iterations/neb0_image05_iter244_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 07:53:38
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 0.471 0.257 0.491- 5 1.63 6 1.65
2 0.579 0.504 0.514- 8 1.66 6 1.66
3 0.267 0.365 0.626- 5 1.62 7 1.66
4 0.170 0.604 0.529- 18 0.97 7 1.66
5 0.326 0.229 0.559- 10 1.50 9 1.50 3 1.62 1 1.63
6 0.608 0.346 0.471- 12 1.49 11 1.50 1 1.65 2 1.66
7 0.236 0.524 0.659- 13 1.48 14 1.49 3 1.66 4 1.66
8 0.573 0.658 0.453- 15 1.48 16 1.51 17 1.51 2 1.66
9 0.339 0.125 0.666- 5 1.50
10 0.234 0.182 0.451- 5 1.50
11 0.648 0.338 0.327- 6 1.50
12 0.715 0.290 0.559- 6 1.49
13 0.137 0.530 0.770- 7 1.48
14 0.364 0.591 0.694- 7 1.49
15 0.510 0.749 0.552- 8 1.48
16 0.487 0.652 0.330- 8 1.51
17 0.712 0.708 0.422- 8 1.51
18 0.234 0.620 0.457- 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)
0.471314630 0.256961140 0.491312160
0.579462210 0.503863510 0.514335760
0.266534140 0.364743670 0.626175420
0.170383050 0.604440880 0.529050240
0.325564780 0.229080270 0.559402690
0.608162710 0.346163400 0.470867960
0.235732910 0.524340510 0.658992420
0.573037780 0.657685630 0.453359690
0.338578160 0.125000680 0.666022020
0.233943150 0.182412140 0.450864190
0.648364180 0.337584150 0.326863940
0.714533840 0.290190260 0.558750520
0.136929440 0.529994630 0.769708100
0.364386380 0.591263460 0.693886850
0.510282820 0.748601660 0.552419250
0.486884630 0.652082230 0.329791300
0.711827490 0.708027380 0.421932670
0.234163710 0.620082490 0.457323020
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)
0.47131463 0.25696114 0.49131216
0.57946221 0.50386351 0.51433576
0.26653414 0.36474367 0.62617542
0.17038305 0.60444088 0.52905024
0.32556478 0.22908027 0.55940269
0.60816271 0.34616340 0.47086796
0.23573291 0.52434051 0.65899242
0.57303778 0.65768563 0.45335969
0.33857816 0.12500068 0.66602202
0.23394315 0.18241214 0.45086419
0.64836418 0.33758415 0.32686394
0.71453384 0.29019026 0.55875052
0.13692944 0.52999463 0.76970810
0.36438638 0.59126346 0.69388685
0.51028282 0.74860166 0.55241925
0.48688463 0.65208223 0.32979130
0.71182749 0.70802738 0.42193267
0.23416371 0.62008249 0.45732302
position of ions in cartesian coordinates (Angst):
4.71314630 2.56961140 4.91312160
5.79462210 5.03863510 5.14335760
2.66534140 3.64743670 6.26175420
1.70383050 6.04440880 5.29050240
3.25564780 2.29080270 5.59402690
6.08162710 3.46163400 4.70867960
2.35732910 5.24340510 6.58992420
5.73037780 6.57685630 4.53359690
3.38578160 1.25000680 6.66022020
2.33943150 1.82412140 4.50864190
6.48364180 3.37584150 3.26863940
7.14533840 2.90190260 5.58750520
1.36929440 5.29994630 7.69708100
3.64386380 5.91263460 6.93886850
5.10282820 7.48601660 5.52419250
4.86884630 6.52082230 3.29791300
7.11827490 7.08027380 4.21932670
2.34163710 6.20082490 4.57323020
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4060 (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) : 0.3668437E+03 (-0.1429449E+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 = 901.24587579
-Hartree energ DENC = -2697.65227822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79964163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00405318
eigenvalues EBANDS = -269.27841065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.84369972 eV
energy without entropy = 366.83964654 energy(sigma->0) = 366.84234866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3629635E+03 (-0.3483184E+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 = 901.24587579
-Hartree energ DENC = -2697.65227822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79964163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00324061
eigenvalues EBANDS = -632.24107010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88022769 eV
energy without entropy = 3.87698708 energy(sigma->0) = 3.87914749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9930564E+02 (-0.9895624E+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 = 901.24587579
-Hartree energ DENC = -2697.65227822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79964163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01511565
eigenvalues EBANDS = -731.55858777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42541494 eV
energy without entropy = -95.44053059 energy(sigma->0) = -95.43045349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4628914E+01 (-0.4616396E+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 = 901.24587579
-Hartree energ DENC = -2697.65227822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79964163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01780657
eigenvalues EBANDS = -736.19019294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05432918 eV
energy without entropy = -100.07213575 energy(sigma->0) = -100.06026470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9021656E-01 (-0.9016930E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6704060 magnetization
Broyden mixing:
rms(total) = 0.22074E+01 rms(broyden)= 0.22063E+01
rms(prec ) = 0.27182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2697.65227822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79964163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01754507
eigenvalues EBANDS = -736.28014799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14454574 eV
energy without entropy = -100.16209081 energy(sigma->0) = -100.15039410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8569298E+01 (-0.3122728E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1028682 magnetization
Broyden mixing:
rms(total) = 0.11594E+01 rms(broyden)= 0.11590E+01
rms(prec ) = 0.12927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2800.08655020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53441009
PAW double counting = 3084.26745849 -3022.66412039
entropy T*S EENTRO = 0.02299744
eigenvalues EBANDS = -630.53046977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57524734 eV
energy without entropy = -91.59824478 energy(sigma->0) = -91.58291316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8018094E+00 (-0.1764447E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0199256 magnetization
Broyden mixing:
rms(total) = 0.48150E+00 rms(broyden)= 0.48143E+00
rms(prec ) = 0.58736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1364 1.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2825.45898528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.56963775
PAW double counting = 4659.73114722 -4598.21735981
entropy T*S EENTRO = 0.01902478
eigenvalues EBANDS = -606.29792955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77343792 eV
energy without entropy = -90.79246270 energy(sigma->0) = -90.77977951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3747435E+00 (-0.5467784E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0424919 magnetization
Broyden mixing:
rms(total) = 0.16641E+00 rms(broyden)= 0.16640E+00
rms(prec ) = 0.22747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.1969 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2840.49446456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80419060
PAW double counting = 5364.60215119 -5303.09395595
entropy T*S EENTRO = 0.01604460
eigenvalues EBANDS = -592.11368731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39869445 eV
energy without entropy = -90.41473905 energy(sigma->0) = -90.40404265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8580517E-01 (-0.1286831E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0450261 magnetization
Broyden mixing:
rms(total) = 0.42933E-01 rms(broyden)= 0.42911E-01
rms(prec ) = 0.85780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.3927 1.1008 1.1008 1.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2856.38418104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82144328
PAW double counting = 5664.17361385 -5602.72471237
entropy T*S EENTRO = 0.01567937
eigenvalues EBANDS = -577.09575934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31288928 eV
energy without entropy = -90.32856864 energy(sigma->0) = -90.31811573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6778696E-02 (-0.4459487E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0348173 magnetization
Broyden mixing:
rms(total) = 0.31662E-01 rms(broyden)= 0.31646E-01
rms(prec ) = 0.55311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
2.2759 2.2759 0.9537 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2864.96008492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18335250
PAW double counting = 5699.43816180 -5638.00371331
entropy T*S EENTRO = 0.01610608
eigenvalues EBANDS = -568.86095971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30611058 eV
energy without entropy = -90.32221667 energy(sigma->0) = -90.31147928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3957275E-02 (-0.8596585E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0391709 magnetization
Broyden mixing:
rms(total) = 0.11658E-01 rms(broyden)= 0.11653E-01
rms(prec ) = 0.32103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
2.6366 2.0635 0.9932 1.2452 1.1972 1.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2865.78106329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10760862
PAW double counting = 5637.42862764 -5575.95597855
entropy T*S EENTRO = 0.01674567
eigenvalues EBANDS = -568.00703493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31006786 eV
energy without entropy = -90.32681353 energy(sigma->0) = -90.31564975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2267156E-02 (-0.5983603E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0415494 magnetization
Broyden mixing:
rms(total) = 0.13477E-01 rms(broyden)= 0.13470E-01
rms(prec ) = 0.24674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.6581 2.6045 0.9553 1.1370 1.1370 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2868.62922562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20240891
PAW double counting = 5645.18395588 -5583.70453180
entropy T*S EENTRO = 0.01744347
eigenvalues EBANDS = -565.26341283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31233501 eV
energy without entropy = -90.32977848 energy(sigma->0) = -90.31814950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.2716156E-02 (-0.2567317E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0386773 magnetization
Broyden mixing:
rms(total) = 0.83608E-02 rms(broyden)= 0.83559E-02
rms(prec ) = 0.16051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
3.4319 2.4726 2.1577 0.9616 1.0755 1.0755 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2869.92075576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21085445
PAW double counting = 5633.52428201 -5572.04429712
entropy T*S EENTRO = 0.01835315
eigenvalues EBANDS = -563.98451488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31505117 eV
energy without entropy = -90.33340432 energy(sigma->0) = -90.32116888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3538204E-02 (-0.1413972E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0377680 magnetization
Broyden mixing:
rms(total) = 0.78514E-02 rms(broyden)= 0.78450E-02
rms(prec ) = 0.12055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
3.9603 2.4435 2.4435 1.1315 1.1315 0.9481 0.9481 0.9949 0.7621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.51501755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24774938
PAW double counting = 5643.32326738 -5581.84229568
entropy T*S EENTRO = 0.02009840
eigenvalues EBANDS = -562.43341828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31858937 eV
energy without entropy = -90.33868777 energy(sigma->0) = -90.32528884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1161559E-02 (-0.3640745E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0377845 magnetization
Broyden mixing:
rms(total) = 0.57584E-02 rms(broyden)= 0.57543E-02
rms(prec ) = 0.99708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
4.0128 2.4420 2.4420 1.1311 1.1311 1.0069 0.9166 0.9166 0.7018 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.72207537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24910313
PAW double counting = 5642.80030817 -5581.31959393
entropy T*S EENTRO = 0.02119271
eigenvalues EBANDS = -562.22971263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31975093 eV
energy without entropy = -90.34094364 energy(sigma->0) = -90.32681517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6159159E-03 (-0.1913591E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0383355 magnetization
Broyden mixing:
rms(total) = 0.46499E-02 rms(broyden)= 0.46463E-02
rms(prec ) = 0.95066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
4.0465 2.4313 2.4313 1.1279 1.1279 1.0171 0.8843 0.8843 0.7150 0.7150
0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.69094862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24350242
PAW double counting = 5641.21627725 -5579.73479665
entropy T*S EENTRO = 0.02208056
eigenvalues EBANDS = -562.25750879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32036685 eV
energy without entropy = -90.34244740 energy(sigma->0) = -90.32772703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) : 0.1717644E-03 (-0.4953324E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0383456 magnetization
Broyden mixing:
rms(total) = 0.43279E-02 rms(broyden)= 0.43272E-02
rms(prec ) = 0.87436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
4.3616 2.2414 2.4433 2.4433 1.2136 1.1261 1.1261 0.9097 0.9163 0.9163
0.8591 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.66605549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24307326
PAW double counting = 5640.73026058 -5579.24860668
entropy T*S EENTRO = 0.02142362
eigenvalues EBANDS = -562.28131735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32019508 eV
energy without entropy = -90.34161871 energy(sigma->0) = -90.32733629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3471940E-03 (-0.2142446E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0383699 magnetization
Broyden mixing:
rms(total) = 0.35285E-02 rms(broyden)= 0.35162E-02
rms(prec ) = 0.67572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
5.0011 3.5918 2.7394 2.4955 1.6151 0.9265 0.9265 1.1139 1.1139 1.0721
0.9628 0.8232 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.75386215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24409530
PAW double counting = 5640.09932470 -5578.61813690
entropy T*S EENTRO = 0.01948467
eigenvalues EBANDS = -562.19247487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32054228 eV
energy without entropy = -90.34002694 energy(sigma->0) = -90.32703717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.1647164E-02 (-0.8934876E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0401220 magnetization
Broyden mixing:
rms(total) = 0.55086E-02 rms(broyden)= 0.54946E-02
rms(prec ) = 0.75166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
4.0919 5.0574 2.8187 2.5470 1.5532 1.2329 1.1467 1.1467 0.9603 0.9603
0.9544 0.8444 0.6607 0.6607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.68358394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23032612
PAW double counting = 5635.82617993 -5574.34223946
entropy T*S EENTRO = 0.01706689
eigenvalues EBANDS = -562.25096597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32218944 eV
energy without entropy = -90.33925633 energy(sigma->0) = -90.32787840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6740800E-03 (-0.4935023E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0395544 magnetization
Broyden mixing:
rms(total) = 0.51800E-02 rms(broyden)= 0.51742E-02
rms(prec ) = 0.68940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
5.3420 5.4683 2.8742 2.4582 1.7973 1.0817 1.0817 1.1925 1.1925 0.8820
0.8820 1.0606 0.9929 0.8361 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.73416496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23381235
PAW double counting = 5639.17061998 -5577.68844401
entropy T*S EENTRO = 0.01550649
eigenvalues EBANDS = -562.20122034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32286352 eV
energy without entropy = -90.33837001 energy(sigma->0) = -90.32803235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3801955E-03 (-0.2586050E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0396751 magnetization
Broyden mixing:
rms(total) = 0.55105E-02 rms(broyden)= 0.55069E-02
rms(prec ) = 0.76180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7937
5.7069 5.4807 2.8620 2.4574 1.7313 1.1719 1.1719 1.1586 1.1586 0.9062
0.9062 1.0122 1.0122 0.8349 0.8349 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.64769668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22960471
PAW double counting = 5639.46277485 -5577.97972733
entropy T*S EENTRO = 0.01421135
eigenvalues EBANDS = -562.28343760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32324372 eV
energy without entropy = -90.33745507 energy(sigma->0) = -90.32798083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) : 0.1207579E-03 (-0.2873792E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0396915 magnetization
Broyden mixing:
rms(total) = 0.61650E-02 rms(broyden)= 0.61631E-02
rms(prec ) = 0.78074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7589
5.9004 2.9630 2.9630 2.8715 2.3688 1.8653 1.1809 1.1809 1.0618 1.0618
1.0978 1.0978 1.0414 0.9143 0.8221 0.7551 0.7551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.68078790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22899423
PAW double counting = 5639.04825283 -5577.56545132
entropy T*S EENTRO = 0.01586174
eigenvalues EBANDS = -562.25101952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32312296 eV
energy without entropy = -90.33898470 energy(sigma->0) = -90.32841020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2316104E-03 (-0.8141224E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0393661 magnetization
Broyden mixing:
rms(total) = 0.55939E-02 rms(broyden)= 0.55798E-02
rms(prec ) = 0.73999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
5.9233 3.6063 3.6063 2.8671 2.4072 1.8318 1.2722 1.2722 1.0076 1.0076
1.1205 1.1205 1.0656 0.9191 0.7384 0.7384 0.7181 0.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.75578641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23076895
PAW double counting = 5639.32074923 -5577.83824752
entropy T*S EENTRO = 0.01876393
eigenvalues EBANDS = -562.18016651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32289135 eV
energy without entropy = -90.34165528 energy(sigma->0) = -90.32914599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1922416E-04 (-0.5729086E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0394602 magnetization
Broyden mixing:
rms(total) = 0.44381E-02 rms(broyden)= 0.44339E-02
rms(prec ) = 0.65413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8099
6.3019 4.3553 4.3553 3.0855 2.5222 1.8085 1.5123 1.1072 1.1072 0.9831
0.9831 0.8002 0.8002 0.9390 0.8863 0.7879 0.7879 0.6320 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.76297446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23064125
PAW double counting = 5639.06220199 -5577.57952751
entropy T*S EENTRO = 0.01948767
eigenvalues EBANDS = -562.17372805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32287212 eV
energy without entropy = -90.34235980 energy(sigma->0) = -90.32936802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2524757E-03 (-0.1943258E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0393230 magnetization
Broyden mixing:
rms(total) = 0.67115E-02 rms(broyden)= 0.66948E-02
rms(prec ) = 0.10547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7702
6.3232 4.7485 4.7485 3.1025 2.5140 1.8702 1.4898 1.1018 1.1018 0.9886
0.9886 0.8009 0.8009 0.9347 0.8637 0.7851 0.7851 0.6194 0.6194 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.86414221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23399311
PAW double counting = 5640.22032112 -5578.73896454
entropy T*S EENTRO = 0.02236694
eigenvalues EBANDS = -562.07722105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32261965 eV
energy without entropy = -90.34498659 energy(sigma->0) = -90.33007529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.3624398E-03 (-0.9474074E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0391977 magnetization
Broyden mixing:
rms(total) = 0.37074E-02 rms(broyden)= 0.36908E-02
rms(prec ) = 0.54767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
6.5766 3.5002 3.5002 3.2215 2.5274 1.9629 0.9523 1.6957 0.8670 0.8670
0.9969 0.9969 1.0981 1.0981 0.9406 0.8826 0.8826 0.7812 0.7812 0.7559
0.5718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.83589936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23471752
PAW double counting = 5640.89715832 -5579.41583102
entropy T*S EENTRO = 0.01939410
eigenvalues EBANDS = -562.10354863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32298209 eV
energy without entropy = -90.34237619 energy(sigma->0) = -90.32944679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.5686584E-03 (-0.1300940E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0386122 magnetization
Broyden mixing:
rms(total) = 0.61251E-02 rms(broyden)= 0.61016E-02
rms(prec ) = 0.73891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
6.6572 4.5055 3.2855 1.9011 1.9011 2.5285 1.9981 1.7329 0.8622 0.8622
0.9919 0.9919 1.1020 1.1020 0.9150 0.9150 0.9089 0.9089 0.7213 0.7213
0.5888 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.83665213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23761157
PAW double counting = 5642.62407943 -5581.14453722
entropy T*S EENTRO = 0.01575489
eigenvalues EBANDS = -562.10083427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32355075 eV
energy without entropy = -90.33930563 energy(sigma->0) = -90.32880238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5328475E-03 (-0.1597229E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0385360 magnetization
Broyden mixing:
rms(total) = 0.90713E-02 rms(broyden)= 0.90653E-02
rms(prec ) = 0.11805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
6.7613 5.4817 3.4075 1.9271 1.9271 2.5152 2.1566 1.6973 0.7875 0.7875
0.9731 0.9731 1.0947 1.0947 0.9058 0.9058 0.8962 0.8962 0.7250 0.7250
0.6126 0.6126 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.76037814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23612340
PAW double counting = 5641.34033125 -5579.86014103
entropy T*S EENTRO = 0.01377605
eigenvalues EBANDS = -562.17482211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32408359 eV
energy without entropy = -90.33785964 energy(sigma->0) = -90.32867561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1714221E-03 (-0.4939453E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0387278 magnetization
Broyden mixing:
rms(total) = 0.10944E-01 rms(broyden)= 0.10943E-01
rms(prec ) = 0.13829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
7.1697 7.0361 3.6441 2.6038 1.7399 1.7399 2.1981 1.6601 0.7699 0.7699
0.9716 0.9716 0.9347 0.9347 1.0548 1.0548 1.0406 1.0406 0.9355 0.8729
0.7008 0.7008 0.5322 0.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.72965464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23462622
PAW double counting = 5640.42439015 -5578.94375315
entropy T*S EENTRO = 0.01354055
eigenvalues EBANDS = -562.20443113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32425502 eV
energy without entropy = -90.33779557 energy(sigma->0) = -90.32876853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.5417932E-03 (-0.2777677E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0389392 magnetization
Broyden mixing:
rms(total) = 0.11999E-01 rms(broyden)= 0.11999E-01
rms(prec ) = 0.16128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
7.2065 7.0339 3.6446 2.6170 1.7830 1.7830 2.1906 1.6736 0.7598 0.7598
0.9867 0.9867 0.9442 0.9442 1.0444 1.0444 1.0430 1.0430 0.9348 0.8712
0.7005 0.7005 0.5219 0.5219 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.65884740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23299094
PAW double counting = 5639.39039115 -5577.90937062
entropy T*S EENTRO = 0.01271949
eigenvalues EBANDS = -562.27370736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32479681 eV
energy without entropy = -90.33751630 energy(sigma->0) = -90.32903664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2495219E-03 (-0.3721852E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0390583 magnetization
Broyden mixing:
rms(total) = 0.14275E-01 rms(broyden)= 0.14274E-01
rms(prec ) = 0.19308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
7.3404 7.0274 3.6284 2.6016 1.8225 1.8225 2.2028 1.6451 0.7407 0.7407
0.9765 0.9765 1.0487 1.0487 1.0374 1.0374 0.9407 0.9407 0.9366 0.8774
0.6926 0.6926 0.5369 0.5369 0.3897 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.65004250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23325794
PAW double counting = 5639.22839541 -5577.74761346
entropy T*S EENTRO = 0.01254498
eigenvalues EBANDS = -562.28261568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32504633 eV
energy without entropy = -90.33759131 energy(sigma->0) = -90.32922799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9865273E-04 (-0.3230736E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0390545 magnetization
Broyden mixing:
rms(total) = 0.14700E-01 rms(broyden)= 0.14700E-01
rms(prec ) = 0.19973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
6.8449 7.1144 3.6690 2.6376 1.3165 2.1847 1.5897 1.5897 1.6511 0.7895
0.7895 1.0693 1.0693 1.0652 1.0652 1.0488 1.0488 0.9336 0.9336 0.9398
0.8882 0.6902 0.6902 0.5651 0.5651 0.4405 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.63831746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23293864
PAW double counting = 5639.10526153 -5577.62439229
entropy T*S EENTRO = 0.01246491
eigenvalues EBANDS = -562.29412729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32514498 eV
energy without entropy = -90.33760989 energy(sigma->0) = -90.32929995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.1377133E-03 (-0.1286101E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0390588 magnetization
Broyden mixing:
rms(total) = 0.14874E-01 rms(broyden)= 0.14874E-01
rms(prec ) = 0.19836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
7.1639 6.0322 3.7219 2.7661 2.6427 2.1934 1.4577 1.4577 1.6290 0.7931
0.7931 1.1259 1.1259 1.0789 1.0789 1.0630 1.0630 0.9280 0.9280 0.9530
0.8811 0.6688 0.6688 0.5546 0.5546 0.5069 0.5069 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.64879321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23304085
PAW double counting = 5639.12340162 -5577.64254939
entropy T*S EENTRO = 0.01257835
eigenvalues EBANDS = -562.28371247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32500727 eV
energy without entropy = -90.33758562 energy(sigma->0) = -90.32920005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3112053E-03 (-0.9445611E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0390589 magnetization
Broyden mixing:
rms(total) = 0.14491E-01 rms(broyden)= 0.14491E-01
rms(prec ) = 0.18691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
7.1830 4.6551 4.6551 3.7450 2.6458 2.1860 1.4062 1.4062 1.6211 0.7907
0.7907 1.1918 1.1918 1.0763 1.0763 1.0523 1.0523 0.9357 0.9357 0.9545
0.8937 0.6831 0.6831 0.5674 0.5674 0.4925 0.4925 0.4361 0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.66569550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23289473
PAW double counting = 5639.27116189 -5577.79026355
entropy T*S EENTRO = 0.01292459
eigenvalues EBANDS = -562.26674521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32469607 eV
energy without entropy = -90.33762066 energy(sigma->0) = -90.32900426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2848451E-03 (-0.2317566E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0390483 magnetization
Broyden mixing:
rms(total) = 0.13265E-01 rms(broyden)= 0.13265E-01
rms(prec ) = 0.16571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
7.2011 5.1762 5.1762 3.8128 2.6659 2.2005 1.3591 1.3591 1.6642 1.2790
1.2790 0.7845 0.7845 0.9604 0.9604 1.0949 1.0949 1.0291 1.0291 0.9609
0.9045 0.7565 0.7565 0.7072 0.7072 0.5666 0.5666 0.5129 0.5129 0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.68373920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23272977
PAW double counting = 5639.50178555 -5578.02081555
entropy T*S EENTRO = 0.01343814
eigenvalues EBANDS = -562.24883691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32441122 eV
energy without entropy = -90.33784936 energy(sigma->0) = -90.32889060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) : 0.2125081E-03 (-0.3044099E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0389168 magnetization
Broyden mixing:
rms(total) = 0.11120E-01 rms(broyden)= 0.11119E-01
rms(prec ) = 0.13544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
7.3357 5.2989 5.2989 4.0180 2.4154 1.4451 1.4451 2.1544 1.8630 1.8630
1.3201 1.3201 0.7901 0.7901 1.0821 1.0821 1.0431 1.0431 1.0016 1.0016
0.8882 0.7487 0.7487 0.7513 0.7513 0.6764 0.6764 0.5751 0.5751 0.4558
0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.70377816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23282531
PAW double counting = 5639.62933425 -5578.14837991
entropy T*S EENTRO = 0.01421020
eigenvalues EBANDS = -562.22943738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32419871 eV
energy without entropy = -90.33840891 energy(sigma->0) = -90.32893544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1361482E-03 (-0.3387330E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0389518 magnetization
Broyden mixing:
rms(total) = 0.75683E-02 rms(broyden)= 0.75669E-02
rms(prec ) = 0.93987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
7.6866 5.2737 5.2737 4.2861 2.6203 2.6203 1.4550 1.4550 1.6879 1.6879
0.7911 0.7911 1.1796 1.1796 1.1132 1.1132 1.1249 1.1249 0.9473 0.9473
0.8437 0.8437 0.8151 0.7104 0.7104 0.6380 0.6380 0.6654 0.5418 0.5418
0.4660 0.4660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.71323302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23244964
PAW double counting = 5639.71963266 -5578.23828119
entropy T*S EENTRO = 0.01512627
eigenvalues EBANDS = -562.22078391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32406256 eV
energy without entropy = -90.33918884 energy(sigma->0) = -90.32910465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2680550E-04 (-0.1264655E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0389509 magnetization
Broyden mixing:
rms(total) = 0.58075E-02 rms(broyden)= 0.58071E-02
rms(prec ) = 0.75438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
7.7934 5.4194 5.4194 4.4606 2.6821 2.6821 1.4842 1.4842 1.7488 1.7488
0.7912 0.7912 1.1860 1.1860 1.0995 1.0995 1.0136 1.0136 0.9209 0.9209
0.8969 0.8969 0.6644 0.6644 0.7967 0.7013 0.7013 0.5682 0.5682 0.5320
0.5320 0.4468 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.71582736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23239804
PAW double counting = 5639.90676461 -5578.42516493
entropy T*S EENTRO = 0.01537165
eigenvalues EBANDS = -562.21860474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32403576 eV
energy without entropy = -90.33940741 energy(sigma->0) = -90.32915964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8953707E-04 (-0.7013798E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0389023 magnetization
Broyden mixing:
rms(total) = 0.50516E-02 rms(broyden)= 0.50506E-02
rms(prec ) = 0.66167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
7.7977 5.4453 5.4453 4.4366 2.6692 2.6692 1.4905 1.4905 1.7562 1.7562
1.1753 1.1753 0.7913 0.7913 1.0947 1.0947 1.0181 1.0181 0.9254 0.9254
0.8966 0.8966 0.6604 0.6604 0.7847 0.6994 0.6994 0.2173 0.5314 0.5314
0.5191 0.5191 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.73100935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23247873
PAW double counting = 5640.22798144 -5578.74619086
entropy T*S EENTRO = 0.01614596
eigenvalues EBANDS = -562.20437912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32394622 eV
energy without entropy = -90.34009218 energy(sigma->0) = -90.32932821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1332862E-04 (-0.7220563E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0389136 magnetization
Broyden mixing:
rms(total) = 0.41394E-02 rms(broyden)= 0.41391E-02
rms(prec ) = 0.55504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
7.7986 5.5549 5.5549 4.4178 2.6728 2.6728 1.5178 1.5178 1.7570 1.7570
1.1368 1.1368 0.7912 0.7912 1.0860 1.0860 1.0156 1.0156 0.9522 0.9522
0.8880 0.8787 0.6756 0.6756 0.7731 0.6788 0.6788 0.5724 0.5192 0.5192
0.4800 0.4438 0.4438 0.3340 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.73576500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23252437
PAW double counting = 5640.28687771 -5578.80505880
entropy T*S EENTRO = 0.01635282
eigenvalues EBANDS = -562.19989097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32393289 eV
energy without entropy = -90.34028571 energy(sigma->0) = -90.32938383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.6436202E-04 (-0.2355288E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0388902 magnetization
Broyden mixing:
rms(total) = 0.41743E-02 rms(broyden)= 0.41730E-02
rms(prec ) = 0.57104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
7.8049 5.4657 5.4657 4.4078 2.6689 2.6689 1.5096 1.5096 1.7658 1.7658
1.1673 1.1673 0.7913 0.7913 0.2847 1.0874 1.0874 1.0222 1.0222 0.9475
0.9475 0.8971 0.8971 0.7058 0.7058 0.7292 0.6740 0.6740 0.5887 0.5325
0.5325 0.4940 0.4940 0.4679 0.4679 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.75047418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23263373
PAW double counting = 5640.40226657 -5578.92038308
entropy T*S EENTRO = 0.01712088
eigenvalues EBANDS = -562.18605943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32386853 eV
energy without entropy = -90.34098942 energy(sigma->0) = -90.32957549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.2454525E-04 (-0.1452595E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0388865 magnetization
Broyden mixing:
rms(total) = 0.37000E-02 rms(broyden)= 0.37000E-02
rms(prec ) = 0.50996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
7.8051 5.4637 5.4637 4.4063 2.6693 2.6693 1.5095 1.5095 1.7664 1.7664
1.1657 1.1657 0.7913 0.7913 1.0878 1.0878 1.0210 1.0210 0.9475 0.9475
0.3048 0.8967 0.8967 0.7039 0.7039 0.7312 0.6728 0.6728 0.0374 0.5824
0.5256 0.5256 0.4878 0.4878 0.4744 0.4744 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.74588665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23263770
PAW double counting = 5640.39304411 -5578.91117736
entropy T*S EENTRO = 0.01682849
eigenvalues EBANDS = -562.19036635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32389308 eV
energy without entropy = -90.34072157 energy(sigma->0) = -90.32950257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5487545E-06 (-0.2339688E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0388865 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.24587579
-Hartree energ DENC = -2871.74591190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23263804
PAW double counting = 5640.39381652 -5578.91194973
entropy T*S EENTRO = 0.01682932
eigenvalues EBANDS = -562.19034285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32389362 eV
energy without entropy = -90.34072294 energy(sigma->0) = -90.32950340
--------------------------------------------------------------------------------------------------------
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 -79.6885 2 -79.7184 3 -79.5882 4 -79.5924 5 -93.0318
6 -93.2335 7 -92.9700 8 -92.9162 9 -39.5369 10 -39.4916
11 -39.7262 12 -39.6997 13 -39.6609 14 -39.4642 15 -39.9095
16 -39.8461 17 -39.7692 18 -43.9187
E-fermi : -5.7091 XC(G=0): -2.6457 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1758 2.00000
2 -23.9938 2.00000
3 -23.6249 2.00000
4 -23.2886 2.00000
5 -14.0841 2.00000
6 -13.3973 2.00000
7 -12.4897 2.00000
8 -11.5925 2.00000
9 -10.5412 2.00000
10 -9.6456 2.00000
11 -9.6272 2.00000
12 -9.2159 2.00000
13 -8.8826 2.00000
14 -8.7418 2.00000
15 -8.4168 2.00000
16 -8.0803 2.00000
17 -7.8124 2.00000
18 -7.7592 2.00000
19 -7.2654 2.00000
20 -6.8858 2.00000
21 -6.7743 2.00000
22 -6.5282 2.00000
23 -6.2871 2.00034
24 -6.1023 2.01783
25 -5.8697 1.98156
26 -0.1448 0.00000
27 0.0703 0.00000
28 0.3426 0.00000
29 0.5953 0.00000
30 0.7006 0.00000
31 1.3201 0.00000
32 1.3916 0.00000
33 1.5633 0.00000
34 1.6827 0.00000
35 1.7933 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1763 2.00000
2 -23.9943 2.00000
3 -23.6254 2.00000
4 -23.2891 2.00000
5 -14.0843 2.00000
6 -13.3977 2.00000
7 -12.4904 2.00000
8 -11.5923 2.00000
9 -10.5423 2.00000
10 -9.6440 2.00000
11 -9.6266 2.00000
12 -9.2155 2.00000
13 -8.8876 2.00000
14 -8.7427 2.00000
15 -8.4163 2.00000
16 -8.0865 2.00000
17 -7.8095 2.00000
18 -7.7547 2.00000
19 -7.2676 2.00000
20 -6.8894 2.00000
21 -6.7745 2.00000
22 -6.5294 2.00000
23 -6.2878 2.00033
24 -6.1028 2.01769
25 -5.8716 1.98650
26 -0.0490 0.00000
27 0.2221 0.00000
28 0.3116 0.00000
29 0.5761 0.00000
30 0.8223 0.00000
31 0.9494 0.00000
32 1.2341 0.00000
33 1.5147 0.00000
34 1.6224 0.00000
35 1.7041 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.9943 2.00000
3 -23.6254 2.00000
4 -23.2891 2.00000
5 -14.0840 2.00000
6 -13.3978 2.00000
7 -12.4912 2.00000
8 -11.5926 2.00000
9 -10.5373 2.00000
10 -9.6494 2.00000
11 -9.6305 2.00000
12 -9.2150 2.00000
13 -8.8803 2.00000
14 -8.7420 2.00000
15 -8.4208 2.00000
16 -8.0860 2.00000
17 -7.8118 2.00000
18 -7.7576 2.00000
19 -7.2665 2.00000
20 -6.8814 2.00000
21 -6.7769 2.00000
22 -6.5287 2.00000
23 -6.2899 2.00032
24 -6.1009 2.01821
25 -5.8679 1.97708
26 -0.1218 0.00000
27 0.1400 0.00000
28 0.5481 0.00000
29 0.5670 0.00000
30 0.6116 0.00000
31 1.0383 0.00000
32 1.3470 0.00000
33 1.4657 0.00000
34 1.6103 0.00000
35 1.7425 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1763 2.00000
2 -23.9943 2.00000
3 -23.6254 2.00000
4 -23.2891 2.00000
5 -14.0843 2.00000
6 -13.3975 2.00000
7 -12.4902 2.00000
8 -11.5931 2.00000
9 -10.5414 2.00000
10 -9.6460 2.00000
11 -9.6276 2.00000
12 -9.2164 2.00000
13 -8.8830 2.00000
14 -8.7424 2.00000
15 -8.4174 2.00000
16 -8.0809 2.00000
17 -7.8129 2.00000
18 -7.7599 2.00000
19 -7.2659 2.00000
20 -6.8867 2.00000
21 -6.7748 2.00000
22 -6.5290 2.00000
23 -6.2881 2.00033
24 -6.1029 2.01765
25 -5.8705 1.98361
26 -0.1499 0.00000
27 0.0726 0.00000
28 0.5084 0.00000
29 0.6534 0.00000
30 0.7540 0.00000
31 0.9332 0.00000
32 1.3899 0.00000
33 1.4902 0.00000
34 1.6258 0.00000
35 1.7145 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1761 2.00000
2 -23.9943 2.00000
3 -23.6255 2.00000
4 -23.2891 2.00000
5 -14.0839 2.00000
6 -13.3979 2.00000
7 -12.4913 2.00000
8 -11.5920 2.00000
9 -10.5380 2.00000
10 -9.6474 2.00000
11 -9.6293 2.00000
12 -9.2142 2.00000
13 -8.8847 2.00000
14 -8.7424 2.00000
15 -8.4195 2.00000
16 -8.0919 2.00000
17 -7.8085 2.00000
18 -7.7526 2.00000
19 -7.2679 2.00000
20 -6.8840 2.00000
21 -6.7764 2.00000
22 -6.5290 2.00000
23 -6.2900 2.00032
24 -6.1002 2.01842
25 -5.8695 1.98108
26 -0.0100 0.00000
27 0.2191 0.00000
28 0.4825 0.00000
29 0.6282 0.00000
30 0.7326 0.00000
31 1.0230 0.00000
32 1.2307 0.00000
33 1.2976 0.00000
34 1.3974 0.00000
35 1.5095 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1761 2.00000
2 -23.9943 2.00000
3 -23.6254 2.00000
4 -23.2892 2.00000
5 -14.0839 2.00000
6 -13.3978 2.00000
7 -12.4912 2.00000
8 -11.5927 2.00000
9 -10.5372 2.00000
10 -9.6493 2.00000
11 -9.6305 2.00000
12 -9.2150 2.00000
13 -8.8802 2.00000
14 -8.7420 2.00000
15 -8.4209 2.00000
16 -8.0860 2.00000
17 -7.8117 2.00000
18 -7.7575 2.00000
19 -7.2664 2.00000
20 -6.8814 2.00000
21 -6.7766 2.00000
22 -6.5289 2.00000
23 -6.2903 2.00031
24 -6.1006 2.01828
25 -5.8680 1.97719
26 -0.1292 0.00000
27 0.1257 0.00000
28 0.5692 0.00000
29 0.7390 0.00000
30 0.8231 0.00000
31 0.9887 0.00000
32 1.0920 0.00000
33 1.3630 0.00000
34 1.4312 0.00000
35 1.6112 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1761 2.00000
2 -23.9945 2.00000
3 -23.6254 2.00000
4 -23.2891 2.00000
5 -14.0843 2.00000
6 -13.3977 2.00000
7 -12.4903 2.00000
8 -11.5924 2.00000
9 -10.5422 2.00000
10 -9.6440 2.00000
11 -9.6266 2.00000
12 -9.2155 2.00000
13 -8.8875 2.00000
14 -8.7428 2.00000
15 -8.4164 2.00000
16 -8.0866 2.00000
17 -7.8094 2.00000
18 -7.7547 2.00000
19 -7.2675 2.00000
20 -6.8896 2.00000
21 -6.7743 2.00000
22 -6.5293 2.00000
23 -6.2881 2.00033
24 -6.1023 2.01780
25 -5.8717 1.98654
26 -0.0530 0.00000
27 0.1690 0.00000
28 0.4792 0.00000
29 0.6032 0.00000
30 0.9225 0.00000
31 1.0213 0.00000
32 1.0918 0.00000
33 1.3218 0.00000
34 1.5030 0.00000
35 1.6352 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1757 2.00000
2 -23.9939 2.00000
3 -23.6251 2.00000
4 -23.2887 2.00000
5 -14.0838 2.00000
6 -13.3977 2.00000
7 -12.4911 2.00000
8 -11.5916 2.00000
9 -10.5376 2.00000
10 -9.6470 2.00000
11 -9.6292 2.00000
12 -9.2139 2.00000
13 -8.8845 2.00000
14 -8.7420 2.00000
15 -8.4195 2.00000
16 -8.0914 2.00000
17 -7.8079 2.00000
18 -7.7521 2.00000
19 -7.2674 2.00000
20 -6.8837 2.00000
21 -6.7754 2.00000
22 -6.5285 2.00000
23 -6.2896 2.00032
24 -6.0996 2.01860
25 -5.8688 1.97937
26 -0.0125 0.00000
27 0.1777 0.00000
28 0.5257 0.00000
29 0.7666 0.00000
30 0.9089 0.00000
31 1.0765 0.00000
32 1.1540 0.00000
33 1.2207 0.00000
34 1.2606 0.00000
35 1.4980 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
13.682 -16.764 -0.028 -0.024 0.005 0.036 0.030 -0.007
-16.764 20.571 0.036 0.030 -0.007 -0.046 -0.038 0.009
-0.028 0.036 -10.251 0.012 -0.055 12.663 -0.016 0.074
-0.024 0.030 0.012 -10.235 0.045 -0.016 12.641 -0.060
0.005 -0.007 -0.055 0.045 -10.355 0.074 -0.060 12.801
0.036 -0.046 12.663 -0.016 0.074 -15.561 0.021 -0.099
0.030 -0.038 -0.016 12.641 -0.060 0.021 -15.531 0.081
-0.007 0.009 0.074 -0.060 12.801 -0.099 0.081 -15.747
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.100 0.083 -0.025 0.040 0.033 -0.009
0.580 0.140 0.093 0.076 -0.016 0.018 0.015 -0.004
0.100 0.093 2.276 -0.027 0.108 0.286 -0.017 0.075
0.083 0.076 -0.027 2.262 -0.087 -0.017 0.267 -0.061
-0.025 -0.016 0.108 -0.087 2.498 0.075 -0.061 0.430
0.040 0.018 0.286 -0.017 0.075 0.041 -0.005 0.022
0.033 0.015 -0.017 0.267 -0.061 -0.005 0.036 -0.017
-0.009 -0.004 0.075 -0.061 0.430 0.022 -0.017 0.082
------------------------ 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 672.32604 959.29884 -730.38103 -66.28847 -56.05498 -380.54332
Hartree 1338.31545 1405.25848 128.27037 -43.55157 -31.64073 -250.91555
E(xc) -203.92264 -203.35263 -204.17202 -0.04444 -0.06675 -0.36927
Local -2590.58805 -2925.03006 17.04863 108.37964 83.35354 612.76365
n-local 16.16067 15.80030 16.71233 0.30699 -0.42575 -0.41923
augment 7.39460 6.96718 7.41736 -0.01938 0.30036 0.99557
Kinetic 749.44418 728.53709 754.30125 0.93329 4.25031 18.17674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3366940 -4.9877458 -3.2700650 -0.2839395 -0.2839902 -0.3114144
in kB -5.3459755 -7.9912533 -5.2392240 -0.4549215 -0.4550027 -0.4989411
external PRESSURE = -6.1921509 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
-----------------------------------------------------------------------------------------------
-.496E+02 0.160E+03 0.789E+02 0.518E+02 -.172E+03 -.886E+02 -.171E+01 0.118E+02 0.947E+01 -.216E-02 -.261E-01 -.123E-01
-.934E+02 -.689E+02 -.513E+02 0.894E+02 0.687E+02 0.715E+02 0.421E+01 -.937E-01 -.203E+02 0.240E-01 -.399E-01 -.216E-01
0.103E+03 0.634E+02 -.109E+03 -.109E+03 -.656E+02 0.116E+03 0.607E+01 0.300E+01 -.731E+01 0.190E-01 -.863E-01 -.227E-01
0.157E+03 -.128E+03 0.655E+02 -.195E+03 0.137E+03 -.610E+02 0.386E+02 -.925E+01 -.438E+01 -.844E-02 0.242E-01 -.359E-01
0.774E+02 0.163E+03 -.696E+01 -.792E+02 -.165E+03 0.690E+01 0.151E+01 0.223E+01 0.329E-01 0.182E-01 -.256E-01 -.166E-01
-.149E+03 0.660E+02 0.583E+02 0.153E+03 -.675E+02 -.595E+02 -.371E+01 0.170E+01 0.135E+01 -.904E-02 -.230E-01 -.308E-02
0.315E+02 -.701E+02 -.141E+03 -.304E+02 0.735E+02 0.143E+03 -.888E+00 -.366E+01 -.240E+01 -.479E-02 -.126E-01 0.121E-02
-.366E+02 -.143E+03 0.592E+02 0.362E+02 0.145E+03 -.603E+02 0.628E+00 -.291E+01 0.888E+00 0.720E-02 0.159E-02 -.979E-02
0.299E+01 0.399E+02 -.333E+02 -.269E+01 -.420E+02 0.355E+02 -.256E+00 0.218E+01 -.223E+01 0.101E-02 0.271E-02 -.585E-02
0.327E+02 0.276E+02 0.323E+02 -.346E+02 -.286E+02 -.345E+02 0.192E+01 0.975E+00 0.227E+01 0.591E-02 -.366E-03 0.310E-02
-.237E+02 0.105E+02 0.476E+02 0.244E+02 -.107E+02 -.505E+02 -.847E+00 0.212E+00 0.299E+01 -.197E-02 -.166E-02 0.391E-02
-.405E+02 0.226E+02 -.209E+02 0.427E+02 -.237E+02 0.228E+02 -.227E+01 0.121E+01 -.187E+01 -.408E-02 -.351E-03 -.312E-02
0.300E+02 -.810E+01 -.439E+02 -.322E+02 0.824E+01 0.462E+02 0.213E+01 -.121E+00 -.242E+01 -.615E-02 -.780E-03 0.681E-02
-.223E+02 -.288E+02 -.340E+02 0.249E+02 0.301E+02 0.348E+02 -.271E+01 -.142E+01 -.727E+00 0.792E-02 0.377E-02 0.300E-02
0.298E+01 -.362E+02 -.191E+02 -.436E+01 0.382E+02 0.213E+02 0.133E+01 -.196E+01 -.212E+01 0.208E-02 0.372E-02 -.172E-02
0.119E+02 -.159E+02 0.421E+02 -.135E+02 0.159E+02 -.444E+02 0.168E+01 0.127E+00 0.246E+01 0.105E-02 -.198E-03 -.178E-02
-.334E+02 -.239E+02 0.136E+02 0.359E+02 0.248E+02 -.142E+02 -.280E+01 -.101E+01 0.606E+00 0.278E-03 0.252E-03 -.103E-02
-.381E+02 -.316E+02 0.795E+02 0.432E+02 0.331E+02 -.858E+02 -.519E+01 -.144E+01 0.620E+01 0.552E-02 0.308E-02 -.120E-01
-----------------------------------------------------------------------------------------------
-.377E+02 -.137E+01 0.176E+02 -.284E-13 0.711E-13 -.711E-13 0.377E+02 0.155E+01 -.175E+02 0.556E-01 -.177E+00 -.129E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71315 2.56961 4.91312 0.524937 0.152635 -0.191059
5.79462 5.03864 5.14336 0.180670 -0.324452 -0.102210
2.66534 3.64744 6.26175 -0.298312 0.659796 0.292258
1.70383 6.04441 5.29050 0.045896 -0.195823 0.085890
3.25565 2.29080 5.59403 -0.223528 -0.270554 -0.043618
6.08163 3.46163 4.70868 -0.233101 0.141750 0.112635
2.35733 5.24341 6.58992 0.216578 -0.317216 -0.081808
5.73038 6.57686 4.53360 0.227641 -0.165427 -0.255016
3.38578 1.25001 6.66022 0.041547 0.097445 -0.071262
2.33943 1.82412 4.50864 0.052793 0.038614 0.075054
6.48364 3.37584 3.26864 -0.086371 0.065570 0.111834
7.14534 2.90190 5.58751 -0.035845 0.079187 0.016029
1.36929 5.29995 7.69708 -0.046925 0.012070 -0.121506
3.64386 5.91263 6.93887 -0.038307 -0.121231 0.094380
5.10283 7.48602 5.52419 -0.044518 0.000937 0.089912
4.86885 6.52082 3.29791 0.134271 0.146401 0.080048
7.11827 7.08027 4.21933 -0.301569 -0.106913 -0.025296
2.34164 6.20082 4.57323 -0.115858 0.107213 -0.066265
-----------------------------------------------------------------------------------
total drift: -0.003232 -0.000355 0.001006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3238936247 eV
energy without entropy= -90.3407229406 energy(sigma->0) = -90.32950340
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.235 2.961 0.005 4.201
3 1.231 2.985 0.004 4.220
4 1.248 2.937 0.011 4.196
5 0.669 0.960 0.320 1.950
6 0.669 0.943 0.296 1.908
7 0.673 0.952 0.291 1.917
8 0.687 0.971 0.198 1.856
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.70 1.13 25.99
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 169.929
User time (sec): 168.513
System time (sec): 1.416
Elapsed time (sec): 170.098
Maximum memory used (kb): 908120.
Average memory used (kb): N/A
Minor page faults: 276185
Major page faults: 0
Voluntary context switches: 2474