./iterations/neb0_image03_iter189_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 05:18:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.459 0.263 0.493- 6 1.63 5 1.63
2 0.530 0.494 0.372- 6 1.64 8 1.65
3 0.307 0.350 0.700- 7 1.63 5 1.64
4 0.323 0.611 0.622- 18 0.97 7 1.67
5 0.325 0.237 0.582- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.261 0.503 0.733- 14 1.48 13 1.49 3 1.63 4 1.67
8 0.560 0.656 0.363- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.239 0.492- 5 1.49
11 0.640 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.113 0.514 0.730- 7 1.49
14 0.318 0.536 0.865- 7 1.48
15 0.433 0.726 0.326- 8 1.49
16 0.662 0.681 0.257- 8 1.50
17 0.609 0.708 0.494- 8 1.49
18 0.258 0.652 0.563- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459360460 0.263038160 0.493420060
0.530113400 0.493622360 0.371741730
0.307053160 0.350193990 0.699830350
0.323306380 0.611357410 0.621600360
0.324641030 0.236655790 0.582161630
0.583157800 0.349904370 0.431485210
0.261076480 0.503459490 0.733156140
0.559588130 0.655879800 0.363247240
0.338903160 0.104894140 0.648603810
0.206051100 0.239493000 0.492230980
0.639847290 0.270339400 0.319159590
0.683575590 0.375427200 0.539338020
0.112676230 0.514495970 0.730377140
0.318045250 0.536312900 0.865352590
0.433287440 0.725924500 0.325512000
0.662015060 0.681460460 0.256690750
0.608901070 0.707868070 0.494381090
0.258487170 0.652191040 0.562769090
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)
0.45936046 0.26303816 0.49342006
0.53011340 0.49362236 0.37174173
0.30705316 0.35019399 0.69983035
0.32330638 0.61135741 0.62160036
0.32464103 0.23665579 0.58216163
0.58315780 0.34990437 0.43148521
0.26107648 0.50345949 0.73315614
0.55958813 0.65587980 0.36324724
0.33890316 0.10489414 0.64860381
0.20605110 0.23949300 0.49223098
0.63984729 0.27033940 0.31915959
0.68357559 0.37542720 0.53933802
0.11267623 0.51449597 0.73037714
0.31804525 0.53631290 0.86535259
0.43328744 0.72592450 0.32551200
0.66201506 0.68146046 0.25669075
0.60890107 0.70786807 0.49438109
0.25848717 0.65219104 0.56276909
position of ions in cartesian coordinates (Angst):
4.59360460 2.63038160 4.93420060
5.30113400 4.93622360 3.71741730
3.07053160 3.50193990 6.99830350
3.23306380 6.11357410 6.21600360
3.24641030 2.36655790 5.82161630
5.83157800 3.49904370 4.31485210
2.61076480 5.03459490 7.33156140
5.59588130 6.55879800 3.63247240
3.38903160 1.04894140 6.48603810
2.06051100 2.39493000 4.92230980
6.39847290 2.70339400 3.19159590
6.83575590 3.75427200 5.39338020
1.12676230 5.14495970 7.30377140
3.18045250 5.36312900 8.65352590
4.33287440 7.25924500 3.25512000
6.62015060 6.81460460 2.56690750
6.08901070 7.07868070 4.94381090
2.58487170 6.52191040 5.62769090
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640756E+03 (-0.1432436E+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 = 873.68241045
-Hartree energ DENC = -2668.27884038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80814996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00018444
eigenvalues EBANDS = -273.86073827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.07561532 eV
energy without entropy = 364.07579976 energy(sigma->0) = 364.07567680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640470E+03 (-0.3540315E+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 = 873.68241045
-Hartree energ DENC = -2668.27884038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80814996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00258547
eigenvalues EBANDS = -637.91052726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.02859623 eV
energy without entropy = 0.02601076 energy(sigma->0) = 0.02773441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9610732E+02 (-0.9580017E+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 = 873.68241045
-Hartree energ DENC = -2668.27884038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80814996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02357808
eigenvalues EBANDS = -734.03884211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07872601 eV
energy without entropy = -96.10230409 energy(sigma->0) = -96.08658537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4185636E+01 (-0.4173894E+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 = 873.68241045
-Hartree energ DENC = -2668.27884038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80814996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02846061
eigenvalues EBANDS = -738.22936082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26436218 eV
energy without entropy = -100.29282279 energy(sigma->0) = -100.27384905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8215119E-01 (-0.8211550E-01)
number of electron 50.0000092 magnetization
augmentation part 2.6717970 magnetization
Broyden mixing:
rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2668.27884038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80814996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02806239
eigenvalues EBANDS = -738.31111378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34651337 eV
energy without entropy = -100.37457576 energy(sigma->0) = -100.35586750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8629083E+01 (-0.3096070E+01)
number of electron 50.0000076 magnetization
augmentation part 2.1109869 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2771.71713731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56317291
PAW double counting = 3103.04988449 -3041.46188650
entropy T*S EENTRO = 0.03246337
eigenvalues EBANDS = -631.50148855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71742994 eV
energy without entropy = -91.74989331 energy(sigma->0) = -91.72825106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8390996E+00 (-0.1836581E+00)
number of electron 50.0000075 magnetization
augmentation part 2.0236784 magnetization
Broyden mixing:
rms(total) = 0.48312E+00 rms(broyden)= 0.48305E+00
rms(prec ) = 0.59154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1355 1.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2798.67510449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67928103
PAW double counting = 4729.40427945 -4667.92787264
entropy T*S EENTRO = 0.03576206
eigenvalues EBANDS = -605.71223739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87833033 eV
energy without entropy = -90.91409239 energy(sigma->0) = -90.89025101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3927377E+00 (-0.5503390E-01)
number of electron 50.0000076 magnetization
augmentation part 2.0441330 magnetization
Broyden mixing:
rms(total) = 0.17165E+00 rms(broyden)= 0.17163E+00
rms(prec ) = 0.23730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
2.1520 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2814.29558758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93116151
PAW double counting = 5445.10010467 -5383.62748774
entropy T*S EENTRO = 0.02923221
eigenvalues EBANDS = -590.94057738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48559266 eV
energy without entropy = -90.51482487 energy(sigma->0) = -90.49533673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9802881E-01 (-0.1186251E-01)
number of electron 50.0000076 magnetization
augmentation part 2.0487025 magnetization
Broyden mixing:
rms(total) = 0.46848E-01 rms(broyden)= 0.46818E-01
rms(prec ) = 0.93770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
2.3221 1.0849 1.1698 1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2829.79766978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91370625
PAW double counting = 5724.97377012 -5663.55017239
entropy T*S EENTRO = 0.02408564
eigenvalues EBANDS = -576.26884534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38756384 eV
energy without entropy = -90.41164948 energy(sigma->0) = -90.39559239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7727925E-02 (-0.5266916E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0407536 magnetization
Broyden mixing:
rms(total) = 0.37337E-01 rms(broyden)= 0.37320E-01
rms(prec ) = 0.67954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
2.1935 1.4949 0.9587 1.0932 1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2836.53569916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22006642
PAW double counting = 5766.09958406 -5704.69052602
entropy T*S EENTRO = 0.02317620
eigenvalues EBANDS = -569.81399906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37983592 eV
energy without entropy = -90.40301212 energy(sigma->0) = -90.38756132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1986636E-02 (-0.1214221E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0441471 magnetization
Broyden mixing:
rms(total) = 0.15921E-01 rms(broyden)= 0.15908E-01
rms(prec ) = 0.44630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
2.5171 2.0165 1.0441 1.0441 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2838.10322363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21461153
PAW double counting = 5733.65566680 -5672.22285200
entropy T*S EENTRO = 0.02446102
eigenvalues EBANDS = -568.26804792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38182256 eV
energy without entropy = -90.40628357 energy(sigma->0) = -90.38997623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2670873E-02 (-0.7248476E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0427387 magnetization
Broyden mixing:
rms(total) = 0.14881E-01 rms(broyden)= 0.14877E-01
rms(prec ) = 0.29457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.5943 2.5943 1.1296 1.1296 0.8744 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2842.43737158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35584590
PAW double counting = 5734.53838029 -5673.09785564
entropy T*S EENTRO = 0.02369756
eigenvalues EBANDS = -564.08475161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38449343 eV
energy without entropy = -90.40819099 energy(sigma->0) = -90.39239262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3328351E-02 (-0.3677982E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0422858 magnetization
Broyden mixing:
rms(total) = 0.83091E-02 rms(broyden)= 0.83030E-02
rms(prec ) = 0.17514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.9416 2.5434 1.2543 1.2543 1.1099 0.9161 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2844.05274951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36668243
PAW double counting = 5716.89534161 -5655.44485522
entropy T*S EENTRO = 0.02235542
eigenvalues EBANDS = -562.49215815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38782178 eV
energy without entropy = -90.41017720 energy(sigma->0) = -90.39527359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.4266575E-02 (-0.2267780E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0420829 magnetization
Broyden mixing:
rms(total) = 0.85041E-02 rms(broyden)= 0.84995E-02
rms(prec ) = 0.13364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
3.4205 2.5080 1.6266 1.1931 1.1931 0.9337 1.0003 1.0101 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.14886923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38196758
PAW double counting = 5717.65565477 -5656.19946246
entropy T*S EENTRO = 0.02110376
eigenvalues EBANDS = -561.42004442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39208836 eV
energy without entropy = -90.41319212 energy(sigma->0) = -90.39912294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1619597E-02 (-0.4726454E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0417464 magnetization
Broyden mixing:
rms(total) = 0.43865E-02 rms(broyden)= 0.43851E-02
rms(prec ) = 0.79745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
4.3913 2.6305 2.3395 1.0725 1.0725 0.9144 1.0913 1.0913 1.0456 1.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.66669081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38886234
PAW double counting = 5714.98094397 -5653.52420357
entropy T*S EENTRO = 0.02101750
eigenvalues EBANDS = -560.91119903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39370795 eV
energy without entropy = -90.41472545 energy(sigma->0) = -90.40071379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2277011E-02 (-0.6281961E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0421636 magnetization
Broyden mixing:
rms(total) = 0.28761E-02 rms(broyden)= 0.28727E-02
rms(prec ) = 0.48228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
5.1840 2.6724 2.3415 1.0924 1.0924 1.1734 1.1734 1.0103 1.0103 0.9152
0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.89668190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38464120
PAW double counting = 5716.00051349 -5654.54220951
entropy T*S EENTRO = 0.02085250
eigenvalues EBANDS = -560.68066239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39598496 eV
energy without entropy = -90.41683746 energy(sigma->0) = -90.40293580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6288479E-03 (-0.7463345E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0421158 magnetization
Broyden mixing:
rms(total) = 0.18729E-02 rms(broyden)= 0.18723E-02
rms(prec ) = 0.34511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
5.7618 2.7243 2.3616 1.1772 1.1772 1.1534 1.1534 1.0126 1.0126 0.9327
0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.97126004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38341456
PAW double counting = 5714.82502066 -5653.36731645
entropy T*S EENTRO = 0.02057708
eigenvalues EBANDS = -560.60461128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39661381 eV
energy without entropy = -90.41719090 energy(sigma->0) = -90.40347284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.7060747E-03 (-0.1586968E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0418787 magnetization
Broyden mixing:
rms(total) = 0.15192E-02 rms(broyden)= 0.15172E-02
rms(prec ) = 0.26055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8164
6.5059 3.1880 2.4867 2.1023 1.1490 1.1490 0.9935 0.9935 1.1230 1.1230
0.8914 0.9540 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2846.00178930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38172210
PAW double counting = 5715.42341607 -5653.96634041
entropy T*S EENTRO = 0.02024158
eigenvalues EBANDS = -560.57213158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39731989 eV
energy without entropy = -90.41756147 energy(sigma->0) = -90.40406708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.5998040E-03 (-0.1183790E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0420468 magnetization
Broyden mixing:
rms(total) = 0.10561E-02 rms(broyden)= 0.10551E-02
rms(prec ) = 0.16025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
7.3268 3.6178 2.6390 2.1562 1.1011 1.1011 1.1068 1.1068 0.9456 0.9456
1.0569 1.0569 0.8787 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.96695453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37769701
PAW double counting = 5715.27145919 -5653.81445353
entropy T*S EENTRO = 0.02010229
eigenvalues EBANDS = -560.60333176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39791969 eV
energy without entropy = -90.41802198 energy(sigma->0) = -90.40462045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1037840E-03 (-0.1133458E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0420391 magnetization
Broyden mixing:
rms(total) = 0.66575E-03 rms(broyden)= 0.66529E-03
rms(prec ) = 0.11322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
7.7073 4.1265 2.6528 2.0557 1.0604 1.0604 1.2715 1.2715 1.2950 1.0001
1.0001 1.0713 0.8646 0.9391 0.9391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.96943764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37797904
PAW double counting = 5715.60532484 -5654.14847618
entropy T*S EENTRO = 0.01992907
eigenvalues EBANDS = -560.60090426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39802347 eV
energy without entropy = -90.41795255 energy(sigma->0) = -90.40466650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.7701179E-04 (-0.5889512E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0419256 magnetization
Broyden mixing:
rms(total) = 0.97395E-03 rms(broyden)= 0.97275E-03
rms(prec ) = 0.13552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8353
7.8034 4.2576 2.6467 2.2136 1.3002 1.3002 0.9781 0.9781 1.0176 1.0176
1.0203 1.0203 1.0715 1.0715 0.8341 0.8341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.95930979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37805986
PAW double counting = 5715.76750197 -5654.31066832
entropy T*S EENTRO = 0.01972381
eigenvalues EBANDS = -560.61096966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39810049 eV
energy without entropy = -90.41782429 energy(sigma->0) = -90.40467509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2098054E-04 (-0.1046091E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0420029 magnetization
Broyden mixing:
rms(total) = 0.45584E-03 rms(broyden)= 0.45575E-03
rms(prec ) = 0.71149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8418
7.9815 4.4924 2.6174 2.2681 1.5764 0.9627 0.9627 1.2570 1.2570 1.1809
1.1809 1.0295 1.0295 0.9872 0.8952 0.8161 0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.93991930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37691989
PAW double counting = 5715.23001729 -5653.77289048
entropy T*S EENTRO = 0.01974972
eigenvalues EBANDS = -560.62956025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39812147 eV
energy without entropy = -90.41787119 energy(sigma->0) = -90.40470471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.2276742E-04 (-0.2670147E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0421257 magnetization
Broyden mixing:
rms(total) = 0.88479E-03 rms(broyden)= 0.88412E-03
rms(prec ) = 0.11620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
8.2854 5.0465 2.7194 2.6068 1.9970 1.0231 1.0231 1.1973 1.1973 1.0090
1.0090 1.0273 1.0273 0.9484 0.9484 0.8504 0.8038 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.93064433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37646933
PAW double counting = 5715.11132129 -5653.65398744
entropy T*S EENTRO = 0.01972380
eigenvalues EBANDS = -560.63858854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39814423 eV
energy without entropy = -90.41786803 energy(sigma->0) = -90.40471883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5812168E-05 (-0.1366807E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0421257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.68241045
-Hartree energ DENC = -2845.93410158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37680724
PAW double counting = 5715.15897405 -5653.70174197
entropy T*S EENTRO = 0.01964537
eigenvalues EBANDS = -560.63529481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39815005 eV
energy without entropy = -90.41779542 energy(sigma->0) = -90.40469850
--------------------------------------------------------------------------------------------------------
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 -79.6951 2 -79.5623 3 -79.6365 4 -79.6160 5 -93.0859
6 -93.0793 7 -92.9702 8 -92.6576 9 -39.6215 10 -39.6191
11 -39.5941 12 -39.6125 13 -39.6445 14 -39.6067 15 -39.6464
16 -39.5338 17 -39.5578 18 -44.0315
E-fermi : -5.7576 XC(G=0): -2.6590 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2087 2.00000
2 -23.9618 2.00000
3 -23.6141 2.00000
4 -23.3211 2.00000
5 -14.0866 2.00000
6 -13.2840 2.00000
7 -12.4755 2.00000
8 -11.4924 2.00000
9 -10.4445 2.00000
10 -9.9165 2.00000
11 -9.4125 2.00000
12 -9.1969 2.00000
13 -9.0013 2.00000
14 -8.7482 2.00000
15 -8.2144 2.00000
16 -8.0594 2.00000
17 -7.8346 2.00000
18 -7.5711 2.00000
19 -7.2328 2.00000
20 -6.8627 2.00000
21 -6.6510 2.00000
22 -6.3751 2.00011
23 -6.3120 2.00063
24 -6.1146 2.03005
25 -5.9121 1.96544
26 -0.0823 0.00000
27 0.2035 0.00000
28 0.5881 0.00000
29 0.6420 0.00000
30 0.7261 0.00000
31 1.1341 0.00000
32 1.4567 0.00000
33 1.5336 0.00000
34 1.6496 0.00000
35 1.6762 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -23.9624 2.00000
3 -23.6146 2.00000
4 -23.3216 2.00000
5 -14.0868 2.00000
6 -13.2844 2.00000
7 -12.4759 2.00000
8 -11.4929 2.00000
9 -10.4433 2.00000
10 -9.9179 2.00000
11 -9.4144 2.00000
12 -9.1966 2.00000
13 -9.0006 2.00000
14 -8.7491 2.00000
15 -8.2151 2.00000
16 -8.0597 2.00000
17 -7.8353 2.00000
18 -7.5711 2.00000
19 -7.2344 2.00000
20 -6.8645 2.00000
21 -6.6515 2.00000
22 -6.3768 2.00011
23 -6.3132 2.00061
24 -6.1106 2.03162
25 -5.9175 1.97984
26 0.0502 0.00000
27 0.2820 0.00000
28 0.5176 0.00000
29 0.6109 0.00000
30 0.7389 0.00000
31 0.9607 0.00000
32 1.2704 0.00000
33 1.4544 0.00000
34 1.6687 0.00000
35 1.7627 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -23.9624 2.00000
3 -23.6146 2.00000
4 -23.3215 2.00000
5 -14.0865 2.00000
6 -13.2843 2.00000
7 -12.4768 2.00000
8 -11.4930 2.00000
9 -10.4417 2.00000
10 -9.9178 2.00000
11 -9.4156 2.00000
12 -9.1988 2.00000
13 -8.9999 2.00000
14 -8.7459 2.00000
15 -8.2151 2.00000
16 -8.0628 2.00000
17 -7.8367 2.00000
18 -7.5733 2.00000
19 -7.2324 2.00000
20 -6.8664 2.00000
21 -6.6504 2.00000
22 -6.3762 2.00011
23 -6.3068 2.00072
24 -6.1178 2.02878
25 -5.9099 1.95896
26 -0.0469 0.00000
27 0.2694 0.00000
28 0.5056 0.00000
29 0.6596 0.00000
30 0.9192 0.00000
31 1.0394 0.00000
32 1.1146 0.00000
33 1.5794 0.00000
34 1.5995 0.00000
35 1.6990 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2093 2.00000
2 -23.9623 2.00000
3 -23.6146 2.00000
4 -23.3215 2.00000
5 -14.0869 2.00000
6 -13.2841 2.00000
7 -12.4762 2.00000
8 -11.4930 2.00000
9 -10.4445 2.00000
10 -9.9170 2.00000
11 -9.4134 2.00000
12 -9.1981 2.00000
13 -9.0000 2.00000
14 -8.7501 2.00000
15 -8.2126 2.00000
16 -8.0617 2.00000
17 -7.8349 2.00000
18 -7.5721 2.00000
19 -7.2353 2.00000
20 -6.8624 2.00000
21 -6.6506 2.00000
22 -6.3759 2.00011
23 -6.3131 2.00061
24 -6.1157 2.02962
25 -5.9129 1.96743
26 -0.0406 0.00000
27 0.2255 0.00000
28 0.5285 0.00000
29 0.6823 0.00000
30 0.7790 0.00000
31 1.0842 0.00000
32 1.2811 0.00000
33 1.5129 0.00000
34 1.5230 0.00000
35 1.7584 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -23.9623 2.00000
3 -23.6145 2.00000
4 -23.3216 2.00000
5 -14.0865 2.00000
6 -13.2842 2.00000
7 -12.4768 2.00000
8 -11.4933 2.00000
9 -10.4402 2.00000
10 -9.9187 2.00000
11 -9.4170 2.00000
12 -9.1980 2.00000
13 -8.9987 2.00000
14 -8.7464 2.00000
15 -8.2152 2.00000
16 -8.0627 2.00000
17 -7.8369 2.00000
18 -7.5726 2.00000
19 -7.2331 2.00000
20 -6.8673 2.00000
21 -6.6500 2.00000
22 -6.3767 2.00011
23 -6.3075 2.00071
24 -6.1130 2.03066
25 -5.9144 1.97175
26 0.0734 0.00000
27 0.3170 0.00000
28 0.5276 0.00000
29 0.6467 0.00000
30 0.8112 0.00000
31 1.0163 0.00000
32 1.1817 0.00000
33 1.3575 0.00000
34 1.4577 0.00000
35 1.6638 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -23.9622 2.00000
3 -23.6146 2.00000
4 -23.3216 2.00000
5 -14.0866 2.00000
6 -13.2840 2.00000
7 -12.4771 2.00000
8 -11.4930 2.00000
9 -10.4413 2.00000
10 -9.9179 2.00000
11 -9.4160 2.00000
12 -9.1997 2.00000
13 -8.9977 2.00000
14 -8.7474 2.00000
15 -8.2126 2.00000
16 -8.0646 2.00000
17 -7.8363 2.00000
18 -7.5736 2.00000
19 -7.2341 2.00000
20 -6.8654 2.00000
21 -6.6492 2.00000
22 -6.3763 2.00011
23 -6.3073 2.00071
24 -6.1181 2.02866
25 -5.9097 1.95859
26 -0.0377 0.00000
27 0.2722 0.00000
28 0.5941 0.00000
29 0.6762 0.00000
30 0.8483 0.00000
31 1.0454 0.00000
32 1.2680 0.00000
33 1.3690 0.00000
34 1.5500 0.00000
35 1.6486 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -23.9624 2.00000
3 -23.6145 2.00000
4 -23.3216 2.00000
5 -14.0869 2.00000
6 -13.2841 2.00000
7 -12.4762 2.00000
8 -11.4929 2.00000
9 -10.4430 2.00000
10 -9.9179 2.00000
11 -9.4147 2.00000
12 -9.1974 2.00000
13 -8.9988 2.00000
14 -8.7504 2.00000
15 -8.2127 2.00000
16 -8.0616 2.00000
17 -7.8350 2.00000
18 -7.5713 2.00000
19 -7.2360 2.00000
20 -6.8634 2.00000
21 -6.6505 2.00000
22 -6.3769 2.00011
23 -6.3137 2.00061
24 -6.1107 2.03158
25 -5.9176 1.97995
26 0.0520 0.00000
27 0.2913 0.00000
28 0.5743 0.00000
29 0.6460 0.00000
30 0.8044 0.00000
31 1.0393 0.00000
32 1.2370 0.00000
33 1.3599 0.00000
34 1.4769 0.00000
35 1.6955 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2087 2.00000
2 -23.9619 2.00000
3 -23.6142 2.00000
4 -23.3211 2.00000
5 -14.0865 2.00000
6 -13.2837 2.00000
7 -12.4769 2.00000
8 -11.4927 2.00000
9 -10.4396 2.00000
10 -9.9185 2.00000
11 -9.4170 2.00000
12 -9.1985 2.00000
13 -8.9964 2.00000
14 -8.7473 2.00000
15 -8.2123 2.00000
16 -8.0640 2.00000
17 -7.8362 2.00000
18 -7.5722 2.00000
19 -7.2344 2.00000
20 -6.8658 2.00000
21 -6.6484 2.00000
22 -6.3765 2.00011
23 -6.3074 2.00071
24 -6.1127 2.03078
25 -5.9138 1.97009
26 0.0686 0.00000
27 0.3143 0.00000
28 0.5530 0.00000
29 0.6833 0.00000
30 0.9064 0.00000
31 1.0877 0.00000
32 1.2133 0.00000
33 1.3637 0.00000
34 1.3979 0.00000
35 1.6681 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
13.683 -16.766 -0.030 -0.013 0.006 0.038 0.017 -0.007
-16.766 20.573 0.038 0.017 -0.007 -0.048 -0.021 0.009
-0.030 0.038 -10.249 0.027 -0.049 12.660 -0.036 0.066
-0.013 0.017 0.027 -10.258 0.068 -0.036 12.672 -0.091
0.006 -0.007 -0.049 0.068 -10.335 0.066 -0.091 12.775
0.038 -0.048 12.660 -0.036 0.066 -15.556 0.048 -0.089
0.017 -0.021 -0.036 12.672 -0.091 0.048 -15.574 0.122
-0.007 0.009 0.066 -0.091 12.775 -0.089 0.122 -15.711
total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.104 0.046 -0.019 0.042 0.018 -0.008
0.584 0.140 0.097 0.042 -0.018 0.018 0.008 -0.003
0.104 0.097 2.283 -0.054 0.099 0.285 -0.036 0.067
0.046 0.042 -0.054 2.311 -0.139 -0.036 0.299 -0.093
-0.019 -0.018 0.099 -0.139 2.457 0.067 -0.093 0.402
0.042 0.018 0.285 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.008 -0.003 0.067 -0.093 0.402 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 -84.30217 914.65706 43.32543 32.97267 -149.40653 -610.33835
Hartree 672.17766 1364.88044 808.89047 18.27028 -74.21255 -456.39753
E(xc) -204.20048 -203.57974 -204.29355 0.01915 -0.25888 -0.24033
Local -1169.52301 -2837.70367 -1438.03398 -53.74708 210.93616 1062.54852
n-local 15.61584 16.70394 16.89129 -0.51648 -0.12187 0.72899
augment 7.49500 6.74089 7.52254 0.29173 0.69041 -0.16312
Kinetic 752.35033 727.75497 754.94145 2.50917 12.62583 3.98338
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8537650 -3.0130432 -3.2232851 -0.2005557 0.2525578 0.1215663
in kB -4.5722376 -4.8274295 -5.1642744 -0.3213257 0.4046423 0.1947707
external PRESSURE = -4.8546472 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 0.158E+03 0.523E+02 0.435E+02 -.170E+03 -.577E+02 -.228E+01 0.123E+02 0.533E+01 -.182E-02 0.341E-02 0.305E-02
-.147E+02 -.406E+02 0.129E+03 -.137E+01 0.369E+02 -.139E+03 0.162E+02 0.356E+01 0.101E+02 0.549E-04 0.170E-02 0.137E-02
0.486E+02 0.843E+02 -.159E+03 -.425E+02 -.927E+02 0.176E+03 -.607E+01 0.813E+01 -.166E+02 -.128E-02 0.247E-02 0.400E-02
-.131E+02 -.161E+03 -.109E+02 0.515E+02 0.165E+03 0.152E+02 -.384E+02 -.380E+01 -.390E+01 0.338E-03 0.485E-03 0.370E-02
0.983E+02 0.145E+03 0.588E+01 -.101E+03 -.148E+03 -.630E+01 0.246E+01 0.275E+01 0.502E+00 -.445E-02 0.223E-02 0.600E-02
-.157E+03 0.634E+02 0.337E+02 0.161E+03 -.641E+02 -.339E+02 -.376E+01 0.906E+00 0.130E+00 0.350E-02 0.198E-02 -.239E-03
0.970E+02 -.568E+02 -.134E+03 -.992E+02 0.584E+02 0.136E+03 0.224E+01 -.116E+01 -.240E+01 0.797E-03 -.452E-03 -.331E-03
-.499E+02 -.142E+03 0.479E+02 0.509E+02 0.145E+03 -.479E+02 -.959E+00 -.330E+01 -.259E-03 -.523E-03 0.153E-02 0.450E-03
0.424E+01 0.458E+02 -.205E+02 -.391E+01 -.487E+02 0.220E+02 -.317E+00 0.286E+01 -.145E+01 -.383E-03 -.581E-04 0.574E-03
0.442E+02 0.157E+02 0.273E+02 -.467E+02 -.156E+02 -.292E+02 0.251E+01 -.459E-01 0.191E+01 -.337E-03 0.285E-03 0.418E-03
-.292E+02 0.283E+02 0.359E+02 0.304E+02 -.300E+02 -.383E+02 -.119E+01 0.170E+01 0.241E+01 0.175E-03 0.243E-03 -.125E-03
-.448E+02 0.110E+01 -.268E+02 0.468E+02 -.594E+00 0.290E+02 -.208E+01 -.524E+00 -.225E+01 0.183E-03 0.333E-03 0.290E-03
0.497E+02 -.828E+01 -.126E+02 -.529E+02 0.848E+01 0.126E+02 0.313E+01 -.228E+00 0.368E-01 0.327E-03 0.856E-04 0.177E-03
-.648E+01 -.149E+02 -.474E+02 0.780E+01 0.157E+02 0.504E+02 -.126E+01 -.726E+00 -.292E+01 -.205E-03 -.853E-05 -.329E-03
0.238E+02 -.301E+02 0.208E+02 -.264E+02 0.315E+02 -.215E+02 0.260E+01 -.146E+01 0.795E+00 -.246E-03 -.762E-04 0.687E-04
-.293E+02 -.183E+02 0.300E+02 0.313E+02 0.188E+02 -.321E+02 -.207E+01 -.522E+00 0.218E+01 -.907E-04 -.626E-04 -.118E-03
-.240E+02 -.282E+02 -.239E+02 0.250E+02 0.292E+02 0.266E+02 -.984E+00 -.108E+01 -.274E+01 -.239E-03 -.104E-03 0.301E-03
0.688E+02 -.568E+02 0.562E+02 -.744E+02 0.606E+02 -.616E+02 0.548E+01 -.371E+01 0.523E+01 0.854E-03 -.635E-03 0.131E-02
-----------------------------------------------------------------------------------------------
0.248E+02 -.157E+02 0.366E+01 -.995E-13 -.924E-13 -.497E-13 -.248E+02 0.156E+02 -.369E+01 -.335E-02 0.133E-01 0.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59360 2.63038 4.93420 -0.000873 -0.013061 -0.050461
5.30113 4.93622 3.71742 0.059025 -0.146584 0.027611
3.07053 3.50194 6.99830 0.076053 -0.240160 -0.107480
3.23306 6.11357 6.21600 0.006229 -0.272482 0.352522
3.24641 2.36656 5.82162 -0.039313 0.038612 0.084116
5.83158 3.49904 4.31485 0.014395 0.138776 -0.064339
2.61076 5.03459 7.33156 0.051148 0.414261 -0.192353
5.59588 6.55880 3.63247 0.039803 0.040911 -0.019581
3.38903 1.04894 6.48604 0.006874 -0.032394 0.034172
2.06051 2.39493 4.92231 -0.010667 0.021681 -0.047804
6.39847 2.70339 3.19160 0.015976 0.018803 0.044060
6.83576 3.75427 5.39338 -0.029153 -0.016990 -0.052872
1.12676 5.14496 7.30377 -0.087954 -0.029328 0.014951
3.18045 5.36313 8.65353 0.053219 0.035918 0.104199
4.33287 7.25924 3.25512 -0.003159 -0.045065 0.024822
6.62015 6.81460 2.56691 -0.057057 0.001011 0.086427
6.08901 7.07868 4.94381 0.018221 -0.011182 -0.058816
2.58487 6.52191 5.62769 -0.112766 0.097271 -0.179176
-----------------------------------------------------------------------------------
total drift: 0.015374 -0.016678 -0.004726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3981500461 eV
energy without entropy= -90.4177954166 energy(sigma->0) = -90.40469850
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.986 0.004 4.223
2 1.235 2.970 0.005 4.210
3 1.237 2.976 0.005 4.218
4 1.246 2.941 0.011 4.197
5 0.670 0.959 0.310 1.939
6 0.669 0.955 0.309 1.934
7 0.675 0.964 0.298 1.938
8 0.686 0.973 0.201 1.861
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.368
User time (sec): 162.997
System time (sec): 1.371
Elapsed time (sec): 164.660
Maximum memory used (kb): 891592.
Average memory used (kb): N/A
Minor page faults: 177469
Major page faults: 0
Voluntary context switches: 4269