./iterations/neb1_max2_image01_iter76_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (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 2024.09.26 23:07:43
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 = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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 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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 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 = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.078 0.981 0.642-
2 0.960 0.656 0.782-
3 0.474 0.417 0.435-
4 0.088 0.313 0.770-
5 0.253 0.061 0.491-
6 0.435 0.120 0.836-
7 0.189 0.012 0.817-
8 0.796 0.117 0.585- 20 1.25
9 0.027 0.761 0.331-
10 0.149 0.438 0.390-
11 0.093 0.625 0.304-
12 0.508 0.655 0.177-
13 0.343 0.135 0.398-
14 0.843 0.896 0.813-
15 0.114 0.805 0.059-
16 0.275 0.744 0.339-
17 0.299 0.551 0.737-
18 0.673 0.758 0.833-
19 0.999 0.316 0.536-
20 0.829 0.199 0.635- 8 1.25
21 0.667 0.316 0.465-
22 0.782 0.184 0.370-
23 0.030 0.907 0.752-
24 0.819 0.352 0.779-
25 0.886 0.781 0.689-
26 0.496 0.814 0.740-
27 0.457 0.660 0.737-
28 0.851 0.011 0.351-
29 0.553 0.208 0.315-
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.077725410 0.980872810 0.641555600
0.960149320 0.656180930 0.781660670
0.473575290 0.416900370 0.435123320
0.087902670 0.312988550 0.770063250
0.252931440 0.060734170 0.491481090
0.434825030 0.120027650 0.836344490
0.189221980 0.012014330 0.817038010
0.795986470 0.116939060 0.585343210
0.027161500 0.760632370 0.330900830
0.148506540 0.437804720 0.390129430
0.092585760 0.624827160 0.304348690
0.508376470 0.655261060 0.176628200
0.342600220 0.134630150 0.398484340
0.843258780 0.895830320 0.812705520
0.114454450 0.805260940 0.058899010
0.275033150 0.744042320 0.338735040
0.299040880 0.551110980 0.737218330
0.673275120 0.757741060 0.833132490
0.998550000 0.316121280 0.536407310
0.829281130 0.198741340 0.634848940
0.666506370 0.315623320 0.465029210
0.782460090 0.183578940 0.369804630
0.029794000 0.906840910 0.751879330
0.818692050 0.352010610 0.778821110
0.885820610 0.780873800 0.688616560
0.496013120 0.814217860 0.739562050
0.457153210 0.660024980 0.736558970
0.850946500 0.011314230 0.350579050
0.553456820 0.207620220 0.314513390
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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 -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= -0.514E-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 = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.07772541 0.98087281 0.64155560
0.96014932 0.65618093 0.78166067
0.47357529 0.41690037 0.43512332
0.08790267 0.31298855 0.77006325
0.25293144 0.06073417 0.49148109
0.43482503 0.12002765 0.83634449
0.18922198 0.01201433 0.81703801
0.79598647 0.11693906 0.58534321
0.02716150 0.76063237 0.33090083
0.14850654 0.43780472 0.39012943
0.09258576 0.62482716 0.30434869
0.50837647 0.65526106 0.17662820
0.34260022 0.13463015 0.39848434
0.84325878 0.89583032 0.81270552
0.11445445 0.80526094 0.05889901
0.27503315 0.74404232 0.33873504
0.29904088 0.55111098 0.73721833
0.67327512 0.75774106 0.83313249
0.99855000 0.31612128 0.53640731
0.82928113 0.19874134 0.63484894
0.66650637 0.31562332 0.46502921
0.78246009 0.18357894 0.36980463
0.02979400 0.90684091 0.75187933
0.81869205 0.35201061 0.77882111
0.88582061 0.78087380 0.68861656
0.49601312 0.81421786 0.73956205
0.45715321 0.66002498 0.73655897
0.85094650 0.01131423 0.35057905
0.55345682 0.20762022 0.31451339
position of ions in cartesian coordinates (Angst):
1.16588115 11.77047372 7.69866720
14.40223980 7.87417116 9.37992804
7.10362935 5.00280444 5.22147984
1.31854005 3.75586260 9.24075900
3.79397160 0.72881004 5.89777308
6.52237545 1.44033180 10.03613388
2.83832970 0.14417196 9.80445612
11.93979705 1.40326872 7.02411852
0.40742250 9.12758844 3.97080996
2.22759810 5.25365664 4.68155316
1.38878640 7.49792592 3.65218428
7.62564705 7.86313272 2.11953840
5.13900330 1.61556180 4.78181208
12.64888170 10.74996384 9.75246624
1.71681675 9.66313128 0.70678812
4.12549725 8.92850784 4.06482048
4.48561320 6.61333176 8.84661996
10.09912680 9.09289272 9.99758988
14.97825000 3.79345536 6.43688772
12.43921695 2.38489608 7.61818728
9.99759555 3.78747984 5.58035052
11.73690135 2.20294728 4.43765556
0.44691000 10.88209092 9.02255196
12.28038075 4.22412732 9.34585332
13.28730915 9.37048560 8.26339872
7.44019680 9.77061432 8.87474460
6.85729815 7.92029976 8.83870764
12.76419750 0.13577076 4.20694860
8.30185230 2.49144264 3.77416068
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2425
Maximum index for augmentation-charges 4332 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.2781722E+03 (-0.1430613E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1265.50780719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.50949810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01262107
eigenvalues EBANDS = -234.15275056
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 278.17220857 eV
energy without entropy = 278.18482965 energy(sigma->0) = 278.17641560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2490416E+03 (-0.2413275E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1265.50780719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.50949810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00720291
eigenvalues EBANDS = -483.19975852
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.13061877 eV
energy without entropy = 29.13782168 energy(sigma->0) = 29.13301974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.7336266E+02 (-0.6176022E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1265.50780719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.50949810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04606582
eigenvalues EBANDS = -556.61568574
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.23203972 eV
energy without entropy = -44.27810553 energy(sigma->0) = -44.24739499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1319901E+02 (-0.9928084E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1265.50780719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.50949810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17226547
eigenvalues EBANDS = -569.59636933
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.43105459 eV
energy without entropy = -57.25878912 energy(sigma->0) = -57.37363277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1492605E+01 (-0.1399897E+01)
number of electron 63.9999996 magnetization
augmentation part 0.7944803 magnetization
Broyden mixing:
rms(total) = 0.26235E+01 rms(broyden)= 0.26222E+01
rms(prec ) = 0.37365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1265.50780719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.50949810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.15181503
eigenvalues EBANDS = -571.10942446
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92365928 eV
energy without entropy = -58.77184425 energy(sigma->0) = -58.87305427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5815459E+02 (-0.6758858E+02)
number of electron 64.0000005 magnetization
augmentation part -2.1244168 magnetization
Broyden mixing:
rms(total) = 0.47732E+01 rms(broyden)= 0.47706E+01
rms(prec ) = 0.64869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3411
0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1411.48016301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.67843581
PAW double counting = 1866.46965350 -1767.22037076
entropy T*S EENTRO = 0.01424784
eigenvalues EBANDS = -490.85655496
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.07825239 eV
energy without entropy = -117.09250023 energy(sigma->0) = -117.08300167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.6206026E+02 (-0.6485175E+01)
number of electron 63.9999971 magnetization
augmentation part -1.0382478 magnetization
Broyden mixing:
rms(total) = 0.28256E+01 rms(broyden)= 0.28247E+01
rms(prec ) = 0.38669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2415
0.2415 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1311.47546893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.02778722
PAW double counting = 1723.49918794 -1623.53767630
entropy T*S EENTRO = 0.10631809
eigenvalues EBANDS = -524.95464457
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.01799737 eV
energy without entropy = -55.12431546 energy(sigma->0) = -55.05343673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.7809083E+01 (-0.2880596E+01)
number of electron 63.9999968 magnetization
augmentation part -0.8550377 magnetization
Broyden mixing:
rms(total) = 0.24806E+01 rms(broyden)= 0.24803E+01
rms(prec ) = 0.34174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2996
0.3633 0.2677 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1307.00303575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.76861717
PAW double counting = 1720.25323656 -1620.25308162
entropy T*S EENTRO = 0.01268248
eigenvalues EBANDS = -521.30383193
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.20891392 eV
energy without entropy = -47.22159640 energy(sigma->0) = -47.21314141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3358123E+01 (-0.5999919E+00)
number of electron 63.9999979 magnetization
augmentation part -1.1586952 magnetization
Broyden mixing:
rms(total) = 0.23487E+01 rms(broyden)= 0.23485E+01
rms(prec ) = 0.32218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3902
0.4617 0.4617 0.3186 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1309.36687189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.85068181
PAW double counting = 1700.00088331 -1600.04541389
entropy T*S EENTRO = -0.03460695
eigenvalues EBANDS = -515.57196236
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.85079078 eV
energy without entropy = -43.81618383 energy(sigma->0) = -43.83925513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1715742E+01 (-0.9543205E+01)
number of electron 64.0000029 magnetization
augmentation part -0.9223591 magnetization
Broyden mixing:
rms(total) = 0.31657E+01 rms(broyden)= 0.31628E+01
rms(prec ) = 0.42846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3814
0.4986 0.4986 0.3397 0.3397 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1296.27983320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.11702377
PAW double counting = 1622.59150024 -1522.55178404
entropy T*S EENTRO = 0.01131456
eigenvalues EBANDS = -529.77125365
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.56653314 eV
energy without entropy = -45.57784769 energy(sigma->0) = -45.57030466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1337506E+01 (-0.1745093E+01)
number of electron 64.0000029 magnetization
augmentation part -0.7765591 magnetization
Broyden mixing:
rms(total) = 0.33085E+01 rms(broyden)= 0.33080E+01
rms(prec ) = 0.46011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
0.5994 0.5994 0.3273 0.3273 0.2067 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1286.44831296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.59681446
PAW double counting = 1606.31557966 -1506.12691761
entropy T*S EENTRO = 0.03109961
eigenvalues EBANDS = -540.58880115
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.90403879 eV
energy without entropy = -46.93513840 energy(sigma->0) = -46.91440533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2620637E+01 (-0.2594139E+01)
number of electron 64.0000001 magnetization
augmentation part 0.2880394 magnetization
Broyden mixing:
rms(total) = 0.22822E+01 rms(broyden)= 0.22809E+01
rms(prec ) = 0.32222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3740
0.9008 0.3304 0.3304 0.3383 0.3383 0.1899 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1281.62371911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.18860631
PAW double counting = 1637.97776882 -1537.75285347
entropy T*S EENTRO = -0.01605605
eigenvalues EBANDS = -542.37364706
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.28340138 eV
energy without entropy = -44.26734533 energy(sigma->0) = -44.27804936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.3416921E+01 (-0.1270503E+01)
number of electron 64.0000008 magnetization
augmentation part -0.0581847 magnetization
Broyden mixing:
rms(total) = 0.18093E+01 rms(broyden)= 0.18086E+01
rms(prec ) = 0.25373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
1.1162 0.3517 0.3517 0.3519 0.3519 0.1914 0.1914 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1290.36761030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.53114133
PAW double counting = 1668.86174986 -1568.70897226
entropy T*S EENTRO = -0.21024006
eigenvalues EBANDS = -530.28904766
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.86647991 eV
energy without entropy = -40.65623985 energy(sigma->0) = -40.79639989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.1407347E+01 (-0.4097914E+00)
number of electron 64.0000007 magnetization
augmentation part -0.8503670 magnetization
Broyden mixing:
rms(total) = 0.18083E+01 rms(broyden)= 0.18071E+01
rms(prec ) = 0.24240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3710
1.2233 0.3638 0.3638 0.3528 0.3528 0.2625 0.1601 0.1300 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1296.32800100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.78954799
PAW double counting = 1692.84750207 -1592.72835257
entropy T*S EENTRO = -0.18982034
eigenvalues EBANDS = -523.16650844
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.45913311 eV
energy without entropy = -39.26931277 energy(sigma->0) = -39.39585967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6313009E+00 (-0.5230853E+00)
number of electron 63.9999977 magnetization
augmentation part -0.7384924 magnetization
Broyden mixing:
rms(total) = 0.18684E+01 rms(broyden)= 0.18651E+01
rms(prec ) = 0.25960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3717
1.2795 0.3494 0.3494 0.4178 0.4178 0.2619 0.2619 0.1422 0.1422 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1297.98747694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.76263666
PAW double counting = 1713.68742072 -1613.55976579
entropy T*S EENTRO = 0.02982030
eigenvalues EBANDS = -522.33956814
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.09043401 eV
energy without entropy = -40.12025432 energy(sigma->0) = -40.10037411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5306096E+00 (-0.4162824E+00)
number of electron 64.0000014 magnetization
augmentation part -0.7929732 magnetization
Broyden mixing:
rms(total) = 0.20583E+01 rms(broyden)= 0.20557E+01
rms(prec ) = 0.27985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3850
1.3128 0.8010 0.3529 0.3529 0.3172 0.2934 0.2934 0.1575 0.1575 0.0981
0.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1296.48479106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.55700243
PAW double counting = 1702.05310918 -1601.92346788
entropy T*S EENTRO = -0.11549266
eigenvalues EBANDS = -522.96268356
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.55982436 eV
energy without entropy = -39.44433171 energy(sigma->0) = -39.52132681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1457677E+00 (-0.4436572E+00)
number of electron 63.9999986 magnetization
augmentation part -0.1874586 magnetization
Broyden mixing:
rms(total) = 0.11386E+01 rms(broyden)= 0.11365E+01
rms(prec ) = 0.15985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3804
1.3721 0.8619 0.3526 0.3526 0.3566 0.3027 0.3027 0.1750 0.1596 0.1596
0.0847 0.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.12646018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.27209535
PAW double counting = 1706.61486193 -1606.42677066
entropy T*S EENTRO = -0.09328242
eigenvalues EBANDS = -527.26253525
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.70559204 eV
energy without entropy = -39.61230962 energy(sigma->0) = -39.67449790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2347087E+00 (-0.1093119E+00)
number of electron 63.9999979 magnetization
augmentation part -0.4093351 magnetization
Broyden mixing:
rms(total) = 0.13052E+01 rms(broyden)= 0.13043E+01
rms(prec ) = 0.17869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3896
1.4499 1.0424 0.3532 0.3532 0.4209 0.3150 0.3150 0.1839 0.1839 0.1555
0.1048 0.1048 0.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1293.37075282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.22786486
PAW double counting = 1709.74081072 -1609.56301111
entropy T*S EENTRO = -0.08674389
eigenvalues EBANDS = -525.73555031
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.47088337 eV
energy without entropy = -39.38413947 energy(sigma->0) = -39.44196874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.2467138E-01 (-0.2113810E+00)
number of electron 63.9999985 magnetization
augmentation part -0.4011990 magnetization
Broyden mixing:
rms(total) = 0.14777E+01 rms(broyden)= 0.14764E+01
rms(prec ) = 0.20553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3928
1.6864 1.0578 0.3528 0.3528 0.4420 0.3128 0.3128 0.2466 0.1733 0.1733
0.1421 0.0954 0.0954 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1293.85339473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.19996960
PAW double counting = 1709.44663536 -1609.27529093
entropy T*S EENTRO = -0.02308102
eigenvalues EBANDS = -525.25754945
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.44621198 eV
energy without entropy = -39.42313097 energy(sigma->0) = -39.43851831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1592508E+00 (-0.7249467E-01)
number of electron 63.9999979 magnetization
augmentation part -0.4679807 magnetization
Broyden mixing:
rms(total) = 0.12276E+01 rms(broyden)= 0.12271E+01
rms(prec ) = 0.16807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
1.7760 1.3175 0.3543 0.3543 0.4750 0.4750 0.2874 0.2874 0.1862 0.1862
0.1885 0.1363 0.0918 0.0918 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1293.21420695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.13159389
PAW double counting = 1709.79395499 -1609.61300305
entropy T*S EENTRO = -0.15138405
eigenvalues EBANDS = -525.55041523
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.28696121 eV
energy without entropy = -39.13557716 energy(sigma->0) = -39.23649986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3840321E+00 (-0.5279716E-01)
number of electron 63.9999977 magnetization
augmentation part -0.4393536 magnetization
Broyden mixing:
rms(total) = 0.12851E+01 rms(broyden)= 0.12850E+01
rms(prec ) = 0.17519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4195
1.9989 1.2061 0.5402 0.5402 0.3551 0.3551 0.2897 0.2897 0.2601 0.1739
0.1739 0.1645 0.1259 0.0918 0.0918 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1291.72838527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94662831
PAW double counting = 1710.39258984 -1610.19835366
entropy T*S EENTRO = -0.12392832
eigenvalues EBANDS = -527.27604341
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.67099331 eV
energy without entropy = -39.54706500 energy(sigma->0) = -39.62968387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.8713702E-01 (-0.2669237E-01)
number of electron 63.9999982 magnetization
augmentation part -0.2868883 magnetization
Broyden mixing:
rms(total) = 0.10714E+01 rms(broyden)= 0.10712E+01
rms(prec ) = 0.14523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4238
2.0554 1.0680 0.8533 0.3549 0.3549 0.4368 0.4368 0.2983 0.2983 0.1798
0.1798 0.1873 0.1313 0.1313 0.0920 0.0920 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1290.28458751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83546691
PAW double counting = 1707.59821729 -1607.38964266
entropy T*S EENTRO = -0.17846212
eigenvalues EBANDS = -528.65562143
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.75813033 eV
energy without entropy = -39.57966821 energy(sigma->0) = -39.69864296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2318026E+00 (-0.1558138E-01)
number of electron 63.9999985 magnetization
augmentation part -0.2458892 magnetization
Broyden mixing:
rms(total) = 0.10770E+01 rms(broyden)= 0.10768E+01
rms(prec ) = 0.14709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4238
1.9898 1.4706 0.7739 0.3547 0.3547 0.4339 0.4339 0.2999 0.2999 0.1859
0.1859 0.1743 0.1743 0.1347 0.1243 0.0920 0.0920 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1290.93036744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83828503
PAW double counting = 1703.36635529 -1603.17106718
entropy T*S EENTRO = -0.18591660
eigenvalues EBANDS = -527.76011597
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.52632769 eV
energy without entropy = -39.34041109 energy(sigma->0) = -39.46435549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.2545841E+00 (-0.6444999E-02)
number of electron 63.9999984 magnetization
augmentation part -0.2775100 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.14371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4235
2.0139 1.6433 0.5841 0.5841 0.3546 0.3546 0.3460 0.3460 0.3568 0.2398
0.2398 0.1736 0.1736 0.1420 0.1420 0.0920 0.0920 0.1129 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1291.81409017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86547843
PAW double counting = 1701.00871567 -1600.83117128
entropy T*S EENTRO = -0.16363868
eigenvalues EBANDS = -526.65353677
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.27174361 eV
energy without entropy = -39.10810493 energy(sigma->0) = -39.21719738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) : 0.1156946E+00 (-0.3435625E-02)
number of electron 63.9999985 magnetization
augmentation part -0.3340389 magnetization
Broyden mixing:
rms(total) = 0.91899E+00 rms(broyden)= 0.91895E+00
rms(prec ) = 0.12612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4144
2.0428 1.5785 0.5692 0.5692 0.3545 0.3545 0.4733 0.3290 0.3290 0.2740
0.2740 0.1760 0.1760 0.1508 0.1508 0.0920 0.0920 0.1322 0.1154 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.16048498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86282168
PAW double counting = 1700.71309279 -1600.54101445
entropy T*S EENTRO = -0.19220035
eigenvalues EBANDS = -526.15476289
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15604902 eV
energy without entropy = -38.96384867 energy(sigma->0) = -39.09198224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.5638993E-01 (-0.2390407E-02)
number of electron 63.9999987 magnetization
augmentation part -0.3608702 magnetization
Broyden mixing:
rms(total) = 0.76336E+00 rms(broyden)= 0.76333E+00
rms(prec ) = 0.10531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4218
2.0966 1.5055 0.5964 0.5115 0.5115 0.4601 0.4601 0.3545 0.3545 0.2911
0.2911 0.2496 0.1798 0.1798 0.1765 0.1439 0.1439 0.0920 0.0920 0.1125
0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.27211628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85575332
PAW double counting = 1700.43345548 -1600.26161916
entropy T*S EENTRO = -0.22192037
eigenvalues EBANDS = -525.94971126
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09965909 eV
energy without entropy = -38.87773872 energy(sigma->0) = -39.02568563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3466038E-01 (-0.2497657E-02)
number of electron 63.9999987 magnetization
augmentation part -0.2952203 magnetization
Broyden mixing:
rms(total) = 0.84726E+00 rms(broyden)= 0.84723E+00
rms(prec ) = 0.11723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4092
2.0893 1.5315 0.5042 0.5042 0.5695 0.4990 0.4990 0.3546 0.3546 0.2909
0.2909 0.1800 0.1800 0.2299 0.2055 0.1437 0.1437 0.0920 0.0920 0.1122
0.0546 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1291.85307570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.82444643
PAW double counting = 1699.23745711 -1599.05894396
entropy T*S EENTRO = -0.20682814
eigenvalues EBANDS = -526.39387440
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13431947 eV
energy without entropy = -38.92749134 energy(sigma->0) = -39.06537676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2079946E-01 (-0.2055052E-02)
number of electron 63.9999986 magnetization
augmentation part -0.3340789 magnetization
Broyden mixing:
rms(total) = 0.79863E+00 rms(broyden)= 0.79861E+00
rms(prec ) = 0.10989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4806
2.1302 1.9017 0.9778 0.9778 0.7528 0.3546 0.3546 0.4184 0.4184 0.4338
0.4338 0.2735 0.2735 0.1780 0.1780 0.2017 0.1492 0.1470 0.1470 0.0920
0.0920 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1291.93999489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.81180739
PAW double counting = 1699.52465633 -1599.34578111
entropy T*S EENTRO = -0.21339854
eigenvalues EBANDS = -526.26730838
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11352002 eV
energy without entropy = -38.90012147 energy(sigma->0) = -39.04238717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2111878E+00 (-0.2415511E+00)
number of electron 64.0000009 magnetization
augmentation part -0.9924894 magnetization
Broyden mixing:
rms(total) = 0.18068E+01 rms(broyden)= 0.18050E+01
rms(prec ) = 0.24494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4627
2.1201 1.9213 0.9861 0.9861 0.7839 0.3546 0.3546 0.4161 0.4161 0.4290
0.4290 0.2734 0.2734 0.1780 0.1780 0.2021 0.1481 0.1475 0.1475 0.0920
0.0920 0.1127 0.0546 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1293.40917588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.81066759
PAW double counting = 1696.23384782 -1596.06798277
entropy T*S EENTRO = -0.28329830
eigenvalues EBANDS = -524.92526545
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.32470780 eV
energy without entropy = -39.04140951 energy(sigma->0) = -39.23027504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) : 0.4256915E-01 (-0.1489068E-02)
number of electron 64.0000009 magnetization
augmentation part -0.9882895 magnetization
Broyden mixing:
rms(total) = 0.18305E+01 rms(broyden)= 0.18305E+01
rms(prec ) = 0.24835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
2.1259 2.1259 0.9587 0.9587 0.8053 0.3546 0.3546 0.4048 0.4048 0.4310
0.4310 0.2047 0.2713 0.2713 0.1777 0.1777 0.1981 0.1981 0.1502 0.1502
0.1404 0.0920 0.0920 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1293.41899498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84761472
PAW double counting = 1696.37996403 -1596.21503631
entropy T*S EENTRO = -0.27837972
eigenvalues EBANDS = -524.91380558
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.28213865 eV
energy without entropy = -39.00375894 energy(sigma->0) = -39.18934541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2349288E+00 (-0.3384594E-01)
number of electron 64.0000000 magnetization
augmentation part -0.8308711 magnetization
Broyden mixing:
rms(total) = 0.93409E+00 rms(broyden)= 0.93368E+00
rms(prec ) = 0.12674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
2.1132 2.1132 0.9977 0.9977 0.8781 0.3546 0.3546 0.3378 0.3378 0.4420
0.4420 0.3822 0.3822 0.2733 0.2733 0.3109 0.1779 0.1779 0.2010 0.0920
0.0920 0.1501 0.1501 0.1424 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1293.30054259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.87301578
PAW double counting = 1697.72664860 -1597.55961371
entropy T*S EENTRO = -0.35625626
eigenvalues EBANDS = -524.74696090
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04720989 eV
energy without entropy = -38.69095363 energy(sigma->0) = -38.92845781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1915716E-02 (-0.4116517E-01)
number of electron 63.9999986 magnetization
augmentation part -0.4726934 magnetization
Broyden mixing:
rms(total) = 0.57991E+00 rms(broyden)= 0.57763E+00
rms(prec ) = 0.78694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4862
2.1474 2.1474 1.0053 1.0053 0.8161 0.4754 0.4754 0.3547 0.3547 0.5029
0.5029 0.3672 0.3672 0.3514 0.3514 0.2755 0.2755 0.1780 0.1780 0.2025
0.0920 0.0920 0.1500 0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.37202875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.79126526
PAW double counting = 1697.03743825 -1596.85589609
entropy T*S EENTRO = -0.25361279
eigenvalues EBANDS = -525.70895925
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04529418 eV
energy without entropy = -38.79168139 energy(sigma->0) = -38.96075658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5166513E-01 (-0.3903356E-02)
number of electron 63.9999986 magnetization
augmentation part -0.4061524 magnetization
Broyden mixing:
rms(total) = 0.66485E+00 rms(broyden)= 0.66470E+00
rms(prec ) = 0.90327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5190
2.3874 2.3874 1.1185 1.1185 0.7637 0.7637 0.4799 0.4799 0.3547 0.3547
0.4701 0.4701 0.3795 0.3795 0.3613 0.3613 0.2749 0.2749 0.1780 0.1780
0.2019 0.0920 0.0920 0.1500 0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1291.99868028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73771609
PAW double counting = 1696.57809152 -1596.39411455
entropy T*S EENTRO = -0.23164858
eigenvalues EBANDS = -526.10482269
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09695931 eV
energy without entropy = -38.86531073 energy(sigma->0) = -39.01974311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4501173E-01 (-0.4591237E-01)
number of electron 63.9999996 magnetization
augmentation part -0.6104624 magnetization
Broyden mixing:
rms(total) = 0.36219E+00 rms(broyden)= 0.36092E+00
rms(prec ) = 0.48451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5279
2.4902 2.4902 1.1847 1.1847 0.8033 0.8033 0.4651 0.4651 0.3547 0.3547
0.4519 0.4519 0.4149 0.4149 0.3678 0.3678 0.3415 0.2753 0.2753 0.1780
0.1780 0.2020 0.1500 0.1500 0.1426 0.0920 0.0920 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.44913722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74457751
PAW double counting = 1695.62768446 -1595.45038253
entropy T*S EENTRO = -0.33951297
eigenvalues EBANDS = -525.50167601
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05194757 eV
energy without entropy = -38.71243461 energy(sigma->0) = -38.93877658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.4062084E-02 (-0.7144929E-03)
number of electron 63.9999996 magnetization
augmentation part -0.6227639 magnetization
Broyden mixing:
rms(total) = 0.31698E+00 rms(broyden)= 0.31693E+00
rms(prec ) = 0.42926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5492
3.2175 2.2668 1.2875 1.0658 0.8596 0.8596 0.4686 0.4686 0.3547 0.3547
0.5026 0.5026 0.4185 0.4185 0.3795 0.3795 0.3844 0.3844 0.2750 0.2750
0.1780 0.1780 0.2019 0.1500 0.1500 0.1426 0.0920 0.0920 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.54181824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74839209
PAW double counting = 1696.10203812 -1595.92427033
entropy T*S EENTRO = -0.34305804
eigenvalues EBANDS = -525.41379246
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05600966 eV
energy without entropy = -38.71295162 energy(sigma->0) = -38.94165698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8388873E-02 (-0.4050844E-02)
number of electron 63.9999992 magnetization
augmentation part -0.6661454 magnetization
Broyden mixing:
rms(total) = 0.29365E+00 rms(broyden)= 0.29336E+00
rms(prec ) = 0.41106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5481
3.2605 2.3250 1.3675 0.8765 0.8765 0.7481 0.7481 0.4721 0.4721 0.3547
0.3547 0.4956 0.4475 0.4475 0.3723 0.3723 0.3748 0.3748 0.3475 0.2751
0.2751 0.1780 0.1780 0.2019 0.0920 0.0920 0.1500 0.1500 0.1426 0.1127
0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.84628422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76091851
PAW double counting = 1698.07633920 -1597.90020005
entropy T*S EENTRO = -0.33122509
eigenvalues EBANDS = -525.14044607
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06439853 eV
energy without entropy = -38.73317344 energy(sigma->0) = -38.95399017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.6144557E-02 (-0.1102283E-01)
number of electron 63.9999989 magnetization
augmentation part -0.5133668 magnetization
Broyden mixing:
rms(total) = 0.27778E+00 rms(broyden)= 0.27748E+00
rms(prec ) = 0.37697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
3.5800 2.3991 1.8865 1.1094 1.1094 0.7861 0.7861 0.4711 0.4711 0.3547
0.3547 0.4960 0.4960 0.5131 0.5131 0.3748 0.3748 0.3726 0.3726 0.3443
0.2751 0.2751 0.1780 0.1780 0.2019 0.0920 0.0920 0.1500 0.1500 0.1426
0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.31632690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73631394
PAW double counting = 1697.89908535 -1597.71719043
entropy T*S EENTRO = -0.29218116
eigenvalues EBANDS = -525.68445397
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05825397 eV
energy without entropy = -38.76607282 energy(sigma->0) = -38.96086025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.4331731E-02 (-0.9942412E-03)
number of electron 63.9999991 magnetization
augmentation part -0.5201370 magnetization
Broyden mixing:
rms(total) = 0.13000E+00 rms(broyden)= 0.12991E+00
rms(prec ) = 0.17703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
4.1140 2.5352 1.7297 1.0908 0.9155 0.9155 0.8945 0.4709 0.4709 0.5370
0.5370 0.3547 0.3547 0.5671 0.5671 0.3744 0.3744 0.4037 0.4037 0.3639
0.3639 0.2751 0.2751 0.1780 0.1780 0.2019 0.1500 0.1500 0.1426 0.0920
0.0920 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.26657328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73072773
PAW double counting = 1698.05392616 -1597.87122600
entropy T*S EENTRO = -0.30665188
eigenvalues EBANDS = -525.71062416
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05392224 eV
energy without entropy = -38.74727036 energy(sigma->0) = -38.95170495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1054844E-02 (-0.4133655E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5483972 magnetization
Broyden mixing:
rms(total) = 0.55058E-01 rms(broyden)= 0.54996E-01
rms(prec ) = 0.75095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6253
4.1883 2.4066 1.6681 1.6681 0.9561 0.9561 0.7733 0.7733 0.4709 0.4709
0.3547 0.3547 0.5128 0.5128 0.4885 0.4885 0.3743 0.3743 0.4444 0.3843
0.3843 0.3545 0.2751 0.2751 0.1780 0.1780 0.2019 0.0920 0.0920 0.1500
0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.35100203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72966885
PAW double counting = 1698.57954862 -1598.39842330
entropy T*S EENTRO = -0.31503976
eigenvalues EBANDS = -525.61622865
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05497709 eV
energy without entropy = -38.73993733 energy(sigma->0) = -38.94996383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.8018322E-03 (-0.2080302E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5667737 magnetization
Broyden mixing:
rms(total) = 0.30162E-01 rms(broyden)= 0.30040E-01
rms(prec ) = 0.41767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
4.2276 2.3708 1.7790 1.7790 0.9504 0.9504 0.8495 0.8495 0.4709 0.4709
0.3547 0.3547 0.5316 0.5316 0.5029 0.5029 0.4498 0.3744 0.3744 0.3970
0.3970 0.3679 0.2751 0.2751 0.3312 0.1780 0.1780 0.2019 0.0920 0.0920
0.1500 0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.38136028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72875677
PAW double counting = 1698.94718663 -1598.76599593
entropy T*S EENTRO = -0.32172096
eigenvalues EBANDS = -525.57914434
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05577892 eV
energy without entropy = -38.73405795 energy(sigma->0) = -38.94853860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1214988E-02 (-0.4275950E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5452472 magnetization
Broyden mixing:
rms(total) = 0.91260E-01 rms(broyden)= 0.91213E-01
rms(prec ) = 0.12405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
4.4044 2.5114 1.8797 1.5542 1.0365 0.9407 0.9407 0.4708 0.4708 0.7021
0.7021 0.3547 0.3547 0.5326 0.5326 0.6106 0.5275 0.5275 0.3743 0.3743
0.4011 0.3863 0.3863 0.3525 0.2751 0.2751 0.1780 0.1780 0.2019 0.0920
0.0920 0.1500 0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.33827110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72772511
PAW double counting = 1699.41878140 -1599.23698706
entropy T*S EENTRO = -0.31323515
eigenvalues EBANDS = -525.63150628
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05699391 eV
energy without entropy = -38.74375875 energy(sigma->0) = -38.95258219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) : 0.9336517E-03 (-0.9667721E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5414772 magnetization
Broyden mixing:
rms(total) = 0.54742E-01 rms(broyden)= 0.54714E-01
rms(prec ) = 0.74623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
4.4998 2.5834 1.7567 1.7567 1.1367 0.9379 0.9379 0.8255 0.8255 0.4708
0.4708 0.3547 0.3547 0.5255 0.5255 0.5507 0.5507 0.5765 0.3743 0.3743
0.2751 0.2751 0.4265 0.3831 0.3831 0.3561 0.3561 0.1780 0.1780 0.2019
0.0920 0.0920 0.1500 0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.29846314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72522551
PAW double counting = 1699.37197696 -1599.18945708
entropy T*S EENTRO = -0.31597594
eigenvalues EBANDS = -525.66586575
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05606025 eV
energy without entropy = -38.74008431 energy(sigma->0) = -38.95073494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1987742E-03 (-0.5285808E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5482891 magnetization
Broyden mixing:
rms(total) = 0.26051E-01 rms(broyden)= 0.26015E-01
rms(prec ) = 0.36016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
4.9632 2.8943 1.9343 1.4949 1.4949 1.1962 0.8654 0.8654 0.7870 0.7870
0.4708 0.4708 0.3547 0.3547 0.5283 0.5283 0.5171 0.5171 0.3743 0.3743
0.4434 0.4434 0.3836 0.3836 0.2751 0.2751 0.3544 0.3544 0.1780 0.1780
0.2019 0.0920 0.0920 0.1500 0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.30745734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72455313
PAW double counting = 1699.36400162 -1599.18130146
entropy T*S EENTRO = -0.31898660
eigenvalues EBANDS = -525.65356756
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05625903 eV
energy without entropy = -38.73727243 energy(sigma->0) = -38.94993016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1590833E-03 (-0.8130474E-05)
number of electron 63.9999992 magnetization
augmentation part -0.5511339 magnetization
Broyden mixing:
rms(total) = 0.15421E-01 rms(broyden)= 0.15410E-01
rms(prec ) = 0.21542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
5.0598 2.9943 1.6888 1.6888 1.6210 1.6210 0.8832 0.8832 0.7854 0.7854
0.4708 0.4708 0.3547 0.3547 0.5303 0.5303 0.5643 0.5643 0.5241 0.5241
0.3743 0.3743 0.2751 0.2751 0.3850 0.3850 0.3835 0.3835 0.3554 0.1780
0.1780 0.2019 0.0920 0.0920 0.1500 0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.31387207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72436997
PAW double counting = 1699.37441778 -1599.19164051
entropy T*S EENTRO = -0.31972248
eigenvalues EBANDS = -525.64646999
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05641811 eV
energy without entropy = -38.73669563 energy(sigma->0) = -38.94984395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3459847E-04 (-0.6076391E-05)
number of electron 63.9999992 magnetization
augmentation part -0.5546998 magnetization
Broyden mixing:
rms(total) = 0.65678E-02 rms(broyden)= 0.65538E-02
rms(prec ) = 0.92481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
5.2637 3.0558 2.0165 2.0165 1.3812 1.3812 0.8876 0.8876 0.8985 0.8985
0.4708 0.4708 0.3547 0.3547 0.5301 0.5301 0.6165 0.6165 0.5540 0.5540
0.3743 0.3743 0.5108 0.2751 0.2751 0.4202 0.3851 0.3851 0.3671 0.3586
0.1780 0.1780 0.2019 0.0920 0.0920 0.1500 0.1500 0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.32481071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72441042
PAW double counting = 1699.30805372 -1599.12520776
entropy T*S EENTRO = -0.32063592
eigenvalues EBANDS = -525.63476164
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05645271 eV
energy without entropy = -38.73581678 energy(sigma->0) = -38.94957407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.6043801E-04 (-0.1942325E-04)
number of electron 63.9999993 magnetization
augmentation part -0.5606934 magnetization
Broyden mixing:
rms(total) = 0.19158E-01 rms(broyden)= 0.19146E-01
rms(prec ) = 0.26027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
5.6050 3.2842 1.9828 1.9828 1.5352 1.5352 1.1415 0.8847 0.8847 0.8864
0.8864 0.4708 0.4708 0.3547 0.3547 0.5302 0.5302 0.5603 0.5603 0.5720
0.5330 0.5330 0.3743 0.3743 0.2751 0.2751 0.3848 0.3848 0.3831 0.3831
0.3560 0.1780 0.1780 0.2019 0.0920 0.0920 0.1500 0.1500 0.1426 0.1127
0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.34472365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72517579
PAW double counting = 1699.20574065 -1599.02296503
entropy T*S EENTRO = -0.32257668
eigenvalues EBANDS = -525.61366341
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05651315 eV
energy without entropy = -38.73393647 energy(sigma->0) = -38.94898759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 209
total energy-change (2. order) : 0.3057173E-04 (-0.1170059E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5582436 magnetization
Broyden mixing:
rms(total) = 0.49462E-02 rms(broyden)= 0.49213E-02
rms(prec ) = 0.68784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
5.6214 3.2776 2.0733 2.0733 1.5325 1.5325 1.0454 0.9492 0.9492 0.8789
0.8789 0.4708 0.4708 0.3547 0.3547 0.6725 0.6725 0.5300 0.5300 0.5319
0.5319 0.3743 0.3743 0.4867 0.4867 0.2751 0.2751 0.3848 0.3848 0.3819
0.3819 0.3570 0.1780 0.1780 0.2019 0.0920 0.0920 0.1500 0.1500 0.1426
0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.34273685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72521521
PAW double counting = 1699.17635957 -1598.99347994
entropy T*S EENTRO = -0.32125894
eigenvalues EBANDS = -525.61708081
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05648258 eV
energy without entropy = -38.73522363 energy(sigma->0) = -38.94939626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1844210E-04 (-0.1466641E-05)
number of electron 63.9999993 magnetization
augmentation part -0.5585871 magnetization
Broyden mixing:
rms(total) = 0.75928E-02 rms(broyden)= 0.75917E-02
rms(prec ) = 0.10342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
5.6925 3.3240 2.3377 2.0704 1.6171 1.6171 1.4054 0.9779 0.9779 0.8830
0.8830 0.4708 0.4708 0.7088 0.7088 0.3547 0.3547 0.5299 0.5299 0.5385
0.5385 0.3743 0.3743 0.5306 0.4964 0.4964 0.2751 0.2751 0.3847 0.3847
0.3817 0.3817 0.3563 0.1780 0.1780 0.2019 0.0920 0.0920 0.1500 0.1500
0.1426 0.1127 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.34151999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72505669
PAW double counting = 1699.14578087 -1598.96288528
entropy T*S EENTRO = -0.32161239
eigenvalues EBANDS = -525.61782010
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05650102 eV
energy without entropy = -38.73488863 energy(sigma->0) = -38.94929689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4989414E-05 (-0.3997758E-06)
number of electron 63.9999993 magnetization
augmentation part -0.5585871 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.32949225
-Hartree energ DENC = -1292.34448397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72522934
PAW double counting = 1699.12646999 -1598.94359304
entropy T*S EENTRO = -0.32184003
eigenvalues EBANDS = -525.61478748
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05650601 eV
energy without entropy = -38.73466597 energy(sigma->0) = -38.94922600
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8445 2 -74.0311 3 -74.1508 4 -96.2304 5 -95.8679
6 -96.0859 7 -95.5490 8 -94.7995 9 -95.7551 10 -79.0033
11 -39.8774 12 -40.6895 13 -39.8684 14 -40.7908 15 -40.0278
16 -40.3497 17 -40.3535 18 -40.8519 19 -40.3600 20 -42.8675
21 -40.7623 22 -40.9551 23 -40.9512 24 -40.3264 25 -41.0090
26 -40.7470 27 -41.0326 28 -40.6356 29 -41.0141
E-fermi : -4.8654 XC(G=0): -3.1481 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7415 2.00000
2 -16.5919 2.00000
3 -16.3700 2.00000
4 -16.3461 2.00000
5 -12.9883 2.00000
6 -11.7454 2.00000
7 -11.6431 2.00000
8 -11.5797 2.00000
9 -11.5309 2.00000
10 -10.9842 2.00000
11 -7.2914 2.00000
12 -7.1983 2.00000
13 -6.5808 2.00000
14 -6.4759 2.00000
15 -6.4215 2.00000
16 -6.3461 2.00000
17 -5.9785 2.00000
18 -5.7044 2.00000
19 -5.5854 2.00000
20 -5.4216 2.00060
21 -5.3442 2.00367
22 -5.2201 2.03096
23 -5.1500 2.06184
24 -5.0649 2.04970
25 -5.0436 2.01951
26 -4.9978 1.89176
27 -4.9837 1.83192
28 -4.9634 1.72894
29 -4.9302 1.51753
30 -4.9183 1.43037
31 -4.8912 1.21617
32 -4.8867 1.17890
33 -4.8561 0.92068
34 -4.8430 0.81147
35 -4.8286 0.69374
36 -4.8032 0.50080
37 -4.7707 0.28937
38 -4.7473 0.16832
39 -4.6511 -0.06211
40 -4.6171 -0.07083
41 -4.5535 -0.04987
42 -4.4375 -0.00992
43 -4.3246 -0.00089
44 -4.2431 -0.00010
45 -4.1826 -0.00002
46 -4.0878 -0.00000
47 -3.9624 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7413 2.00000
2 -16.5918 2.00000
3 -16.3700 2.00000
4 -16.3461 2.00000
5 -12.9882 2.00000
6 -11.7453 2.00000
7 -11.6432 2.00000
8 -11.5797 2.00000
9 -11.5308 2.00000
10 -10.9842 2.00000
11 -7.2923 2.00000
12 -7.1985 2.00000
13 -6.5807 2.00000
14 -6.4740 2.00000
15 -6.4235 2.00000
16 -6.3440 2.00000
17 -5.9817 2.00000
18 -5.6989 2.00000
19 -5.5903 2.00000
20 -5.4119 2.00077
21 -5.3618 2.00251
22 -5.1967 2.04098
23 -5.1545 2.06001
24 -5.0673 2.05210
25 -5.0367 2.00612
26 -4.9922 1.86935
27 -4.9868 1.84620
28 -4.9528 1.66659
29 -4.9158 1.41176
30 -4.9093 1.36121
31 -4.9000 1.28737
32 -4.8677 1.01949
33 -4.8637 0.98498
34 -4.8555 0.91566
35 -4.8267 0.67899
36 -4.8046 0.51053
37 -4.7698 0.28429
38 -4.7500 0.18101
39 -4.6741 -0.04006
40 -4.6292 -0.07029
41 -4.5737 -0.05889
42 -4.4345 -0.00940
43 -4.3246 -0.00089
44 -4.2402 -0.00009
45 -4.1772 -0.00001
46 -4.0906 -0.00000
47 -3.9712 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7413 2.00000
2 -16.5918 2.00000
3 -16.3700 2.00000
4 -16.3461 2.00000
5 -12.9882 2.00000
6 -11.7452 2.00000
7 -11.6433 2.00000
8 -11.5797 2.00000
9 -11.5309 2.00000
10 -10.9842 2.00000
11 -7.2912 2.00000
12 -7.1983 2.00000
13 -6.5803 2.00000
14 -6.4759 2.00000
15 -6.4215 2.00000
16 -6.3456 2.00000
17 -5.9782 2.00000
18 -5.7054 2.00000
19 -5.5859 2.00000
20 -5.4222 2.00059
21 -5.3447 2.00363
22 -5.2006 2.03922
23 -5.1232 2.06975
24 -5.0941 2.06864
25 -5.0628 2.04738
26 -5.0202 1.96601
27 -4.9781 1.80593
28 -4.9469 1.63034
29 -4.9364 1.56054
30 -4.9281 1.50274
31 -4.9035 1.31573
32 -4.8745 1.07689
33 -4.8496 0.86625
34 -4.8363 0.75620
35 -4.8255 0.66911
36 -4.7849 0.37577
37 -4.7660 0.26261
38 -4.7521 0.19095
39 -4.6492 -0.06328
40 -4.6184 -0.07088
41 -4.5596 -0.05266
42 -4.4394 -0.01027
43 -4.3274 -0.00095
44 -4.2434 -0.00010
45 -4.1835 -0.00002
46 -4.0904 -0.00000
47 -3.9698 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7412 2.00000
2 -16.5918 2.00000
3 -16.3700 2.00000
4 -16.3461 2.00000
5 -12.9882 2.00000
6 -11.7452 2.00000
7 -11.6433 2.00000
8 -11.5797 2.00000
9 -11.5308 2.00000
10 -10.9842 2.00000
11 -7.2921 2.00000
12 -7.1985 2.00000
13 -6.5802 2.00000
14 -6.4741 2.00000
15 -6.4235 2.00000
16 -6.3436 2.00000
17 -5.9815 2.00000
18 -5.6996 2.00000
19 -5.5908 2.00000
20 -5.4110 2.00079
21 -5.3620 2.00250
22 -5.1583 2.05843
23 -5.1516 2.06120
24 -5.0993 2.06989
25 -5.0664 2.05124
26 -5.0132 1.94522
27 -4.9614 1.71743
28 -4.9478 1.63582
29 -4.9171 1.42167
30 -4.9128 1.38887
31 -4.8980 1.27121
32 -4.8749 1.08031
33 -4.8587 0.94274
34 -4.8464 0.83993
35 -4.8217 0.63978
36 -4.7986 0.46786
37 -4.7626 0.24421
38 -4.7502 0.18173
39 -4.6728 -0.04179
40 -4.6301 -0.07016
41 -4.5793 -0.06119
42 -4.4355 -0.00956
43 -4.3276 -0.00095
44 -4.2402 -0.00009
45 -4.1781 -0.00001
46 -4.0943 -0.00000
47 -3.9626 -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
13.920 16.716 -0.000 0.001 0.000 0.000 -0.002 0.000
16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000
-0.000 -0.000 -7.356 0.002 0.001 -10.203 0.003 0.002
0.001 0.001 0.002 -7.356 0.006 0.003 -10.203 0.009
0.000 0.000 0.001 0.006 -7.338 0.002 0.009 -10.176
0.000 0.001 -10.203 0.003 0.002 -13.505 0.004 0.003
-0.002 -0.002 0.003 -10.203 0.009 0.004 -13.505 0.013
0.000 0.000 0.002 0.009 -10.176 0.003 0.013 -13.463
total augmentation occupancy for first ion, spin component: 1
2.806 -0.462 -0.068 0.243 -0.002 0.012 -0.033 -0.001
-0.462 0.188 0.087 -0.321 0.006 -0.011 0.032 -0.001
-0.068 0.087 1.091 -0.038 0.065 -0.048 0.026 -0.023
0.243 -0.321 -0.038 1.181 0.034 0.026 -0.092 0.009
-0.002 0.006 0.065 0.034 1.289 -0.023 0.009 -0.061
0.012 -0.011 -0.048 0.026 -0.023 0.003 -0.003 0.002
-0.033 0.032 0.026 -0.092 0.009 -0.003 0.009 -0.001
-0.001 -0.001 -0.023 0.009 -0.061 0.002 -0.001 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -227.54025 88.81828 -321.60959 7.18340 -54.39348 5.34157
Hartree 364.37389 652.63843 274.10787 -2.84427 -55.40626 -4.30016
E(xc) -195.12023 -195.30779 -195.08310 -0.09777 -0.32270 -0.04206
Local -770.58106 -1370.36778 -582.71679 -9.76468 108.36787 -6.44226
n-local 165.69271 171.95008 164.24569 3.10984 4.59202 1.35041
augment -33.39167 -34.15022 -32.93421 -0.62209 -0.51946 -0.15095
Kinetic 664.59885 655.53456 660.91317 7.41607 4.06236 5.08516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4984726 -25.4151536 -27.6076688 4.3804919 6.3803525 0.8417168
in kB -19.6552093 -18.8516588 -20.4779542 3.2492245 4.7326186 0.6243424
external PRESSURE = -19.6616074 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.153E+02 0.409E+01 0.199E+02 -.147E+02 -.177E+01 -.288E+02 -.761E-01 -.351E+01 0.137E+02 0.340E-02 0.110E-01 -.164E-01
0.173E+02 0.212E+02 -.230E+02 -.155E+02 -.237E+02 0.255E+02 -.293E+01 0.400E+01 -.353E+01 0.147E-01 -.872E-02 -.123E-01
-.186E+02 -.135E+02 0.823E+01 0.180E+02 0.144E+02 -.783E+01 0.115E+01 -.163E+01 -.761E+00 -.394E-01 0.730E-03 -.484E-02
0.875E+00 -.152E+02 -.245E+02 -.261E+00 0.158E+02 0.265E+02 -.118E+01 -.106E+01 -.316E+01 0.638E-02 0.594E-02 -.218E-01
-.266E+02 0.519E+01 0.222E+02 0.229E+02 -.739E+01 -.204E+02 0.508E+01 0.313E+01 -.283E+01 -.178E-01 0.217E-01 -.135E-01
-.235E+02 -.392E+01 -.167E+02 0.250E+02 0.461E+01 0.174E+02 -.226E+01 -.107E+01 -.112E+01 -.756E-02 0.376E-02 -.170E-03
-.296E+02 0.165E+01 -.449E+02 0.302E+02 -.220E+01 0.481E+02 -.180E+01 0.661E+00 -.540E+01 -.117E-01 0.419E-02 -.404E-02
0.370E+02 0.255E+02 0.164E+02 -.391E+02 -.287E+02 -.132E+02 -.160E+01 -.290E+01 -.780E+01 0.136E-01 0.287E-02 -.752E-02
0.206E+02 -.852E+01 0.192E+02 -.233E+02 0.112E+02 -.179E+02 0.468E+01 -.470E+01 -.217E+01 0.166E-01 -.323E-01 0.674E-02
-.618E+01 0.573E+01 0.252E+02 0.673E+01 -.571E+01 -.253E+02 -.756E+00 0.545E-01 0.261E+00 -.716E-02 -.383E-02 -.418E-02
-.271E+01 0.496E+01 0.102E+02 0.224E+01 -.432E+01 -.995E+01 -.810E+00 0.127E+01 0.232E+00 0.878E-02 -.269E-01 0.122E-01
-.321E+01 -.169E+01 0.275E+01 0.315E+01 0.163E+01 -.265E+01 0.298E-02 0.141E-01 -.748E-02 -.235E-02 -.838E-03 0.119E-02
-.137E+02 -.297E+01 0.128E+02 0.130E+02 0.250E+01 -.121E+02 -.944E+00 -.662E+00 0.798E+00 -.734E-02 0.566E-02 -.147E-02
0.983E+01 -.349E+01 -.913E+01 -.993E+01 0.270E+01 0.858E+01 0.879E-02 -.713E-01 -.152E+00 0.880E-03 0.234E-02 -.528E-04
-.192E+01 0.466E+00 -.702E+00 0.179E+01 -.448E+00 0.102E+01 -.373E-01 0.453E-01 0.786E-01 0.330E-03 -.186E-02 0.380E-02
-.847E+01 -.116E+01 0.404E+01 0.820E+01 0.127E+01 -.405E+01 -.843E-01 0.109E+00 0.239E-01 -.689E-02 -.874E-02 0.195E-02
-.412E+01 -.673E+00 -.444E+01 0.442E+01 0.788E+00 0.443E+01 0.309E-01 -.207E-01 0.296E-01 -.481E-02 -.189E-02 -.545E-02
0.358E+01 0.192E+01 -.390E+01 -.339E+01 -.162E+01 0.380E+01 0.986E-02 0.648E-01 -.533E-02 0.433E-03 -.203E-03 -.132E-03
0.756E+01 -.168E+01 0.462E+01 -.699E+01 0.173E+01 -.383E+01 0.791E-01 -.641E-01 0.242E+00 0.151E-01 0.836E-02 -.123E-01
-.201E+01 -.179E+02 -.121E+02 0.729E+01 0.281E+02 0.178E+02 -.184E+01 -.375E+01 -.235E+01 0.436E-02 0.384E-03 -.291E-02
-.858E+00 -.396E+01 0.163E+01 0.932E+00 0.345E+01 -.187E+01 0.820E-01 -.143E+00 0.285E-01 0.294E-02 0.633E-04 -.116E-02
0.356E+01 -.329E+01 0.121E+02 -.341E+01 0.267E+01 -.114E+02 0.721E-01 -.146E+00 0.301E+00 0.448E-02 0.161E-02 -.848E-03
0.127E+02 0.118E+02 -.207E+02 -.118E+02 -.105E+02 0.186E+02 0.471E+00 0.558E+00 -.662E+00 0.149E-02 0.251E-02 -.179E-02
0.716E+01 -.308E+01 -.691E+01 -.690E+01 0.309E+01 0.687E+01 0.447E-01 -.796E-01 -.114E-01 0.278E-02 -.770E-03 -.982E-03
0.150E+02 -.308E+01 0.836E+01 -.143E+02 0.232E+01 -.684E+01 0.164E+00 -.127E+00 0.273E+00 -.713E-03 0.367E-02 -.572E-02
-.416E+01 -.212E+01 -.958E+00 0.378E+01 0.399E+00 0.103E+01 -.120E+00 -.303E+00 0.212E-01 -.102E-02 -.231E-02 -.176E-02
-.317E+01 0.425E+01 -.265E+01 0.329E+01 -.270E+01 0.267E+01 0.565E-01 0.356E+00 0.150E-01 -.215E-02 -.107E-02 -.170E-02
0.392E+01 0.392E+01 0.922E+01 -.429E+01 -.301E+01 -.893E+01 -.364E-01 0.139E+00 0.906E-01 0.345E-02 0.131E-02 -.420E-03
-.294E+01 0.532E+01 0.774E+01 0.281E+01 -.462E+01 -.724E+01 -.262E-01 0.539E-01 0.455E-01 -.122E-02 -.423E-03 -.514E-03
-----------------------------------------------------------------------------------------------
0.258E+01 0.978E+01 0.139E+02 -.355E-14 -.888E-15 -.888E-14 -.256E+01 -.977E+01 -.138E+02 -.103E-01 -.138E-01 -.961E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.16588 11.77047 7.69867 0.502144 -1.176204 4.790703
14.40224 7.87417 9.37993 -1.061756 1.491264 -1.107401
7.10363 5.00280 5.22148 0.563273 -0.706141 -0.366924
1.31854 3.75586 9.24076 -0.559143 -0.393374 -1.235335
3.79397 0.72881 5.89777 1.385409 0.962103 -1.017063
6.52238 1.44033 10.03613 -0.751958 -0.369424 -0.335223
2.83833 0.14417 9.80446 -1.294152 0.108945 -2.226219
11.93980 1.40327 7.02412 -3.677973 -6.098262 -4.622367
0.40742 9.12759 3.97081 1.960133 -2.058683 -0.888122
2.22760 5.25366 4.68155 -0.214241 0.068586 0.084772
1.38879 7.49793 3.65218 -1.270398 1.884552 0.529205
7.62565 7.86313 2.11954 -0.056029 -0.045042 0.089836
5.13900 1.61556 4.78181 -1.626178 -1.127989 1.463952
12.64888 10.74996 9.75247 -0.093955 -0.855457 -0.710062
1.71682 9.66313 0.70679 -0.167843 0.061399 0.400934
4.12550 8.92851 4.06482 -0.370706 0.212087 0.016040
4.48561 6.61333 8.84662 0.329141 0.092487 0.009730
10.09913 9.09289 9.99759 0.204881 0.366127 -0.106400
14.97825 3.79346 6.43689 0.665710 0.002518 1.019586
12.43922 2.38490 7.61819 3.446054 6.419141 3.384699
9.99760 3.78748 5.58035 0.158592 -0.655063 -0.208315
11.73690 2.20295 4.43766 0.219518 -0.759705 0.978637
0.44691 10.88209 9.02255 1.404157 1.850429 -2.736618
12.28038 4.22413 9.34585 0.309610 -0.072437 -0.051956
13.28731 9.37049 8.26340 0.868922 -0.880972 1.791288
7.44020 9.77061 8.87474 -0.496045 -2.023373 0.093404
6.85730 7.92030 8.83871 0.176591 1.901197 0.035192
12.76420 0.13577 4.20695 -0.394353 1.053229 0.383814
8.30185 2.49144 3.77416 -0.159404 0.748061 0.540214
-----------------------------------------------------------------------------------
total drift: 0.008269 0.000474 -0.004806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0565060071 eV
energy without entropy= -38.7346659743 energy(sigma->0) = -38.94922600
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.123 1.595 0.001 2.719
2 1.137 1.568 0.000 2.706
3 1.142 1.559 0.000 2.701
4 0.958 0.423 0.001 1.383
5 0.947 0.446 0.010 1.403
6 0.948 0.470 0.000 1.418
7 0.938 0.446 0.005 1.389
8 0.922 0.657 0.058 1.638
9 0.939 0.457 0.008 1.405
10 1.324 2.515 0.000 3.839
11 0.111 0.000 0.000 0.111
12 0.097 0.000 0.000 0.097
13 0.116 0.000 0.000 0.116
14 0.094 0.000 0.000 0.094
15 0.101 0.000 0.000 0.101
16 0.098 0.000 0.000 0.098
17 0.098 0.000 0.000 0.098
18 0.094 0.000 0.000 0.094
19 0.096 0.000 0.000 0.096
20 0.188 0.001 0.000 0.189
21 0.093 0.000 0.000 0.093
22 0.092 0.000 0.000 0.092
23 0.093 0.000 0.000 0.094
24 0.100 0.000 0.000 0.100
25 0.088 0.000 0.000 0.088
26 0.094 0.000 0.000 0.094
27 0.088 0.000 0.000 0.088
28 0.097 0.000 0.000 0.097
29 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.31 10.14 0.08 22.53
total amount of memory used by VASP MPI-rank0 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 44.545
User time (sec): 42.435
System time (sec): 2.110
Elapsed time (sec): 44.648
Maximum memory used (kb): 1257984.
Average memory used (kb): N/A
Minor page faults: 236957
Major page faults: 0
Voluntary context switches: 557