 0.00000
34 1.5895 0.00000
35 1.7159 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2806 2.00000
2 -23.7425 2.00000
3 -23.6816 2.00000
4 -23.1037 2.00000
5 -14.3470 2.00000
6 -13.1322 2.00000
7 -12.9792 2.00000
8 -11.2785 2.00000
9 -10.7166 2.00000
10 -10.0097 2.00000
11 -9.5496 2.00000
12 -9.2390 2.00000
13 -9.1283 2.00000
14 -8.9426 2.00000
15 -8.4443 2.00000
16 -8.3575 2.00000
17 -8.0444 2.00000
18 -7.4787 2.00000
19 -7.4407 2.00000
20 -7.0119 2.00000
21 -6.9497 2.00000
22 -6.4618 2.00000
23 -6.1412 2.00471
24 -5.9587 2.06195
25 -5.8206 1.94009
26 0.1613 0.00000
27 0.2580 0.00000
28 0.5288 0.00000
29 0.6266 0.00000
30 0.8174 0.00000
31 0.8727 0.00000
32 1.3729 0.00000
33 1.5054 0.00000
34 1.6883 0.00000
35 1.7635 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2806 2.00000
2 -23.7425 2.00000
3 -23.6815 2.00000
4 -23.1037 2.00000
5 -14.3457 2.00000
6 -13.1366 2.00000
7 -12.9791 2.00000
8 -11.2704 2.00000
9 -10.7123 2.00000
10 -10.0187 2.00000
11 -9.5571 2.00000
12 -9.2475 2.00000
13 -9.1259 2.00000
14 -8.9424 2.00000
15 -8.4465 2.00000
16 -8.3310 2.00000
17 -8.0555 2.00000
18 -7.4686 2.00000
19 -7.4377 2.00000
20 -7.0162 2.00000
21 -6.9480 2.00000
22 -6.4666 2.00000
23 -6.1511 2.00385
24 -5.9628 2.06032
25 -5.8176 1.93040
26 0.2664 0.00000
27 0.3556 0.00000
28 0.5704 0.00000
29 0.6382 0.00000
30 0.8651 0.00000
31 0.9455 0.00000
32 1.3041 0.00000
33 1.4175 0.00000
34 1.4834 0.00000
35 1.5902 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2805 2.00000
2 -23.7426 2.00000
3 -23.6816 2.00000
4 -23.1037 2.00000
5 -14.3457 2.00000
6 -13.1365 2.00000
7 -12.9790 2.00000
8 -11.2704 2.00000
9 -10.7125 2.00000
10 -10.0195 2.00000
11 -9.5564 2.00000
12 -9.2472 2.00000
13 -9.1266 2.00000
14 -8.9429 2.00000
15 -8.4450 2.00000
16 -8.3313 2.00000
17 -8.0563 2.00000
18 -7.4687 2.00000
19 -7.4374 2.00000
20 -7.0161 2.00000
21 -6.9457 2.00000
22 -6.4671 2.00000
23 -6.1520 2.00377
24 -5.9643 2.05971
25 -5.8154 1.92288
26 0.2160 0.00000
27 0.3892 0.00000
28 0.5094 0.00000
29 0.6094 0.00000
30 0.9558 0.00000
31 0.9826 0.00000
32 1.2401 0.00000
33 1.3955 0.00000
34 1.5826 0.00000
35 1.6412 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2806 2.00000
2 -23.7423 2.00000
3 -23.6816 2.00000
4 -23.1038 2.00000
5 -14.3470 2.00000
6 -13.1322 2.00000
7 -12.9792 2.00000
8 -11.2786 2.00000
9 -10.7161 2.00000
10 -10.0089 2.00000
11 -9.5501 2.00000
12 -9.2393 2.00000
13 -9.1288 2.00000
14 -8.9421 2.00000
15 -8.4445 2.00000
16 -8.3573 2.00000
17 -8.0443 2.00000
18 -7.4787 2.00000
19 -7.4411 2.00000
20 -7.0121 2.00000
21 -6.9500 2.00000
22 -6.4615 2.00000
23 -6.1407 2.00477
24 -5.9573 2.06250
25 -5.8241 1.95098
26 0.2192 0.00000
27 0.2986 0.00000
28 0.5568 0.00000
29 0.6771 0.00000
30 0.8301 0.00000
31 0.9688 0.00000
32 1.2425 0.00000
33 1.4145 0.00000
34 1.4489 0.00000
35 1.6448 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2801 2.00000
2 -23.7421 2.00000
3 -23.6812 2.00000
4 -23.1034 2.00000
5 -14.3456 2.00000
6 -13.1363 2.00000
7 -12.9789 2.00000
8 -11.2699 2.00000
9 -10.7118 2.00000
10 -10.0184 2.00000
11 -9.5567 2.00000
12 -9.2471 2.00000
13 -9.1268 2.00000
14 -8.9419 2.00000
15 -8.4447 2.00000
16 -8.3308 2.00000
17 -8.0557 2.00000
18 -7.4681 2.00000
19 -7.4372 2.00000
20 -7.0158 2.00000
21 -6.9457 2.00000
22 -6.4662 2.00000
23 -6.1515 2.00381
24 -5.9620 2.06063
25 -5.8184 1.93310
26 0.3327 0.00000
27 0.3719 0.00000
28 0.5916 0.00000
29 0.6082 0.00000
30 0.9609 0.00000
31 1.0572 0.00000
32 1.2384 0.00000
33 1.2744 0.00000
34 1.5142 0.00000
35 1.5750 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
13.677 -16.759 -0.046 -0.021 0.005 0.058 0.026 -0.006
-16.759 20.564 0.058 0.026 -0.006 -0.073 -0.033 0.008
-0.046 0.058 -10.252 0.014 -0.040 12.664 -0.018 0.054
-0.021 0.026 0.014 -10.252 0.062 -0.018 12.664 -0.083
0.005 -0.006 -0.040 0.062 -10.338 0.054 -0.083 12.779
0.058 -0.073 12.664 -0.018 0.054 -15.564 0.024 -0.072
0.026 -0.033 -0.018 12.664 -0.083 0.024 -15.563 0.111
-0.006 0.008 0.054 -0.083 12.779 -0.072 0.111 -15.718
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.163 0.070 -0.016 0.066 0.029 -0.007
0.574 0.141 0.149 0.067 -0.016 0.030 0.013 -0.003
0.163 0.149 2.283 -0.031 0.083 0.288 -0.019 0.055
0.070 0.067 -0.031 2.288 -0.120 -0.019 0.288 -0.084
-0.016 -0.016 0.083 -0.120 2.451 0.055 -0.085 0.405
0.066 0.030 0.288 -0.019 0.055 0.041 -0.006 0.016
0.029 0.013 -0.019 0.288 -0.085 -0.006 0.042 -0.024
-0.007 -0.003 0.055 -0.084 0.405 0.016 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 30.25494 1300.67210 -177.32756 -59.92436 -87.39146 -744.73240
Hartree 768.28074 1722.68106 631.79091 -50.27670 -56.93303 -488.95092
E(xc) -204.81945 -204.09679 -205.09519 -0.13904 -0.19553 -0.66123
Local -1378.47465 -3580.28748 -1043.28116 110.34422 140.50992 1211.35542
n-local 12.66620 14.29899 16.50644 1.52311 0.45080 -0.17471
augment 7.92827 6.94014 7.75611 -0.22191 0.03637 0.76710
Kinetic 753.82727 734.58820 757.78642 -3.99027 3.30024 24.09541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8036213 2.3292680 -4.3309839 -2.6849430 -0.2226924 1.6986741
in kB -4.4918985 3.7319004 -6.9390042 -4.3017548 -0.3567927 2.7215771
external PRESSURE = -2.5663341 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
-----------------------------------------------------------------------------------------------
-.412E+02 0.202E+03 0.673E+02 0.431E+02 -.220E+03 -.757E+02 -.200E+01 0.185E+02 0.845E+01 0.261E-03 -.570E-03 -.164E-03
-.112E+03 -.363E+02 0.163E+03 0.110E+03 0.368E+02 -.179E+03 0.231E+01 -.453E+00 0.157E+02 0.300E-03 -.669E-04 -.956E-04
0.701E+02 0.696E+02 -.196E+03 -.651E+02 -.759E+02 0.216E+03 -.494E+01 0.622E+01 -.198E+02 0.137E-03 -.396E-03 0.179E-03
0.937E+02 -.138E+03 -.363E+01 -.103E+03 0.144E+03 -.370E+01 0.925E+01 -.630E+01 0.725E+01 0.300E-03 0.211E-03 -.103E-03
0.116E+03 0.145E+03 -.115E+02 -.119E+03 -.147E+03 0.115E+02 0.301E+01 0.194E+01 0.120E+00 0.305E-03 0.254E-03 0.171E-03
-.176E+03 0.787E+02 0.440E+02 0.179E+03 -.777E+02 -.440E+02 -.278E+01 -.105E+01 -.612E-01 0.247E-04 -.686E-03 0.103E-03
0.108E+03 -.859E+02 -.139E+03 -.110E+03 0.869E+02 0.142E+03 0.191E+01 -.913E+00 -.276E+01 0.226E-04 -.893E-03 0.354E-03
-.704E+02 -.166E+03 0.620E+02 0.773E+02 0.165E+03 -.635E+02 -.710E+01 -.871E-01 0.213E+01 0.413E-03 0.495E-03 -.217E-03
0.110E+02 0.426E+02 -.281E+02 -.111E+02 -.453E+02 0.300E+02 0.875E-01 0.263E+01 -.188E+01 0.294E-04 0.714E-05 -.275E-04
0.464E+02 0.152E+02 0.276E+02 -.490E+02 -.151E+02 -.297E+02 0.247E+01 -.145E+00 0.202E+01 0.469E-05 -.341E-04 0.528E-05
-.320E+02 0.216E+02 0.414E+02 0.334E+02 -.229E+02 -.441E+02 -.133E+01 0.103E+01 0.277E+01 0.268E-04 -.785E-04 -.901E-05
-.472E+02 0.586E+01 -.294E+02 0.494E+02 -.571E+01 0.320E+02 -.201E+01 -.320E+00 -.245E+01 0.284E-04 -.583E-04 -.304E-05
0.514E+02 -.144E+02 -.117E+02 -.543E+02 0.149E+02 0.115E+02 0.309E+01 -.492E+00 0.897E-01 -.487E-04 -.480E-04 0.128E-04
-.556E+01 -.227E+02 -.492E+02 0.676E+01 0.238E+02 0.517E+02 -.114E+01 -.112E+01 -.271E+01 0.397E-04 -.302E-04 0.353E-04
0.368E+01 -.391E+02 0.271E+02 -.212E+01 0.423E+02 -.302E+02 -.206E+01 -.267E+01 0.326E+01 0.574E-04 0.736E-04 0.208E-05
-.831E+01 -.291E+02 0.459E+02 0.803E+01 0.303E+02 -.485E+02 -.292E+00 -.113E+01 0.288E+01 0.552E-04 0.715E-04 -.621E-05
-.393E+02 -.334E+02 -.187E+02 0.413E+02 0.349E+02 0.205E+02 -.209E+01 -.153E+01 -.177E+01 0.217E-04 0.560E-04 -.344E-04
0.317E+02 -.321E+02 -.582E+00 -.342E+02 0.307E+02 0.334E+01 0.262E+01 0.241E+01 -.333E+01 0.404E-04 0.145E-03 -.409E-04
-----------------------------------------------------------------------------------------------
0.993E+00 -.165E+02 -.989E+01 -.284E-13 -.817E-13 -.875E-13 -.987E+00 0.165E+02 0.989E+01 0.202E-02 -.155E-02 0.162E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69278 2.23474 4.88432 -0.068427 -0.203929 0.045606
5.42765 4.68971 4.08729 0.367088 0.024056 -0.277019
3.25989 3.54395 6.78864 0.045460 -0.098751 0.021631
3.65388 5.86730 5.47792 0.323210 -0.171753 -0.075915
3.30990 2.24832 5.77686 -0.013901 0.072842 0.061000
5.94101 3.19593 4.43917 0.127993 -0.054477 -0.000348
2.95711 5.15950 6.79165 -0.013957 0.076406 -0.004031
4.98906 6.20917 4.48278 -0.192116 -0.610506 0.610530
3.27272 1.03880 6.62890 0.038019 -0.114525 -0.006608
2.16300 2.31414 4.84030 -0.109717 -0.041742 -0.097135
6.55360 2.69482 3.18868 0.064898 -0.288157 0.029350
6.88430 3.32606 5.57340 0.225288 -0.175676 0.119695
1.48117 5.39840 6.73415 0.156997 -0.014663 -0.110573
3.50967 5.69958 8.07016 0.056749 0.010247 -0.170793
3.67970 7.88902 4.28609 -0.500726 0.525214 0.140326
5.05292 6.79945 3.10441 -0.569957 0.115542 0.286722
5.97907 6.93766 5.33267 -0.093493 -0.040016 -0.003318
3.29343 7.47863 4.82319 0.156590 0.989888 -0.569121
-----------------------------------------------------------------------------------
total drift: 0.008404 0.016756 -0.000717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3067017839 eV
energy without entropy= -90.3328774986 energy(sigma->0) = -90.31542702
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.236 2.996 0.005 4.237
3 1.238 2.972 0.005 4.215
4 1.235 2.969 0.004 4.208
5 0.674 0.960 0.306 1.940
6 0.675 0.976 0.323 1.973
7 0.670 0.950 0.305 1.925
8 0.667 0.923 0.294 1.884
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.128
User time (sec): 161.200
System time (sec): 0.928
Elapsed time (sec): 162.309
Maximum memory used (kb): 887704.
Average memory used (kb): N/A
Minor page faults: 179083
Major page faults: 0
Voluntary context switches: 3797