./iterations/neb0_image04_iter277_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 09:25:58
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 0.468 0.261 0.492- 6 1.63 5 1.64
2 0.564 0.506 0.434- 6 1.63 8 1.64
3 0.279 0.351 0.667- 7 1.63 5 1.63
4 0.214 0.576 0.552- 18 0.97 7 1.65
5 0.326 0.230 0.567- 10 1.47 9 1.48 3 1.63 1 1.64
6 0.600 0.348 0.450- 12 1.49 11 1.49 2 1.63 1 1.63
7 0.234 0.504 0.699- 14 1.49 13 1.50 3 1.63 4 1.65
8 0.589 0.666 0.404- 15 1.49 16 1.49 17 1.49 2 1.64
9 0.344 0.109 0.650- 5 1.48
10 0.224 0.213 0.462- 5 1.47
11 0.650 0.297 0.318- 6 1.49
12 0.703 0.332 0.557- 6 1.49
13 0.107 0.502 0.778- 7 1.50
14 0.342 0.573 0.775- 7 1.49
15 0.469 0.742 0.448- 8 1.49
16 0.609 0.684 0.257- 8 1.49
17 0.710 0.713 0.478- 8 1.49
18 0.177 0.666 0.544- 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)
0.468092170 0.261448560 0.491842700
0.564044510 0.506249060 0.433693430
0.279332780 0.350927200 0.666721920
0.214126810 0.576260450 0.551514820
0.326082660 0.230363270 0.567027110
0.600261020 0.347768060 0.449663900
0.234094680 0.503911810 0.698722030
0.588997960 0.665745880 0.403577410
0.344204810 0.109416780 0.650165370
0.223839500 0.213079200 0.462228260
0.650079280 0.296503530 0.318432260
0.702869350 0.331615060 0.556854660
0.107351720 0.501549530 0.778241740
0.341950310 0.572707910 0.775456910
0.469087850 0.741948520 0.448122130
0.608743240 0.684240540 0.256962100
0.709535770 0.713163410 0.478167760
0.177391520 0.665618950 0.543663820
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)
0.46809217 0.26144856 0.49184270
0.56404451 0.50624906 0.43369343
0.27933278 0.35092720 0.66672192
0.21412681 0.57626045 0.55151482
0.32608266 0.23036327 0.56702711
0.60026102 0.34776806 0.44966390
0.23409468 0.50391181 0.69872203
0.58899796 0.66574588 0.40357741
0.34420481 0.10941678 0.65016537
0.22383950 0.21307920 0.46222826
0.65007928 0.29650353 0.31843226
0.70286935 0.33161506 0.55685466
0.10735172 0.50154953 0.77824174
0.34195031 0.57270791 0.77545691
0.46908785 0.74194852 0.44812213
0.60874324 0.68424054 0.25696210
0.70953577 0.71316341 0.47816776
0.17739152 0.66561895 0.54366382
position of ions in cartesian coordinates (Angst):
4.68092170 2.61448560 4.91842700
5.64044510 5.06249060 4.33693430
2.79332780 3.50927200 6.66721920
2.14126810 5.76260450 5.51514820
3.26082660 2.30363270 5.67027110
6.00261020 3.47768060 4.49663900
2.34094680 5.03911810 6.98722030
5.88997960 6.65745880 4.03577410
3.44204810 1.09416780 6.50165370
2.23839500 2.13079200 4.62228260
6.50079280 2.96503530 3.18432260
7.02869350 3.31615060 5.56854660
1.07351720 5.01549530 7.78241740
3.41950310 5.72707910 7.75456910
4.69087850 7.41948520 4.48122130
6.08743240 6.84240540 2.56962100
7.09535770 7.13163410 4.78167760
1.77391520 6.65618950 5.43663820
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3666342E+03 (-0.1431100E+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 = 858.55198337
-Hartree energ DENC = -2651.16970395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82513310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00770680
eigenvalues EBANDS = -273.30572030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.63421701 eV
energy without entropy = 366.62651021 energy(sigma->0) = 366.63164807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3656025E+03 (-0.3539352E+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 = 858.55198337
-Hartree energ DENC = -2651.16970395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82513310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295393
eigenvalues EBANDS = -638.90343730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.03174714 eV
energy without entropy = 1.02879321 energy(sigma->0) = 1.03076249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9706280E+02 (-0.9676725E+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 = 858.55198337
-Hartree energ DENC = -2651.16970395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82513310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02540755
eigenvalues EBANDS = -735.98868836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03105030 eV
energy without entropy = -96.05645785 energy(sigma->0) = -96.03951948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4373374E+01 (-0.4364371E+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 = 858.55198337
-Hartree energ DENC = -2651.16970395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82513310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02693674
eigenvalues EBANDS = -740.36359192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40442467 eV
energy without entropy = -100.43136141 energy(sigma->0) = -100.41340359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8633293E-01 (-0.8630309E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6930456 magnetization
Broyden mixing:
rms(total) = 0.22472E+01 rms(broyden)= 0.22461E+01
rms(prec ) = 0.27612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2651.16970395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82513310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02694427
eigenvalues EBANDS = -740.44993238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49075761 eV
energy without entropy = -100.51770187 energy(sigma->0) = -100.49973903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8791768E+01 (-0.3151735E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1308452 magnetization
Broyden mixing:
rms(total) = 0.11781E+01 rms(broyden)= 0.11777E+01
rms(prec ) = 0.13159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2756.04396395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63453988
PAW double counting = 3131.84253248 -3070.29588348
entropy T*S EENTRO = 0.02573215
eigenvalues EBANDS = -632.04908115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69898951 eV
energy without entropy = -91.72472165 energy(sigma->0) = -91.70756689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8628259E+00 (-0.1840903E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0437206 magnetization
Broyden mixing:
rms(total) = 0.48669E+00 rms(broyden)= 0.48659E+00
rms(prec ) = 0.59808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1214 1.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2783.13056282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77037802
PAW double counting = 4790.32936090 -4728.91812770
entropy T*S EENTRO = 0.02596276
eigenvalues EBANDS = -606.10030937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83616364 eV
energy without entropy = -90.86212641 energy(sigma->0) = -90.84481790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4086118E+00 (-0.5433905E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0622440 magnetization
Broyden mixing:
rms(total) = 0.18326E+00 rms(broyden)= 0.18320E+00
rms(prec ) = 0.25306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
2.0794 1.0592 1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2798.82045664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03747562
PAW double counting = 5512.83649389 -5451.43751051
entropy T*S EENTRO = 0.02558601
eigenvalues EBANDS = -591.25627482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42755189 eV
energy without entropy = -90.45313789 energy(sigma->0) = -90.43608056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8944462E-01 (-0.1519555E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0726355 magnetization
Broyden mixing:
rms(total) = 0.63606E-01 rms(broyden)= 0.63472E-01
rms(prec ) = 0.11762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
2.2635 1.1159 1.1159 0.7516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2812.49425669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92559867
PAW double counting = 5823.02166931 -5761.66889492
entropy T*S EENTRO = 0.02601699
eigenvalues EBANDS = -578.33537519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33810727 eV
energy without entropy = -90.36412426 energy(sigma->0) = -90.34677960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1896405E-01 (-0.4219559E-02)
number of electron 50.0000009 magnetization
augmentation part 2.0650618 magnetization
Broyden mixing:
rms(total) = 0.38236E-01 rms(broyden)= 0.38228E-01
rms(prec ) = 0.75539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.2128 1.5541 1.0252 1.0252 0.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2819.42413178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27565037
PAW double counting = 5888.38195666 -5827.05400570
entropy T*S EENTRO = 0.02468921
eigenvalues EBANDS = -571.71043655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31914322 eV
energy without entropy = -90.34383243 energy(sigma->0) = -90.32737296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2607004E-02 (-0.1836705E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0579215 magnetization
Broyden mixing:
rms(total) = 0.36680E-01 rms(broyden)= 0.36582E-01
rms(prec ) = 0.66788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
2.3010 2.3010 1.0370 1.0370 0.7475 0.7475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2824.12768751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40943309
PAW double counting = 5859.74800673 -5798.40440918
entropy T*S EENTRO = 0.02430380
eigenvalues EBANDS = -567.15853173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32175023 eV
energy without entropy = -90.34605403 energy(sigma->0) = -90.32985149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002524E-02 (-0.5339778E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0596123 magnetization
Broyden mixing:
rms(total) = 0.17358E-01 rms(broyden)= 0.17232E-01
rms(prec ) = 0.36298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.5090 2.5090 1.1629 1.1629 0.9445 0.6881 0.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2826.88041606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47416419
PAW double counting = 5833.48846349 -5772.12583159
entropy T*S EENTRO = 0.02474829
eigenvalues EBANDS = -564.49101564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32275275 eV
energy without entropy = -90.34750105 energy(sigma->0) = -90.33100218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3283160E-02 (-0.4010013E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0623755 magnetization
Broyden mixing:
rms(total) = 0.10595E-01 rms(broyden)= 0.10581E-01
rms(prec ) = 0.21846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
2.6027 2.6027 1.3609 1.1375 1.1375 0.8622 0.6796 0.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2828.32967358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48457388
PAW double counting = 5815.96254342 -5754.58021959
entropy T*S EENTRO = 0.02408771
eigenvalues EBANDS = -563.07448231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32603591 eV
energy without entropy = -90.35012362 energy(sigma->0) = -90.33406515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3056011E-02 (-0.1506467E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0623642 magnetization
Broyden mixing:
rms(total) = 0.74092E-02 rms(broyden)= 0.74072E-02
rms(prec ) = 0.14268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
4.0196 2.5315 1.9476 1.1594 1.1594 1.0745 0.9187 0.6670 0.6670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2829.77516232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51379530
PAW double counting = 5811.32313886 -5749.94041220
entropy T*S EENTRO = 0.02417619
eigenvalues EBANDS = -561.66176231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32909192 eV
energy without entropy = -90.35326811 energy(sigma->0) = -90.33715065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3531790E-02 (-0.1417901E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0602123 magnetization
Broyden mixing:
rms(total) = 0.82632E-02 rms(broyden)= 0.82513E-02
rms(prec ) = 0.13558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
4.5413 2.5777 2.2034 1.0935 1.0935 1.0768 1.0768 0.9027 0.6792 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.04243043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52959276
PAW double counting = 5809.39457428 -5748.01398802
entropy T*S EENTRO = 0.02398820
eigenvalues EBANDS = -560.41149507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33262371 eV
energy without entropy = -90.35661192 energy(sigma->0) = -90.34061978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1587020E-02 (-0.3528992E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0609735 magnetization
Broyden mixing:
rms(total) = 0.33301E-02 rms(broyden)= 0.32899E-02
rms(prec ) = 0.61877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
5.5411 2.7633 2.3891 1.1935 1.1935 1.2696 1.2696 0.6798 0.6798 0.9346
0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.19208849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52543836
PAW double counting = 5809.90911655 -5748.52725257
entropy T*S EENTRO = 0.02426963
eigenvalues EBANDS = -560.26082878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33421073 eV
energy without entropy = -90.35848037 energy(sigma->0) = -90.34230061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1787496E-02 (-0.5567265E-04)
number of electron 50.0000009 magnetization
augmentation part 2.0616815 magnetization
Broyden mixing:
rms(total) = 0.39498E-02 rms(broyden)= 0.39475E-02
rms(prec ) = 0.56538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
6.0805 2.8679 2.3977 1.8579 1.0713 1.0713 1.0335 1.0335 0.6774 0.6774
0.8935 0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.19354128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51618893
PAW double counting = 5809.37601294 -5747.99383633
entropy T*S EENTRO = 0.02422937
eigenvalues EBANDS = -560.25218643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33599823 eV
energy without entropy = -90.36022760 energy(sigma->0) = -90.34407469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4487390E-03 (-0.5472878E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0614667 magnetization
Broyden mixing:
rms(total) = 0.24743E-02 rms(broyden)= 0.24741E-02
rms(prec ) = 0.35872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
6.5357 3.1082 2.4382 2.0832 1.1725 1.1725 1.1799 1.1799 0.6779 0.6779
0.9390 0.8558 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.21614814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51612465
PAW double counting = 5810.41033165 -5749.02879284
entropy T*S EENTRO = 0.02420099
eigenvalues EBANDS = -560.22929785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33644697 eV
energy without entropy = -90.36064796 energy(sigma->0) = -90.34451396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3788653E-03 (-0.1922076E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0609838 magnetization
Broyden mixing:
rms(total) = 0.16891E-02 rms(broyden)= 0.16840E-02
rms(prec ) = 0.22146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
6.8324 3.4702 2.4378 2.1311 1.4681 1.1366 1.1366 0.9826 0.9826 0.9788
0.9788 0.8458 0.6781 0.6781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.24150027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51669820
PAW double counting = 5812.01907889 -5750.63768594
entropy T*S EENTRO = 0.02415039
eigenvalues EBANDS = -560.20470167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33682583 eV
energy without entropy = -90.36097623 energy(sigma->0) = -90.34487596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1276538E-03 (-0.3683522E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0610077 magnetization
Broyden mixing:
rms(total) = 0.11922E-02 rms(broyden)= 0.11909E-02
rms(prec ) = 0.15693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
7.2394 3.7904 2.5665 2.3652 1.5234 0.9836 0.9836 1.1588 1.1588 1.0902
0.6791 0.6791 0.8716 0.8716 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.22904813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51626893
PAW double counting = 5811.44894649 -5750.06736985
entropy T*S EENTRO = 0.02413777
eigenvalues EBANDS = -560.21702326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33695349 eV
energy without entropy = -90.36109125 energy(sigma->0) = -90.34499941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.6459681E-04 (-0.1985074E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0610741 magnetization
Broyden mixing:
rms(total) = 0.11364E-02 rms(broyden)= 0.11359E-02
rms(prec ) = 0.16074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7759
7.3120 4.1393 2.5702 2.3294 1.5683 0.9503 0.9503 1.1151 1.1151 1.1633
1.1633 0.6780 0.6780 0.9417 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.22734185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51612540
PAW double counting = 5810.96938223 -5749.58769330
entropy T*S EENTRO = 0.02412830
eigenvalues EBANDS = -560.21875343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33701808 eV
energy without entropy = -90.36114638 energy(sigma->0) = -90.34506085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2618105E-04 (-0.7401160E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0611736 magnetization
Broyden mixing:
rms(total) = 0.32056E-03 rms(broyden)= 0.31763E-03
rms(prec ) = 0.41584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
7.5425 4.4040 2.5138 2.5138 1.7618 1.0089 1.0089 1.2165 1.2165 1.1797
1.1797 0.6782 0.6782 0.9546 0.9546 0.8411 0.7731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.22276860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51593321
PAW double counting = 5810.81977260 -5749.43807868
entropy T*S EENTRO = 0.02415172
eigenvalues EBANDS = -560.22318909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33704426 eV
energy without entropy = -90.36119598 energy(sigma->0) = -90.34509484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2221182E-04 (-0.5795027E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0611480 magnetization
Broyden mixing:
rms(total) = 0.15108E-03 rms(broyden)= 0.15048E-03
rms(prec ) = 0.21309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
7.6113 4.6635 2.7532 2.4845 1.9129 1.2840 1.2840 1.0105 1.0105 1.1305
1.1305 0.6782 0.6782 1.0379 1.0379 0.8896 0.8896 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.22187854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51599751
PAW double counting = 5810.78222000 -5749.40065820
entropy T*S EENTRO = 0.02415174
eigenvalues EBANDS = -560.22403355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33706648 eV
energy without entropy = -90.36121821 energy(sigma->0) = -90.34511706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6656002E-05 (-0.1409536E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0611480 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.55198337
-Hartree energ DENC = -2831.22243724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51607920
PAW double counting = 5810.74529817 -5749.36372935
entropy T*S EENTRO = 0.02415428
eigenvalues EBANDS = -560.22357276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33707313 eV
energy without entropy = -90.36122741 energy(sigma->0) = -90.34512456
--------------------------------------------------------------------------------------------------------
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 -79.6578 2 -79.6116 3 -79.6396 4 -79.5166 5 -93.0384
6 -93.0651 7 -92.9119 8 -92.7033 9 -39.6481 10 -39.6092
11 -39.5398 12 -39.5388 13 -39.4500 14 -39.4096 15 -39.6487
16 -39.6390 17 -39.6655 18 -43.9334
E-fermi : -5.6611 XC(G=0): -2.6782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1822 2.00000
2 -23.9281 2.00000
3 -23.5958 2.00000
4 -23.3147 2.00000
5 -14.1697 2.00000
6 -13.4813 2.00000
7 -12.5237 2.00000
8 -11.5325 2.00000
9 -10.4238 2.00000
10 -9.8308 2.00000
11 -9.4406 2.00000
12 -9.2676 2.00000
13 -8.8004 2.00000
14 -8.5493 2.00000
15 -8.5235 2.00000
16 -8.0471 2.00000
17 -7.8557 2.00000
18 -7.3689 2.00000
19 -7.1773 2.00000
20 -7.0660 2.00000
21 -6.7407 2.00000
22 -6.4100 2.00000
23 -6.2058 2.00081
24 -5.8508 2.03786
25 -5.8135 1.95940
26 -0.0954 0.00000
27 0.1372 0.00000
28 0.4821 0.00000
29 0.6572 0.00000
30 0.9957 0.00000
31 1.1971 0.00000
32 1.3974 0.00000
33 1.4940 0.00000
34 1.6031 0.00000
35 1.6854 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1827 2.00000
2 -23.9286 2.00000
3 -23.5964 2.00000
4 -23.3152 2.00000
5 -14.1699 2.00000
6 -13.4818 2.00000
7 -12.5238 2.00000
8 -11.5335 2.00000
9 -10.4222 2.00000
10 -9.8317 2.00000
11 -9.4399 2.00000
12 -9.2715 2.00000
13 -8.8006 2.00000
14 -8.5471 2.00000
15 -8.5236 2.00000
16 -8.0487 2.00000
17 -7.8567 2.00000
18 -7.3687 2.00000
19 -7.1770 2.00000
20 -7.0669 2.00000
21 -6.7438 2.00000
22 -6.4122 2.00000
23 -6.2060 2.00080
24 -5.8498 2.03644
25 -5.8178 1.97142
26 0.1033 0.00000
27 0.2073 0.00000
28 0.4290 0.00000
29 0.5913 0.00000
30 0.9535 0.00000
31 1.0471 0.00000
32 1.3815 0.00000
33 1.4536 0.00000
34 1.5592 0.00000
35 1.5968 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1827 2.00000
2 -23.9285 2.00000
3 -23.5962 2.00000
4 -23.3154 2.00000
5 -14.1695 2.00000
6 -13.4817 2.00000
7 -12.5253 2.00000
8 -11.5329 2.00000
9 -10.4192 2.00000
10 -9.8331 2.00000
11 -9.4467 2.00000
12 -9.2681 2.00000
13 -8.7990 2.00000
14 -8.5477 2.00000
15 -8.5216 2.00000
16 -8.0496 2.00000
17 -7.8592 2.00000
18 -7.3690 2.00000
19 -7.1790 2.00000
20 -7.0647 2.00000
21 -6.7415 2.00000
22 -6.4107 2.00000
23 -6.2087 2.00075
24 -5.8511 2.03829
25 -5.8110 1.95194
26 -0.0287 0.00000
27 0.2244 0.00000
28 0.5230 0.00000
29 0.6876 0.00000
30 0.8260 0.00000
31 1.0246 0.00000
32 1.2057 0.00000
33 1.5165 0.00000
34 1.6426 0.00000
35 1.7888 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1828 2.00000
2 -23.9286 2.00000
3 -23.5963 2.00000
4 -23.3152 2.00000
5 -14.1700 2.00000
6 -13.4816 2.00000
7 -12.5241 2.00000
8 -11.5330 2.00000
9 -10.4238 2.00000
10 -9.8314 2.00000
11 -9.4410 2.00000
12 -9.2681 2.00000
13 -8.8007 2.00000
14 -8.5499 2.00000
15 -8.5240 2.00000
16 -8.0479 2.00000
17 -7.8564 2.00000
18 -7.3695 2.00000
19 -7.1775 2.00000
20 -7.0669 2.00000
21 -6.7413 2.00000
22 -6.4106 2.00000
23 -6.2068 2.00079
24 -5.8509 2.03793
25 -5.8151 1.96397
26 -0.0464 0.00000
27 0.1657 0.00000
28 0.5890 0.00000
29 0.6760 0.00000
30 0.7348 0.00000
31 1.2154 0.00000
32 1.3566 0.00000
33 1.4481 0.00000
34 1.6541 0.00000
35 1.6732 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1827 2.00000
2 -23.9284 2.00000
3 -23.5963 2.00000
4 -23.3154 2.00000
5 -14.1695 2.00000
6 -13.4819 2.00000
7 -12.5249 2.00000
8 -11.5336 2.00000
9 -10.4173 2.00000
10 -9.8336 2.00000
11 -9.4456 2.00000
12 -9.2717 2.00000
13 -8.7987 2.00000
14 -8.5456 2.00000
15 -8.5205 2.00000
16 -8.0508 2.00000
17 -7.8596 2.00000
18 -7.3679 2.00000
19 -7.1783 2.00000
20 -7.0647 2.00000
21 -6.7438 2.00000
22 -6.4121 2.00000
23 -6.2082 2.00076
24 -5.8493 2.03567
25 -5.8145 1.96230
26 0.1693 0.00000
27 0.2692 0.00000
28 0.5248 0.00000
29 0.6097 0.00000
30 0.8363 0.00000
31 0.9905 0.00000
32 1.2484 0.00000
33 1.3585 0.00000
34 1.4672 0.00000
35 1.6523 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9286 2.00000
3 -23.5963 2.00000
4 -23.3152 2.00000
5 -14.1695 2.00000
6 -13.4816 2.00000
7 -12.5253 2.00000
8 -11.5330 2.00000
9 -10.4189 2.00000
10 -9.8334 2.00000
11 -9.4465 2.00000
12 -9.2681 2.00000
13 -8.7988 2.00000
14 -8.5477 2.00000
15 -8.5215 2.00000
16 -8.0497 2.00000
17 -7.8593 2.00000
18 -7.3688 2.00000
19 -7.1784 2.00000
20 -7.0648 2.00000
21 -6.7416 2.00000
22 -6.4105 2.00000
23 -6.2092 2.00074
24 -5.8504 2.03722
25 -5.8119 1.95446
26 -0.0098 0.00000
27 0.2878 0.00000
28 0.5340 0.00000
29 0.6942 0.00000
30 0.8587 0.00000
31 0.9615 0.00000
32 1.3022 0.00000
33 1.4059 0.00000
34 1.5532 0.00000
35 1.6347 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9286 2.00000
3 -23.5964 2.00000
4 -23.3152 2.00000
5 -14.1699 2.00000
6 -13.4818 2.00000
7 -12.5238 2.00000
8 -11.5336 2.00000
9 -10.4220 2.00000
10 -9.8321 2.00000
11 -9.4399 2.00000
12 -9.2716 2.00000
13 -8.8005 2.00000
14 -8.5473 2.00000
15 -8.5235 2.00000
16 -8.0490 2.00000
17 -7.8566 2.00000
18 -7.3684 2.00000
19 -7.1764 2.00000
20 -7.0669 2.00000
21 -6.7436 2.00000
22 -6.4119 2.00000
23 -6.2064 2.00079
24 -5.8486 2.03474
25 -5.8190 1.97458
26 0.0985 0.00000
27 0.2376 0.00000
28 0.5681 0.00000
29 0.6683 0.00000
30 0.8909 0.00000
31 0.9979 0.00000
32 1.2415 0.00000
33 1.3392 0.00000
34 1.5569 0.00000
35 1.6575 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1823 2.00000
2 -23.9281 2.00000
3 -23.5959 2.00000
4 -23.3149 2.00000
5 -14.1694 2.00000
6 -13.4817 2.00000
7 -12.5247 2.00000
8 -11.5331 2.00000
9 -10.4169 2.00000
10 -9.8336 2.00000
11 -9.4453 2.00000
12 -9.2714 2.00000
13 -8.7982 2.00000
14 -8.5454 2.00000
15 -8.5201 2.00000
16 -8.0507 2.00000
17 -7.8592 2.00000
18 -7.3670 2.00000
19 -7.1769 2.00000
20 -7.0643 2.00000
21 -6.7432 2.00000
22 -6.4114 2.00000
23 -6.2082 2.00076
24 -5.8477 2.03343
25 -5.8152 1.96414
26 0.1541 0.00000
27 0.3215 0.00000
28 0.5907 0.00000
29 0.6206 0.00000
30 0.9149 0.00000
31 1.0547 0.00000
32 1.1017 0.00000
33 1.3158 0.00000
34 1.5031 0.00000
35 1.6594 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
13.678 -16.759 -0.027 -0.016 0.004 0.034 0.020 -0.005
-16.759 20.563 0.035 0.020 -0.005 -0.044 -0.026 0.006
-0.027 0.035 -10.244 0.019 -0.054 12.652 -0.026 0.072
-0.016 0.020 0.019 -10.235 0.057 -0.026 12.641 -0.077
0.004 -0.005 -0.054 0.057 -10.340 0.072 -0.077 12.781
0.034 -0.044 12.652 -0.026 0.072 -15.546 0.035 -0.097
0.020 -0.026 -0.026 12.641 -0.077 0.035 -15.530 0.103
-0.005 0.006 0.072 -0.077 12.781 -0.097 0.103 -15.720
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.096 0.056 -0.015 0.038 0.023 -0.006
0.584 0.140 0.089 0.052 -0.013 0.017 0.010 -0.003
0.096 0.089 2.281 -0.044 0.112 0.287 -0.027 0.074
0.056 0.052 -0.044 2.283 -0.111 -0.027 0.278 -0.078
-0.015 -0.013 0.112 -0.111 2.488 0.074 -0.078 0.420
0.038 0.017 0.287 -0.027 0.074 0.040 -0.008 0.021
0.023 0.010 -0.027 0.278 -0.078 -0.008 0.039 -0.022
-0.006 -0.003 0.074 -0.078 0.420 0.021 -0.022 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 361.31556 946.77742 -449.54303 -68.32193 -137.01816 -493.14584
Hartree 1100.01379 1340.31216 390.89373 -37.35394 -91.81310 -355.71527
E(xc) -204.50011 -203.45687 -204.62672 -0.13190 -0.11716 -0.28206
Local -2051.72891 -2826.45639 -536.68611 96.26098 223.58641 838.50699
n-local 15.56862 15.68952 16.37501 -0.35640 -0.10976 0.30366
augment 8.15641 5.94719 8.20859 0.60000 0.24390 0.33975
Kinetic 760.82534 711.41742 764.88871 9.16053 5.27111 10.19648
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8162421 -2.2365069 -2.9567455 -0.1426569 0.0432462 0.2037229
in kB -4.5121192 -3.5832807 -4.7372306 -0.2285617 0.0692881 0.3264001
external PRESSURE = -4.2775435 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
-----------------------------------------------------------------------------------------------
-.467E+02 0.152E+03 0.587E+02 0.483E+02 -.163E+03 -.653E+02 -.160E+01 0.113E+02 0.656E+01 0.612E-03 -.284E-03 -.281E-03
-.457E+02 -.677E+02 0.495E+02 0.333E+02 0.676E+02 -.469E+02 0.124E+02 0.649E-01 -.254E+01 0.188E-04 -.595E-03 0.192E-03
0.631E+02 0.799E+02 -.150E+03 -.634E+02 -.871E+02 0.164E+03 0.403E+00 0.700E+01 -.132E+02 0.287E-03 -.964E-03 0.834E-04
0.861E+02 -.103E+03 0.100E+03 -.744E+02 0.799E+02 -.126E+03 -.118E+02 0.235E+02 0.256E+02 0.182E-03 -.187E-04 0.302E-04
0.773E+02 0.155E+03 0.569E+01 -.797E+02 -.158E+03 -.637E+01 0.246E+01 0.304E+01 0.649E+00 0.337E-03 -.448E-03 -.122E-03
-.150E+03 0.699E+02 0.411E+02 0.154E+03 -.711E+02 -.416E+02 -.371E+01 0.118E+01 0.407E+00 0.451E-04 0.585E-03 -.163E-03
0.540E+02 -.760E+02 -.156E+03 -.545E+02 0.783E+02 0.158E+03 0.369E+00 -.194E+01 -.221E+01 0.102E-03 -.412E-03 0.209E-03
-.458E+02 -.142E+03 0.459E+02 0.463E+02 0.145E+03 -.467E+02 -.475E+00 -.321E+01 0.811E+00 -.111E-03 -.883E-03 0.129E-03
0.148E+01 0.447E+02 -.260E+02 -.107E+01 -.475E+02 0.279E+02 -.407E+00 0.263E+01 -.183E+01 0.510E-04 -.790E-04 0.973E-05
0.374E+02 0.223E+02 0.331E+02 -.398E+02 -.227E+02 -.355E+02 0.224E+01 0.347E+00 0.232E+01 0.313E-04 -.699E-04 -.327E-04
-.259E+02 0.214E+02 0.422E+02 0.268E+02 -.225E+02 -.448E+02 -.105E+01 0.107E+01 0.276E+01 -.659E-05 -.466E-04 0.622E-04
-.410E+02 0.121E+02 -.273E+02 0.432E+02 -.125E+02 0.295E+02 -.215E+01 0.343E+00 -.225E+01 -.305E-04 -.621E-05 -.795E-04
0.382E+02 -.555E+01 -.347E+02 -.408E+02 0.549E+01 0.363E+02 0.263E+01 0.621E-01 -.166E+01 -.135E-03 -.641E-04 0.817E-04
-.218E+02 -.268E+02 -.388E+02 0.241E+02 0.282E+02 0.405E+02 -.227E+01 -.145E+01 -.160E+01 0.139E-03 0.794E-04 0.675E-04
0.167E+02 -.336E+02 -.119E+01 -.193E+02 0.352E+02 0.214E+01 0.253E+01 -.158E+01 -.937E+00 0.530E-04 0.787E-04 -.216E-05
-.988E+01 -.172E+02 0.410E+02 0.103E+02 0.176E+02 -.441E+02 -.398E+00 -.370E+00 0.306E+01 0.656E-05 0.334E-04 0.335E-05
-.322E+02 -.240E+02 -.130E+02 0.346E+02 0.250E+02 0.145E+02 -.247E+01 -.975E+00 -.154E+01 -.752E-04 -.281E-04 -.259E-04
0.445E+02 -.947E+02 0.145E+02 -.477E+02 0.102E+03 -.154E+02 0.312E+01 -.764E+01 0.941E+00 -.929E-04 0.376E-03 -.158E-04
-----------------------------------------------------------------------------------------------
0.232E+00 -.334E+02 -.154E+02 -.497E-13 -.199E-12 0.515E-13 -.213E+00 0.334E+02 0.154E+02 0.141E-02 -.275E-02 0.147E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68092 2.61449 4.91843 0.054995 0.049335 -0.022642
5.64045 5.06249 4.33693 -0.047634 -0.089089 0.096369
2.79333 3.50927 6.66722 0.096215 -0.174657 0.131523
2.14127 5.76260 5.51515 -0.107047 0.039767 -0.118412
3.26083 2.30363 5.67027 0.104155 0.121519 -0.039605
6.00261 3.47768 4.49664 0.157461 -0.002506 -0.068484
2.34095 5.03912 6.98722 -0.086276 0.321924 0.067390
5.88998 6.65746 4.03577 -0.022157 -0.064223 -0.005757
3.44205 1.09417 6.50165 -0.000989 -0.136066 0.064203
2.23839 2.13079 4.62228 -0.192024 -0.100853 -0.160148
6.50079 2.96504 3.18432 -0.065255 -0.009550 0.093762
7.02869 3.31615 5.56855 -0.012246 0.017905 -0.027758
1.07352 5.01550 7.78242 0.062318 -0.004831 -0.073232
3.41950 5.72708 7.75457 0.006990 -0.054198 0.033031
4.69088 7.41949 4.48122 0.002337 0.032144 0.011044
6.08743 6.84241 2.56962 0.040428 0.069570 -0.020630
7.09536 7.13163 4.78168 -0.007672 0.019560 -0.031486
1.77392 6.65619 5.43664 0.016400 -0.035750 0.070831
-----------------------------------------------------------------------------------
total drift: 0.020217 -0.019744 -0.009833
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3370731326 eV
energy without entropy= -90.3612274110 energy(sigma->0) = -90.34512456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.223
2 1.230 2.985 0.004 4.220
3 1.232 2.991 0.004 4.227
4 1.242 2.952 0.010 4.205
5 0.671 0.964 0.317 1.952
6 0.667 0.956 0.315 1.939
7 0.672 0.964 0.308 1.944
8 0.686 0.978 0.206 1.871
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.152 0.001 0.000 0.152
12 0.152 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 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.79 1.17 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.200
User time (sec): 160.312
System time (sec): 0.888
Elapsed time (sec): 161.336
Maximum memory used (kb): 895280.
Average memory used (kb): N/A
Minor page faults: 159011
Major page faults: 0
Voluntary context switches: 2725