./iterations/neb0_image03_iter167_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 04:16:47
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 0.260 0.493- 5 1.64 6 1.64
2 0.529 0.493 0.374- 6 1.64 8 1.65
3 0.309 0.350 0.699- 5 1.64 7 1.65
4 0.325 0.608 0.616- 18 0.98 7 1.66
5 0.325 0.236 0.583- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.582 0.350 0.432- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.263 0.505 0.731- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.557 0.655 0.365- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.338 0.102 0.648- 5 1.49
10 0.207 0.240 0.492- 5 1.49
11 0.640 0.272 0.319- 6 1.49
12 0.684 0.374 0.539- 6 1.50
13 0.114 0.516 0.726- 7 1.49
14 0.321 0.538 0.864- 7 1.49
15 0.430 0.723 0.328- 8 1.48
16 0.659 0.681 0.260- 8 1.49
17 0.607 0.708 0.494- 8 1.49
18 0.260 0.662 0.567- 4 0.98
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)
0.459859260 0.259856570 0.493451420
0.528719160 0.492842260 0.373575600
0.308954950 0.349621380 0.698971310
0.324800840 0.607937590 0.616033040
0.324961280 0.235533620 0.582808670
0.582490620 0.349642100 0.432157680
0.262506380 0.504952960 0.731065720
0.556620260 0.655127600 0.364879900
0.338107200 0.102433910 0.648421890
0.206595890 0.239763630 0.491873510
0.640320070 0.271916630 0.319490490
0.684123470 0.374292830 0.539148760
0.113808760 0.516459750 0.726494000
0.320767150 0.537773240 0.863661610
0.430462430 0.723463830 0.327958340
0.659401190 0.680855200 0.259843150
0.607368430 0.707679370 0.494284000
0.260218880 0.662365580 0.566938720
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)
0.45985926 0.25985657 0.49345142
0.52871916 0.49284226 0.37357560
0.30895495 0.34962138 0.69897131
0.32480084 0.60793759 0.61603304
0.32496128 0.23553362 0.58280867
0.58249062 0.34964210 0.43215768
0.26250638 0.50495296 0.73106572
0.55662026 0.65512760 0.36487990
0.33810720 0.10243391 0.64842189
0.20659589 0.23976363 0.49187351
0.64032007 0.27191663 0.31949049
0.68412347 0.37429283 0.53914876
0.11380876 0.51645975 0.72649400
0.32076715 0.53777324 0.86366161
0.43046243 0.72346383 0.32795834
0.65940119 0.68085520 0.25984315
0.60736843 0.70767937 0.49428400
0.26021888 0.66236558 0.56693872
position of ions in cartesian coordinates (Angst):
4.59859260 2.59856570 4.93451420
5.28719160 4.92842260 3.73575600
3.08954950 3.49621380 6.98971310
3.24800840 6.07937590 6.16033040
3.24961280 2.35533620 5.82808670
5.82490620 3.49642100 4.32157680
2.62506380 5.04952960 7.31065720
5.56620260 6.55127600 3.64879900
3.38107200 1.02433910 6.48421890
2.06595890 2.39763630 4.91873510
6.40320070 2.71916630 3.19490490
6.84123470 3.74292830 5.39148760
1.13808760 5.16459750 7.26494000
3.20767150 5.37773240 8.63661610
4.30462430 7.23463830 3.27958340
6.59401190 6.80855200 2.59843150
6.07368430 7.07679370 4.94284000
2.60218880 6.62365580 5.66938720
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4059 (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) : 0.3642148E+03 (-0.1432065E+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 = 884.86127134
-Hartree energ DENC = -2679.91699663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80209485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00444161
eigenvalues EBANDS = -273.25199242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.21475354 eV
energy without entropy = 364.21919515 energy(sigma->0) = 364.21623408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3641090E+03 (-0.3538626E+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 = 884.86127134
-Hartree energ DENC = -2679.91699663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80209485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00376654
eigenvalues EBANDS = -637.36918806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.10576605 eV
energy without entropy = 0.10199951 energy(sigma->0) = 0.10451054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9627148E+02 (-0.9596949E+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 = 884.86127134
-Hartree energ DENC = -2679.91699663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80209485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02380729
eigenvalues EBANDS = -733.66070708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.16571222 eV
energy without entropy = -96.18951952 energy(sigma->0) = -96.17364799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4081114E+01 (-0.4071081E+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 = 884.86127134
-Hartree energ DENC = -2679.91699663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80209485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02679372
eigenvalues EBANDS = -737.74480742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24682614 eV
energy without entropy = -100.27361985 energy(sigma->0) = -100.25575738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8018654E-01 (-0.8015329E-01)
number of electron 50.0000123 magnetization
augmentation part 2.6696108 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.27324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2679.91699663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80209485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02644159
eigenvalues EBANDS = -737.82464183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32701268 eV
energy without entropy = -100.35345427 energy(sigma->0) = -100.33582654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8612542E+01 (-0.3092716E+01)
number of electron 50.0000106 magnetization
augmentation part 2.1091244 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2783.32288022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54315573
PAW double counting = 3102.08312903 -3040.49383490
entropy T*S EENTRO = 0.03282292
eigenvalues EBANDS = -631.05328564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71447052 eV
energy without entropy = -91.74729345 energy(sigma->0) = -91.72541150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8389034E+00 (-0.1826272E+00)
number of electron 50.0000104 magnetization
augmentation part 2.0217673 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00
rms(prec ) = 0.59273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1356 1.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2810.24512014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65099900
PAW double counting = 4724.20977012 -4662.73223900
entropy T*S EENTRO = 0.03311900
eigenvalues EBANDS = -605.28851863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87556710 eV
energy without entropy = -90.90868611 energy(sigma->0) = -90.88660677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3973558E+00 (-0.5463144E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0432209 magnetization
Broyden mixing:
rms(total) = 0.16908E+00 rms(broyden)= 0.16906E+00
rms(prec ) = 0.23484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.1694 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2825.82523785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90036314
PAW double counting = 5441.86004850 -5380.38531935
entropy T*S EENTRO = 0.02825092
eigenvalues EBANDS = -590.55273917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47821127 eV
energy without entropy = -90.50646219 energy(sigma->0) = -90.48762824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9865190E-01 (-0.1297815E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0477960 magnetization
Broyden mixing:
rms(total) = 0.44620E-01 rms(broyden)= 0.44592E-01
rms(prec ) = 0.92378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.3472 1.1349 1.1349 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2841.79822889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91091362
PAW double counting = 5730.77471108 -5669.35256238
entropy T*S EENTRO = 0.02359705
eigenvalues EBANDS = -575.43441240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37955937 eV
energy without entropy = -90.40315641 energy(sigma->0) = -90.38742505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8052655E-02 (-0.5373446E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0370859 magnetization
Broyden mixing:
rms(total) = 0.36247E-01 rms(broyden)= 0.36230E-01
rms(prec ) = 0.64493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.1226 2.1226 0.9661 1.1948 1.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2849.65500366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25082400
PAW double counting = 5765.80249964 -5704.39581691
entropy T*S EENTRO = 0.02095734
eigenvalues EBANDS = -567.89138966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37150671 eV
energy without entropy = -90.39246405 energy(sigma->0) = -90.37849249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4538803E-02 (-0.1901775E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0455855 magnetization
Broyden mixing:
rms(total) = 0.19331E-01 rms(broyden)= 0.19316E-01
rms(prec ) = 0.40866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
2.5430 2.2198 0.9843 1.0902 1.1149 1.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2851.00182920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18401738
PAW double counting = 5701.94533544 -5640.49311085
entropy T*S EENTRO = 0.02048763
eigenvalues EBANDS = -566.52736846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37604551 eV
energy without entropy = -90.39653315 energy(sigma->0) = -90.38287473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4172408E-03 (-0.6195324E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0433283 magnetization
Broyden mixing:
rms(total) = 0.15460E-01 rms(broyden)= 0.15456E-01
rms(prec ) = 0.28274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.7815 2.5675 0.9205 1.1746 1.1746 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2854.67482404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32659721
PAW double counting = 5719.70485074 -5658.25654442
entropy T*S EENTRO = 0.01885457
eigenvalues EBANDS = -562.99181935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37646276 eV
energy without entropy = -90.39531732 energy(sigma->0) = -90.38274761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3679388E-02 (-0.9721412E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0385569 magnetization
Broyden mixing:
rms(total) = 0.12305E-01 rms(broyden)= 0.12290E-01
rms(prec ) = 0.20413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
2.9401 2.4901 1.5222 1.1700 1.1700 0.9519 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2856.39966501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35439580
PAW double counting = 5713.65018262 -5652.19886117
entropy T*S EENTRO = 0.01685560
eigenvalues EBANDS = -561.29947252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38014214 eV
energy without entropy = -90.39699775 energy(sigma->0) = -90.38576068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2889133E-02 (-0.1953704E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0398174 magnetization
Broyden mixing:
rms(total) = 0.86933E-02 rms(broyden)= 0.86918E-02
rms(prec ) = 0.13625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6871
4.1241 2.4201 2.4201 1.1881 1.1881 0.9931 0.9343 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.10407562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35997349
PAW double counting = 5711.78000968 -5650.32129814
entropy T*S EENTRO = 0.01618681
eigenvalues EBANDS = -560.61025003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38303128 eV
energy without entropy = -90.39921809 energy(sigma->0) = -90.38842688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2357509E-02 (-0.8936374E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0398691 magnetization
Broyden mixing:
rms(total) = 0.36124E-02 rms(broyden)= 0.36097E-02
rms(prec ) = 0.66707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
5.3991 2.6801 2.2569 1.3962 1.1598 1.1598 0.9521 0.9521 0.9909 0.9909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.84789183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37211599
PAW double counting = 5709.49261427 -5648.03443465
entropy T*S EENTRO = 0.01579928
eigenvalues EBANDS = -559.88001438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38538879 eV
energy without entropy = -90.40118806 energy(sigma->0) = -90.39065521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1892392E-02 (-0.5390341E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0410499 magnetization
Broyden mixing:
rms(total) = 0.29161E-02 rms(broyden)= 0.29131E-02
rms(prec ) = 0.46822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
5.9299 2.8994 2.3276 1.5459 0.9964 0.9964 1.2176 1.2176 1.1274 0.8704
0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.69293977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35306259
PAW double counting = 5706.58674029 -5645.12625571
entropy T*S EENTRO = 0.01574334
eigenvalues EBANDS = -560.02005445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38728118 eV
energy without entropy = -90.40302451 energy(sigma->0) = -90.39252896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1164834E-02 (-0.1252767E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0412846 magnetization
Broyden mixing:
rms(total) = 0.22606E-02 rms(broyden)= 0.22602E-02
rms(prec ) = 0.32279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
6.4853 3.0998 2.5107 2.1102 1.5861 1.0135 1.0135 1.1522 1.1522 0.9363
0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.69754191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34931950
PAW double counting = 5708.68919768 -5647.22882800
entropy T*S EENTRO = 0.01555499
eigenvalues EBANDS = -560.01257081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38844601 eV
energy without entropy = -90.40400100 energy(sigma->0) = -90.39363101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5466367E-03 (-0.2515289E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0405404 magnetization
Broyden mixing:
rms(total) = 0.14691E-02 rms(broyden)= 0.14667E-02
rms(prec ) = 0.19854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
6.8175 3.5789 2.4568 2.2202 1.0298 1.0298 1.3687 1.0600 1.0600 1.1003
1.1003 0.9265 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.77734144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35257679
PAW double counting = 5711.65907152 -5650.20032589
entropy T*S EENTRO = 0.01541321
eigenvalues EBANDS = -559.93480938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38899265 eV
energy without entropy = -90.40440586 energy(sigma->0) = -90.39413039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8952397E-04 (-0.2673051E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0406207 magnetization
Broyden mixing:
rms(total) = 0.66808E-03 rms(broyden)= 0.66789E-03
rms(prec ) = 0.97041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9499
7.4198 3.8418 2.5096 2.4050 1.0353 1.0353 1.2917 1.2917 1.1945 1.1945
1.1151 1.1151 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.73349763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35017925
PAW double counting = 5711.22584572 -5649.76687404
entropy T*S EENTRO = 0.01545076
eigenvalues EBANDS = -559.97660878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38908217 eV
energy without entropy = -90.40453294 energy(sigma->0) = -90.39423243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1040053E-03 (-0.3095787E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0406643 magnetization
Broyden mixing:
rms(total) = 0.52743E-03 rms(broyden)= 0.52664E-03
rms(prec ) = 0.73340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.7535 4.3123 2.5844 2.5844 1.7958 1.3487 1.0654 1.0654 1.1379 1.1379
0.9486 0.9486 0.9171 0.8949 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.73570151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35036760
PAW double counting = 5710.82647011 -5649.36765077
entropy T*S EENTRO = 0.01545574
eigenvalues EBANDS = -559.97454989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38918618 eV
energy without entropy = -90.40464191 energy(sigma->0) = -90.39433809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4338089E-04 (-0.3762252E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0406477 magnetization
Broyden mixing:
rms(total) = 0.34227E-03 rms(broyden)= 0.34224E-03
rms(prec ) = 0.47776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9607
7.9096 4.5481 2.7232 2.4008 1.9633 1.2063 1.2063 1.4090 1.0076 1.0076
1.1489 1.1489 0.9416 0.9416 0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.73118066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35046560
PAW double counting = 5710.60564278 -5649.14679635
entropy T*S EENTRO = 0.01542396
eigenvalues EBANDS = -559.97920744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38922956 eV
energy without entropy = -90.40465352 energy(sigma->0) = -90.39437088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1971284E-04 (-0.1106884E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0406513 magnetization
Broyden mixing:
rms(total) = 0.46752E-03 rms(broyden)= 0.46713E-03
rms(prec ) = 0.60318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9192
7.9159 4.6231 2.7549 2.2414 1.8746 1.8746 1.0787 1.0787 1.2910 0.9666
0.9666 1.1463 1.1463 0.9584 0.9584 0.9166 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.72682371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35051935
PAW double counting = 5710.49623560 -5649.03728854
entropy T*S EENTRO = 0.01538589
eigenvalues EBANDS = -559.98370040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38924927 eV
energy without entropy = -90.40463516 energy(sigma->0) = -90.39437790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1144044E-04 (-0.2697360E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0406744 magnetization
Broyden mixing:
rms(total) = 0.40248E-03 rms(broyden)= 0.40247E-03
rms(prec ) = 0.51318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9257
7.9819 4.9254 2.9296 2.3095 2.3095 1.5092 1.5092 1.0798 1.0798 1.0053
1.0053 1.1652 1.1652 0.9893 0.9893 0.9421 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.72376927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35041830
PAW double counting = 5710.18962794 -5648.73066762
entropy T*S EENTRO = 0.01539398
eigenvalues EBANDS = -559.98668658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38926071 eV
energy without entropy = -90.40465469 energy(sigma->0) = -90.39439204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2813885E-05 (-0.2102031E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0406744 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.86127134
-Hartree energ DENC = -2857.72226960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35037456
PAW double counting = 5710.07840676 -5648.61945794
entropy T*S EENTRO = 0.01540517
eigenvalues EBANDS = -559.98814502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38926353 eV
energy without entropy = -90.40466869 energy(sigma->0) = -90.39439858
--------------------------------------------------------------------------------------------------------
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 -79.6085 2 -79.5296 3 -79.6398 4 -79.6995 5 -93.0410
6 -93.0062 7 -93.0915 8 -92.5997 9 -39.5763 10 -39.5303
11 -39.5056 12 -39.5292 13 -39.7453 14 -39.6834 15 -39.6967
16 -39.5144 17 -39.5435 18 -43.9846
E-fermi : -5.6888 XC(G=0): -2.6608 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2118 2.00000
2 -23.9290 2.00000
3 -23.6042 2.00000
4 -23.2719 2.00000
5 -14.0328 2.00000
6 -13.2982 2.00000
7 -12.4762 2.00000
8 -11.4840 2.00000
9 -10.4397 2.00000
10 -9.9459 2.00000
11 -9.3706 2.00000
12 -9.1915 2.00000
13 -8.9756 2.00000
14 -8.7305 2.00000
15 -8.2081 2.00000
16 -8.0649 2.00000
17 -7.7921 2.00000
18 -7.5108 2.00000
19 -7.2359 2.00000
20 -6.9521 2.00000
21 -6.6530 2.00000
22 -6.3646 2.00002
23 -6.2834 2.00022
24 -6.1045 2.01230
25 -5.8508 1.98510
26 -0.0973 0.00000
27 0.2347 0.00000
28 0.5278 0.00000
29 0.6719 0.00000
30 0.7273 0.00000
31 1.1580 0.00000
32 1.4449 0.00000
33 1.5112 0.00000
34 1.6557 0.00000
35 1.6724 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -23.9295 2.00000
3 -23.6047 2.00000
4 -23.2723 2.00000
5 -14.0330 2.00000
6 -13.2986 2.00000
7 -12.4767 2.00000
8 -11.4845 2.00000
9 -10.4384 2.00000
10 -9.9473 2.00000
11 -9.3726 2.00000
12 -9.1914 2.00000
13 -8.9746 2.00000
14 -8.7314 2.00000
15 -8.2088 2.00000
16 -8.0653 2.00000
17 -7.7928 2.00000
18 -7.5110 2.00000
19 -7.2376 2.00000
20 -6.9533 2.00000
21 -6.6538 2.00000
22 -6.3665 2.00002
23 -6.2844 2.00021
24 -6.1013 2.01299
25 -5.8554 1.99614
26 0.0394 0.00000
27 0.2897 0.00000
28 0.5062 0.00000
29 0.6083 0.00000
30 0.7391 0.00000
31 0.9607 0.00000
32 1.2992 0.00000
33 1.4303 0.00000
34 1.6605 0.00000
35 1.7463 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2124 2.00000
2 -23.9296 2.00000
3 -23.6047 2.00000
4 -23.2723 2.00000
5 -14.0326 2.00000
6 -13.2985 2.00000
7 -12.4778 2.00000
8 -11.4846 2.00000
9 -10.4366 2.00000
10 -9.9469 2.00000
11 -9.3735 2.00000
12 -9.1947 2.00000
13 -8.9738 2.00000
14 -8.7284 2.00000
15 -8.2091 2.00000
16 -8.0674 2.00000
17 -7.7950 2.00000
18 -7.5122 2.00000
19 -7.2353 2.00000
20 -6.9555 2.00000
21 -6.6515 2.00000
22 -6.3650 2.00002
23 -6.2798 2.00024
24 -6.1082 2.01154
25 -5.8485 1.97935
26 -0.0609 0.00000
27 0.2738 0.00000
28 0.4812 0.00000
29 0.6787 0.00000
30 0.9181 0.00000
31 1.0402 0.00000
32 1.1172 0.00000
33 1.5554 0.00000
34 1.6389 0.00000
35 1.7015 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -23.9295 2.00000
3 -23.6047 2.00000
4 -23.2723 2.00000
5 -14.0331 2.00000
6 -13.2982 2.00000
7 -12.4769 2.00000
8 -11.4846 2.00000
9 -10.4395 2.00000
10 -9.9464 2.00000
11 -9.3716 2.00000
12 -9.1926 2.00000
13 -8.9741 2.00000
14 -8.7327 2.00000
15 -8.2059 2.00000
16 -8.0677 2.00000
17 -7.7925 2.00000
18 -7.5114 2.00000
19 -7.2383 2.00000
20 -6.9524 2.00000
21 -6.6521 2.00000
22 -6.3653 2.00002
23 -6.2848 2.00021
24 -6.1054 2.01211
25 -5.8516 1.98710
26 -0.0526 0.00000
27 0.2486 0.00000
28 0.5154 0.00000
29 0.6897 0.00000
30 0.7497 0.00000
31 1.0976 0.00000
32 1.2814 0.00000
33 1.4875 0.00000
34 1.5269 0.00000
35 1.7481 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -23.9295 2.00000
3 -23.6046 2.00000
4 -23.2724 2.00000
5 -14.0327 2.00000
6 -13.2984 2.00000
7 -12.4778 2.00000
8 -11.4849 2.00000
9 -10.4350 2.00000
10 -9.9478 2.00000
11 -9.3750 2.00000
12 -9.1940 2.00000
13 -8.9722 2.00000
14 -8.7288 2.00000
15 -8.2092 2.00000
16 -8.0674 2.00000
17 -7.7951 2.00000
18 -7.5117 2.00000
19 -7.2361 2.00000
20 -6.9559 2.00000
21 -6.6514 2.00000
22 -6.3660 2.00002
23 -6.2803 2.00024
24 -6.1042 2.01237
25 -5.8523 1.98894
26 0.0538 0.00000
27 0.3164 0.00000
28 0.5637 0.00000
29 0.5917 0.00000
30 0.8171 0.00000
31 1.0359 0.00000
32 1.1672 0.00000
33 1.3595 0.00000
34 1.4595 0.00000
35 1.6765 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2123 2.00000
2 -23.9294 2.00000
3 -23.6047 2.00000
4 -23.2724 2.00000
5 -14.0327 2.00000
6 -13.2982 2.00000
7 -12.4780 2.00000
8 -11.4847 2.00000
9 -10.4361 2.00000
10 -9.9470 2.00000
11 -9.3739 2.00000
12 -9.1953 2.00000
13 -8.9715 2.00000
14 -8.7300 2.00000
15 -8.2062 2.00000
16 -8.0697 2.00000
17 -7.7947 2.00000
18 -7.5121 2.00000
19 -7.2369 2.00000
20 -6.9550 2.00000
21 -6.6498 2.00000
22 -6.3652 2.00002
23 -6.2807 2.00023
24 -6.1083 2.01151
25 -5.8484 1.97920
26 -0.0507 0.00000
27 0.2860 0.00000
28 0.5387 0.00000
29 0.7105 0.00000
30 0.8349 0.00000
31 1.0639 0.00000
32 1.2625 0.00000
33 1.3971 0.00000
34 1.5423 0.00000
35 1.6242 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2123 2.00000
2 -23.9295 2.00000
3 -23.6046 2.00000
4 -23.2724 2.00000
5 -14.0331 2.00000
6 -13.2983 2.00000
7 -12.4770 2.00000
8 -11.4846 2.00000
9 -10.4380 2.00000
10 -9.9473 2.00000
11 -9.3730 2.00000
12 -9.1920 2.00000
13 -8.9727 2.00000
14 -8.7329 2.00000
15 -8.2060 2.00000
16 -8.0676 2.00000
17 -7.7926 2.00000
18 -7.5107 2.00000
19 -7.2392 2.00000
20 -6.9528 2.00000
21 -6.6523 2.00000
22 -6.3666 2.00002
23 -6.2851 2.00021
24 -6.1012 2.01301
25 -5.8555 1.99634
26 0.0428 0.00000
27 0.3011 0.00000
28 0.5486 0.00000
29 0.6548 0.00000
30 0.8189 0.00000
31 1.0084 0.00000
32 1.2340 0.00000
33 1.3961 0.00000
34 1.4798 0.00000
35 1.6645 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -23.9291 2.00000
3 -23.6043 2.00000
4 -23.2719 2.00000
5 -14.0326 2.00000
6 -13.2979 2.00000
7 -12.4778 2.00000
8 -11.4844 2.00000
9 -10.4343 2.00000
10 -9.9476 2.00000
11 -9.3751 2.00000
12 -9.1943 2.00000
13 -8.9699 2.00000
14 -8.7299 2.00000
15 -8.2058 2.00000
16 -8.0693 2.00000
17 -7.7946 2.00000
18 -7.5108 2.00000
19 -7.2374 2.00000
20 -6.9548 2.00000
21 -6.6493 2.00000
22 -6.3657 2.00002
23 -6.2806 2.00023
24 -6.1037 2.01247
25 -5.8518 1.98760
26 0.0482 0.00000
27 0.3250 0.00000
28 0.5882 0.00000
29 0.6128 0.00000
30 0.9154 0.00000
31 1.0919 0.00000
32 1.2075 0.00000
33 1.3737 0.00000
34 1.3927 0.00000
35 1.7044 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
13.669 -16.748 -0.032 -0.014 0.006 0.040 0.018 -0.008
-16.748 20.550 0.041 0.018 -0.008 -0.052 -0.023 0.010
-0.032 0.041 -10.233 0.026 -0.049 12.638 -0.035 0.066
-0.014 0.018 0.026 -10.241 0.067 -0.035 12.648 -0.090
0.006 -0.008 -0.049 0.067 -10.316 0.066 -0.090 12.748
0.040 -0.052 12.638 -0.035 0.066 -15.526 0.047 -0.088
0.018 -0.023 -0.035 12.648 -0.090 0.047 -15.540 0.121
-0.008 0.010 0.066 -0.090 12.748 -0.088 0.121 -15.675
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.110 0.049 -0.023 0.044 0.020 -0.009
0.582 0.140 0.104 0.045 -0.020 0.020 0.009 -0.004
0.110 0.104 2.281 -0.053 0.097 0.286 -0.036 0.067
0.049 0.045 -0.053 2.310 -0.135 -0.036 0.299 -0.092
-0.023 -0.020 0.097 -0.135 2.451 0.067 -0.092 0.399
0.044 0.020 0.286 -0.036 0.067 0.041 -0.010 0.019
0.020 0.009 -0.036 0.299 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.067 -0.092 0.399 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 -87.44571 942.01423 30.29070 19.22890 -154.11225 -620.95586
Hartree 672.65456 1381.60422 803.46107 12.80621 -76.89143 -460.46420
E(xc) -204.18101 -203.49491 -204.30845 -0.02538 -0.26522 -0.27365
Local -1167.56023 -2878.48232 -1422.46677 -36.84981 217.95851 1074.99627
n-local 15.85183 16.72516 16.89727 -0.52523 -0.23352 0.82791
augment 7.51614 6.53666 7.70664 0.43213 0.72135 -0.03028
Kinetic 752.53935 724.05039 757.95215 4.97005 13.21266 5.59335
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0920223 -3.5135062 -2.9343348 0.0368617 0.3900875 -0.3064590
in kB -4.9539680 -5.6292600 -4.7013248 0.0590589 0.6249893 -0.4910016
external PRESSURE = -5.0948509 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.161E+03 0.535E+02 0.458E+02 -.174E+03 -.593E+02 -.257E+01 0.132E+02 0.568E+01 -.648E-03 0.298E-03 0.233E-03
-.159E+02 -.401E+02 0.130E+03 -.185E+00 0.365E+02 -.140E+03 0.160E+02 0.349E+01 0.999E+01 -.883E-03 0.171E-03 -.411E-03
0.490E+02 0.812E+02 -.163E+03 -.429E+02 -.883E+02 0.181E+03 -.622E+01 0.744E+01 -.169E+02 -.510E-03 0.344E-03 0.487E-03
-.885E+01 -.154E+03 -.334E+01 0.466E+02 0.152E+03 0.164E+01 -.380E+02 0.229E+01 0.169E+01 -.703E-03 0.353E-03 0.511E-03
0.995E+02 0.146E+03 0.460E+01 -.102E+03 -.149E+03 -.522E+01 0.242E+01 0.214E+01 0.429E+00 -.759E-03 -.898E-04 0.519E-03
-.157E+03 0.633E+02 0.331E+02 0.161E+03 -.640E+02 -.336E+02 -.397E+01 0.645E+00 0.482E+00 0.908E-04 0.122E-02 -.483E-03
0.973E+02 -.564E+02 -.137E+03 -.995E+02 0.584E+02 0.139E+03 0.236E+01 -.209E+01 -.210E+01 -.316E-03 0.265E-03 0.398E-03
-.492E+02 -.142E+03 0.494E+02 0.504E+02 0.146E+03 -.494E+02 -.107E+01 -.348E+01 0.437E-01 -.499E-03 -.842E-03 0.369E-04
0.471E+01 0.456E+02 -.204E+02 -.443E+01 -.483E+02 0.218E+02 -.292E+00 0.284E+01 -.139E+01 -.856E-04 -.452E-04 0.499E-04
0.443E+02 0.154E+02 0.274E+02 -.467E+02 -.153E+02 -.293E+02 0.247E+01 -.812E-01 0.191E+01 -.384E-05 0.349E-04 0.623E-04
-.297E+02 0.279E+02 0.363E+02 0.309E+02 -.296E+02 -.387E+02 -.123E+01 0.166E+01 0.242E+01 -.481E-04 0.120E-03 0.248E-06
-.451E+02 0.127E+01 -.265E+02 0.471E+02 -.767E+00 0.287E+02 -.211E+01 -.498E+00 -.222E+01 0.334E-04 0.876E-04 0.389E-04
0.496E+02 -.849E+01 -.123E+02 -.528E+02 0.869E+01 0.123E+02 0.311E+01 -.229E+00 0.952E-01 0.467E-04 0.587E-04 0.543E-04
-.671E+01 -.151E+02 -.470E+02 0.794E+01 0.159E+02 0.499E+02 -.128E+01 -.703E+00 -.287E+01 -.758E-04 0.506E-04 -.544E-05
0.242E+02 -.303E+02 0.212E+02 -.270E+02 0.318E+02 -.221E+02 0.267E+01 -.146E+01 0.798E+00 -.666E-04 -.107E-03 0.130E-04
-.297E+02 -.186E+02 0.302E+02 0.319E+02 0.191E+02 -.324E+02 -.213E+01 -.532E+00 0.217E+01 -.101E-03 -.109E-03 -.613E-05
-.246E+02 -.285E+02 -.238E+02 0.257E+02 0.297E+02 0.266E+02 -.105E+01 -.111E+01 -.275E+01 -.957E-04 -.689E-04 0.441E-04
0.668E+02 -.671E+02 0.458E+02 -.718E+02 0.715E+02 -.499E+02 0.517E+01 -.463E+01 0.419E+01 -.132E-03 0.709E-04 0.170E-04
-----------------------------------------------------------------------------------------------
0.257E+02 -.189E+02 -.172E+01 0.142E-13 0.114E-12 -.568E-13 -.256E+02 0.189E+02 0.173E+01 -.476E-02 0.181E-02 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59859 2.59857 4.93451 0.088605 0.072132 -0.072537
5.28719 4.92842 3.73576 -0.024828 -0.072122 -0.000644
3.08955 3.49621 6.98971 -0.109438 0.387819 0.229690
3.24801 6.07938 6.16033 -0.250167 0.150864 -0.012523
3.24961 2.35534 5.82809 -0.032671 -0.163182 -0.192037
5.82491 3.49642 4.32158 0.046483 -0.079525 0.029451
2.62506 5.04953 7.31066 0.153485 -0.165053 -0.227195
5.56620 6.55128 3.64880 0.140993 -0.082434 0.024194
3.38107 1.02434 6.48422 -0.015750 0.086383 0.018309
2.06596 2.39764 4.91874 0.023754 -0.000484 0.021086
6.40320 2.71917 3.19490 0.012335 -0.023751 -0.004627
6.84123 3.74293 5.39149 -0.068998 0.003923 -0.027443
1.13809 5.16460 7.26494 -0.021863 -0.036386 0.087011
3.20767 5.37773 8.63662 -0.042226 0.013296 -0.016403
4.30462 7.23464 3.27958 -0.151135 0.054429 -0.033762
6.59401 6.80855 2.59843 -0.002510 0.030191 -0.057415
6.07368 7.07679 4.94284 0.023097 0.035872 0.093424
2.60219 6.62366 5.66939 0.230832 -0.211971 0.141420
-----------------------------------------------------------------------------------
total drift: 0.013861 0.003024 0.011201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3892635256 eV
energy without entropy= -90.4046686927 energy(sigma->0) = -90.39439858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.214
4 1.245 2.939 0.010 4.194
5 0.670 0.959 0.312 1.942
6 0.669 0.957 0.311 1.937
7 0.674 0.954 0.291 1.919
8 0.688 0.982 0.204 1.874
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 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 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 160.526
User time (sec): 159.650
System time (sec): 0.876
Elapsed time (sec): 160.716
Maximum memory used (kb): 898492.
Average memory used (kb): N/A
Minor page faults: 130843
Major page faults: 0
Voluntary context switches: 3023