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 2025.10.21 20:23:50
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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
POTCAR: PAW_PBE C 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
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
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.171 0.393 0.067- 25 1.60 5 2.25
2 0.731 0.376 0.586- 6 1.58 39 1.65 42 1.87
3 0.848 0.589 0.722- 21 1.70 4 2.19
4 0.949 0.540 0.699- 36 1.51 3 2.19
5 0.155 0.376 0.215- 20 1.51 1 2.25
6 0.722 0.278 0.549- 2 1.58
7 0.487 0.747 0.365-
8 0.202 0.201 0.919-
9 0.668 0.428 0.827- 43 1.18
10 0.899 0.258 0.366- 30 0.98
11 0.952 0.787 0.075- 28 0.98
12 0.268 0.792 0.080- 24 0.98 23 0.99
13 0.044 0.405 0.892-
14 0.672 0.915 0.908-
15 0.066 0.118 0.087-
16 0.419 0.160 0.852- 41 1.10
17 0.736 0.966 0.992-
18 0.637 0.922 0.887-
19 0.552 0.227 0.590-
20 0.111 0.312 0.265- 5 1.51
21 0.877 0.531 0.633- 3 1.70
22 0.624 0.919 0.505- 40 1.12
23 0.240 0.843 0.099- 12 0.99
24 0.256 0.755 0.132- 12 0.98
25 0.225 0.332 0.117- 1 1.60
26 0.105 0.113 0.085-
27 0.427 0.042 0.809- 41 1.08
28 0.920 0.808 0.120- 11 0.98
29 0.516 0.634 0.892-
30 0.942 0.281 0.345- 10 0.98
31 0.679 0.963 0.061-
32 0.132 0.706 0.460-
33 0.619 0.036 0.489- 40 1.13
34 0.162 0.800 0.339- 37 0.76
35 0.486 0.087 0.899- 41 1.09
36 0.994 0.460 0.687- 4 1.51
37 0.149 0.774 0.378- 34 0.76
38 0.459 0.572 0.472-
39 0.730 0.429 0.682- 43 1.33 2 1.65
40 0.593 0.979 0.524- 22 1.12 33 1.13
41 0.445 0.096 0.852- 27 1.08 35 1.09 16 1.10
42 0.738 0.428 0.473- 2 1.87
43 0.697 0.424 0.759- 9 1.18 39 1.33
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.171143460 0.393404840 0.067449880
0.731369460 0.375701570 0.585815330
0.847783200 0.589482110 0.721723360
0.949267120 0.540361270 0.699128960
0.154974070 0.376201120 0.214828840
0.722310740 0.277824300 0.548828750
0.486622360 0.746927720 0.364972790
0.202418190 0.200983810 0.919301390
0.667665920 0.427983280 0.826639350
0.898937520 0.257908410 0.365765570
0.951807650 0.787201770 0.074975420
0.267738810 0.791749100 0.079974860
0.044183120 0.404591970 0.891873000
0.672091710 0.915049280 0.907724670
0.066314530 0.117833100 0.086566200
0.418796080 0.160441200 0.851501350
0.735895440 0.965717820 0.991600380
0.637456690 0.922009760 0.886522150
0.551980920 0.227470650 0.589725720
0.110800300 0.311779490 0.265132590
0.876866110 0.531479720 0.632777700
0.623731450 0.918726830 0.504640130
0.240215930 0.843261160 0.099206920
0.256273560 0.755409210 0.132257170
0.224974650 0.331674170 0.116824360
0.104809880 0.113077970 0.084610930
0.427079830 0.042297830 0.809432610
0.920073910 0.807504590 0.120495510
0.516116200 0.634406050 0.892493370
0.942023100 0.280906440 0.345075460
0.678789580 0.962683640 0.061413970
0.131509730 0.705533440 0.459570060
0.618901490 0.036427360 0.488965070
0.161918850 0.800269210 0.338565120
0.486036310 0.086649470 0.898779780
0.994053020 0.459886860 0.687250820
0.148777130 0.774332920 0.378142780
0.458687360 0.572043180 0.471990980
0.730431610 0.428650460 0.682216140
0.593320180 0.978553640 0.523502610
0.444556790 0.095556940 0.852434170
0.737537160 0.427984600 0.472768310
0.696926580 0.423691640 0.758843940
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
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 43
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 5 7 25 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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= -0.914E-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 = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 111.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 104.65 706.22
Fermi-wavevector in a.u.,A,eV,Ry = 0.476553 0.900556 3.089927 0.227103
Thomas-Fermi vector in A = 1.472006
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 24
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.17114346 0.39340484 0.06744988
0.73136946 0.37570157 0.58581533
0.84778320 0.58948211 0.72172336
0.94926712 0.54036127 0.69912896
0.15497407 0.37620112 0.21482884
0.72231074 0.27782430 0.54882875
0.48662236 0.74692772 0.36497279
0.20241819 0.20098381 0.91930139
0.66766592 0.42798328 0.82663935
0.89893752 0.25790841 0.36576557
0.95180765 0.78720177 0.07497542
0.26773881 0.79174910 0.07997486
0.04418312 0.40459197 0.89187300
0.67209171 0.91504928 0.90772467
0.06631453 0.11783310 0.08656620
0.41879608 0.16044120 0.85150135
0.73589544 0.96571782 0.99160038
0.63745669 0.92200976 0.88652215
0.55198092 0.22747065 0.58972572
0.11080030 0.31177949 0.26513259
0.87686611 0.53147972 0.63277770
0.62373145 0.91872683 0.50464013
0.24021593 0.84326116 0.09920692
0.25627356 0.75540921 0.13225717
0.22497465 0.33167417 0.11682436
0.10480988 0.11307797 0.08461093
0.42707983 0.04229783 0.80943261
0.92007391 0.80750459 0.12049551
0.51611620 0.63440605 0.89249337
0.94202310 0.28090644 0.34507546
0.67878958 0.96268364 0.06141397
0.13150973 0.70553344 0.45957006
0.61890149 0.03642736 0.48896507
0.16191885 0.80026921 0.33856512
0.48603631 0.08664947 0.89877978
0.99405302 0.45988686 0.68725082
0.14877713 0.77433292 0.37814278
0.45868736 0.57204318 0.47199098
0.73043161 0.42865046 0.68221614
0.59332018 0.97855364 0.52350261
0.44455679 0.09555694 0.85243417
0.73753716 0.42798460 0.47276831
0.69692658 0.42369164 0.75884394
position of ions in cartesian coordinates (Angst):
3.42286920 5.90107260 1.01174820
14.62738920 5.63552355 8.78722995
16.95566400 8.84223165 10.82585040
18.98534240 8.10541905 10.48693440
3.09948140 5.64301680 3.22243260
14.44621480 4.16736450 8.23243125
9.73244720 11.20391580 5.47459185
4.04836380 3.01475715 13.78952085
13.35331840 6.41974920 12.39959025
17.97875040 3.86862615 5.48648355
19.03615300 11.80802655 1.12463130
5.35477620 11.87623650 1.19962290
0.88366240 6.06887955 13.37809500
13.44183420 13.72573920 13.61587005
1.32629060 1.76749650 1.29849300
8.37592160 2.40661800 12.77252025
14.71790880 14.48576730 14.87400570
12.74913380 13.83014640 13.29783225
11.03961840 3.41205975 8.84588580
2.21600600 4.67669235 3.97698885
17.53732220 7.97219580 9.49166550
12.47462900 13.78090245 7.56960195
4.80431860 12.64891740 1.48810380
5.12547120 11.33113815 1.98385755
4.49949300 4.97511255 1.75236540
2.09619760 1.69616955 1.26916395
8.54159660 0.63446745 12.14148915
18.40147820 12.11256885 1.80743265
10.32232400 9.51609075 13.38740055
18.84046200 4.21359660 5.17613190
13.57579160 14.44025460 0.92120955
2.63019460 10.58300160 6.89355090
12.37802980 0.54641040 7.33447605
3.23837700 12.00403815 5.07847680
9.72072620 1.29974205 13.48169670
19.88106040 6.89830290 10.30876230
2.97554260 11.61499380 5.67214170
9.17374720 8.58064770 7.07986470
14.60863220 6.42975690 10.23324210
11.86640360 14.67830460 7.85253915
8.89113580 1.43335410 12.78651255
14.75074320 6.41976900 7.09152465
13.93853160 6.35537460 11.38265910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 222023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4019. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 132. kBytes
wavefun : 26298. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 111.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1496
Maximum index for augmentation-charges 1142 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.7397116E+03 (-0.2591329E+04)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4226.92279581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.22887422
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.02510509
eigenvalues EBANDS = -578.89996735
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.71157241 eV
energy without entropy = 739.73667750 energy(sigma->0) = 739.71994078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6217657E+03 (-0.6002884E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4226.92279581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.22887422
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.00824163
eigenvalues EBANDS = -1200.69905163
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.94583485 eV
energy without entropy = 117.93759322 energy(sigma->0) = 117.94308764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2696080E+03 (-0.2468566E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4226.92279581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.22887422
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.08162280
eigenvalues EBANDS = -1470.21714469
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.66212263 eV
energy without entropy = -151.58049984 energy(sigma->0) = -151.63491503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3308035E+02 (-0.3167767E+02)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4226.92279581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.22887422
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.04166611
eigenvalues EBANDS = -1503.33744770
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.74246895 eV
energy without entropy = -184.70080284 energy(sigma->0) = -184.72858024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8489979E+00 (-0.8429838E+00)
number of electron 110.9999970 magnetization
augmentation part 5.4677058 magnetization
Broyden mixing:
rms(total) = 0.35601E+01 rms(broyden)= 0.35577E+01
rms(prec ) = 0.42054E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4226.92279581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.22887422
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.04469269
eigenvalues EBANDS = -1504.18341900
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.59146684 eV
energy without entropy = -185.54677415 energy(sigma->0) = -185.57656928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4703753E+02 (-0.1878742E+02)
number of electron 110.9999995 magnetization
augmentation part 1.0274744 magnetization
Broyden mixing:
rms(total) = 0.61364E+01 rms(broyden)= 0.61315E+01
rms(prec ) = 0.73287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3402
0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4527.33153842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.91932497
PAW double counting = 5093.48315951 -5024.88487197
entropy T*S EENTRO = -0.02370178
eigenvalues EBANDS = -1264.38459693
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.62899319 eV
energy without entropy = -232.60529141 energy(sigma->0) = -232.62109260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6336747E+02 (-0.9429130E+01)
number of electron 110.9999974 magnetization
augmentation part 4.2590724 magnetization
Broyden mixing:
rms(total) = 0.28019E+01 rms(broyden)= 0.27949E+01
rms(prec ) = 0.34258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3748
0.4939 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4423.66613762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.15608325
PAW double counting = 5179.38091712 -5109.63138036
entropy T*S EENTRO = -0.02739363
eigenvalues EBANDS = -1301.06684042
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.26152022 eV
energy without entropy = -169.23412659 energy(sigma->0) = -169.25238901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1237617E+02 (-0.1590102E+01)
number of electron 110.9999996 magnetization
augmentation part 2.4768414 magnetization
Broyden mixing:
rms(total) = 0.40125E+01 rms(broyden)= 0.40101E+01
rms(prec ) = 0.48097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2817
0.4005 0.3613 0.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4427.60671132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.04367143
PAW double counting = 5426.02650107 -5356.29048954
entropy T*S EENTRO = 0.12651820
eigenvalues EBANDS = -1285.77807203
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.88535077 eV
energy without entropy = -157.01186898 energy(sigma->0) = -156.92752351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3531324E+01 (-0.1335575E+00)
number of electron 110.9999984 magnetization
augmentation part 3.9032063 magnetization
Broyden mixing:
rms(total) = 0.19994E+01 rms(broyden)= 0.19944E+01
rms(prec ) = 0.24102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3116
0.5057 0.3661 0.3132 0.0614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4426.35088774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22126530
PAW double counting = 5460.76669706 -5390.98036295
entropy T*S EENTRO = -0.03718186
eigenvalues EBANDS = -1283.56678812
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.35402689 eV
energy without entropy = -153.31684503 energy(sigma->0) = -153.34163294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1655663E+01 (-0.1889490E+01)
number of electron 110.9999993 magnetization
augmentation part 3.2837315 magnetization
Broyden mixing:
rms(total) = 0.32061E+01 rms(broyden)= 0.32036E+01
rms(prec ) = 0.40167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3063
0.6635 0.3235 0.3235 0.1649 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4434.05002985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.67392581
PAW double counting = 5681.74401225 -5611.90102923
entropy T*S EENTRO = -0.10081140
eigenvalues EBANDS = -1277.96898878
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.00968976 eV
energy without entropy = -154.90887837 energy(sigma->0) = -154.97608597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5015959E+01 (-0.3547360E+01)
number of electron 110.9999924 magnetization
augmentation part 3.2260331 magnetization
Broyden mixing:
rms(total) = 0.33377E+01 rms(broyden)= 0.33347E+01
rms(prec ) = 0.41332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3560
1.0643 0.3195 0.3195 0.3006 0.0779 0.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4443.64089228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.39585556
PAW double counting = 5838.85446877 -5769.02273469
entropy T*S EENTRO = -0.02015164
eigenvalues EBANDS = -1274.18542585
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.02564870 eV
energy without entropy = -160.00549706 energy(sigma->0) = -160.01893149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.7784702E+01 (-0.8249683E+00)
number of electron 110.9999920 magnetization
augmentation part 2.3908981 magnetization
Broyden mixing:
rms(total) = 0.35523E+01 rms(broyden)= 0.35487E+01
rms(prec ) = 0.42735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3428
1.1208 0.5142 0.2397 0.2397 0.1464 0.0843 0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4457.87415120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.32467592
PAW double counting = 6196.51209575 -6126.61203556
entropy T*S EENTRO = -0.08091617
eigenvalues EBANDS = -1253.10384652
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.24094634 eV
energy without entropy = -152.16003017 energy(sigma->0) = -152.21397428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1910873E+01 (-0.1942913E+01)
number of electron 111.0000035 magnetization
augmentation part 3.4155519 magnetization
Broyden mixing:
rms(total) = 0.19367E+01 rms(broyden)= 0.19282E+01
rms(prec ) = 0.23742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
1.3721 0.6115 0.3170 0.3170 0.2254 0.0548 0.0798 0.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4453.65814424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.61219340
PAW double counting = 6265.69053663 -6195.68309464
entropy T*S EENTRO = -0.37536744
eigenvalues EBANDS = -1255.50942847
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.33007334 eV
energy without entropy = -149.95470589 energy(sigma->0) = -150.20495085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4791792E+01 (-0.1742428E+01)
number of electron 110.9999922 magnetization
augmentation part 3.7953186 magnetization
Broyden mixing:
rms(total) = 0.26747E+01 rms(broyden)= 0.26723E+01
rms(prec ) = 0.32970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4198
1.8351 0.6757 0.3718 0.2687 0.2687 0.1577 0.0550 0.0726 0.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4452.94822898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.55468230
PAW double counting = 6466.26950566 -6396.09073838
entropy T*S EENTRO = -0.11836557
eigenvalues EBANDS = -1261.38195185
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.12186540 eV
energy without entropy = -155.00349983 energy(sigma->0) = -155.08241021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2124951E+01 (-0.1377223E+01)
number of electron 111.0000021 magnetization
augmentation part 3.6472447 magnetization
Broyden mixing:
rms(total) = 0.25363E+01 rms(broyden)= 0.25329E+01
rms(prec ) = 0.30909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4080
1.9158 0.8094 0.3455 0.3455 0.1581 0.1541 0.1541 0.0549 0.0715 0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4467.98186220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.60293292
PAW double counting = 6770.33280883 -6700.15117723
entropy T*S EENTRO = 0.08205401
eigenvalues EBANDS = -1245.47490196
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.99691419 eV
energy without entropy = -153.07896820 energy(sigma->0) = -153.02426553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3960067E+00 (-0.6021264E+00)
number of electron 110.9999966 magnetization
augmentation part 4.3086213 magnetization
Broyden mixing:
rms(total) = 0.20354E+01 rms(broyden)= 0.20329E+01
rms(prec ) = 0.25269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3957
1.9954 0.7790 0.4519 0.2512 0.2512 0.1574 0.1346 0.1346 0.0550 0.0713
0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4464.08594097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.63950311
PAW double counting = 6828.26495968 -6757.99980073
entropy T*S EENTRO = 0.07729831
eigenvalues EBANDS = -1249.88217173
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.39292090 eV
energy without entropy = -153.47021921 energy(sigma->0) = -153.41868700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1600997E+01 (-0.2600788E-01)
number of electron 111.0000002 magnetization
augmentation part 3.9041949 magnetization
Broyden mixing:
rms(total) = 0.20303E+01 rms(broyden)= 0.20291E+01
rms(prec ) = 0.24744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4074
2.1146 0.8111 0.5549 0.3019 0.3019 0.2491 0.1368 0.1368 0.0549 0.0796
0.0737 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4470.27967416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83617333
PAW double counting = 6897.01109035 -6826.78952702
entropy T*S EENTRO = -0.19197515
eigenvalues EBANDS = -1241.97124226
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.79192348 eV
energy without entropy = -151.59994833 energy(sigma->0) = -151.72793176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8141654E+00 (-0.4558641E+00)
number of electron 110.9999964 magnetization
augmentation part 4.3191620 magnetization
Broyden mixing:
rms(total) = 0.17985E+01 rms(broyden)= 0.17970E+01
rms(prec ) = 0.22233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4156
2.2566 0.8883 0.6870 0.3226 0.3226 0.2177 0.1534 0.1392 0.1392 0.0549
0.0759 0.0759 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4474.44968043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.12245910
PAW double counting = 6963.85155696 -6893.63166384
entropy T*S EENTRO = 0.02047850
eigenvalues EBANDS = -1237.48413983
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.97775812 eV
energy without entropy = -150.99823661 energy(sigma->0) = -150.98458428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1452279E+01 (-0.2633061E+00)
number of electron 110.9999957 magnetization
augmentation part 3.9510131 magnetization
Broyden mixing:
rms(total) = 0.12966E+01 rms(broyden)= 0.12955E+01
rms(prec ) = 0.16362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3923
2.2576 0.7854 0.7854 0.3287 0.3287 0.2103 0.1705 0.1426 0.1426 0.0549
0.0763 0.0763 0.0705 0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.68493726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.48839557
PAW double counting = 7032.04082482 -6961.86404194
entropy T*S EENTRO = -0.22927445
eigenvalues EBANDS = -1228.86967716
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.52547899 eV
energy without entropy = -149.29620454 energy(sigma->0) = -149.44905417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3423051E+00 (-0.7384452E-01)
number of electron 110.9999963 magnetization
augmentation part 3.6201612 magnetization
Broyden mixing:
rms(total) = 0.11428E+01 rms(broyden)= 0.11419E+01
rms(prec ) = 0.14036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3908
2.2509 0.9149 0.6331 0.4003 0.4003 0.2427 0.2427 0.1394 0.1394 0.1388
0.0549 0.0792 0.0792 0.0730 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4483.49899063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.55119423
PAW double counting = 7038.84614919 -6968.67728113
entropy T*S EENTRO = -0.37020247
eigenvalues EBANDS = -1226.62727448
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.18317386 eV
energy without entropy = -148.81297140 energy(sigma->0) = -149.05977304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5489823E-02 (-0.9599238E-01)
number of electron 110.9999966 magnetization
augmentation part 3.0881587 magnetization
Broyden mixing:
rms(total) = 0.13098E+01 rms(broyden)= 0.13079E+01
rms(prec ) = 0.15750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3848
2.2009 1.0796 0.4672 0.4672 0.4594 0.3005 0.2399 0.2399 0.1336 0.1336
0.0960 0.0549 0.0755 0.0755 0.0689 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4484.74190083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.59048250
PAW double counting = 7039.49894104 -6969.31554067
entropy T*S EENTRO = -0.54883024
eigenvalues EBANDS = -1225.26504691
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.18866369 eV
energy without entropy = -148.63983345 energy(sigma->0) = -149.00572027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2004783E+00 (-0.4330536E-01)
number of electron 110.9999944 magnetization
augmentation part 3.0052548 magnetization
Broyden mixing:
rms(total) = 0.17878E+01 rms(broyden)= 0.17854E+01
rms(prec ) = 0.21813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3813
2.2346 1.1108 0.5896 0.5896 0.3243 0.3243 0.2264 0.1525 0.1525 0.1559
0.1559 0.1211 0.0549 0.0753 0.0753 0.0697 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4483.80982509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.46184187
PAW double counting = 7031.65662605 -6961.43173330
entropy T*S EENTRO = -0.51757807
eigenvalues EBANDS = -1226.34170488
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.38914199 eV
energy without entropy = -148.87156392 energy(sigma->0) = -149.21661597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3586698E+00 (-0.3298933E+00)
number of electron 110.9999977 magnetization
augmentation part 3.7317217 magnetization
Broyden mixing:
rms(total) = 0.96557E+00 rms(broyden)= 0.95894E+00
rms(prec ) = 0.11845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3914
2.2146 1.2489 0.6679 0.4256 0.4256 0.3658 0.3658 0.2494 0.2494 0.1364
0.1364 0.1081 0.1081 0.0549 0.0754 0.0754 0.0693 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.03448004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.43612603
PAW double counting = 7035.68627943 -6965.42141649
entropy T*S EENTRO = -0.36803558
eigenvalues EBANDS = -1228.92217699
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.03047220 eV
energy without entropy = -148.66243662 energy(sigma->0) = -148.90779367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2509566E+00 (-0.1342929E+00)
number of electron 111.0000001 magnetization
augmentation part 3.4134940 magnetization
Broyden mixing:
rms(total) = 0.10766E+01 rms(broyden)= 0.10753E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4009
2.2809 1.2295 0.7258 0.7258 0.4592 0.3418 0.3418 0.2868 0.1966 0.1966
0.1356 0.1356 0.1088 0.1088 0.0549 0.0754 0.0754 0.0690 0.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.27284592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.32629911
PAW double counting = 7040.45220638 -6970.18166305
entropy T*S EENTRO = -0.43116050
eigenvalues EBANDS = -1228.76749630
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.28142884 eV
energy without entropy = -148.85026835 energy(sigma->0) = -149.13770868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7312719E-02 (-0.9565037E-01)
number of electron 110.9999972 magnetization
augmentation part 3.9437272 magnetization
Broyden mixing:
rms(total) = 0.10363E+01 rms(broyden)= 0.10353E+01
rms(prec ) = 0.12901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4013
2.2829 1.2651 0.8365 0.8365 0.4375 0.3504 0.3504 0.2973 0.2109 0.2109
0.1332 0.1332 0.1253 0.1063 0.1063 0.0549 0.0754 0.0754 0.0688 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4479.78544758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.27209630
PAW double counting = 7043.86699805 -6973.56822149
entropy T*S EENTRO = -0.26718411
eigenvalues EBANDS = -1230.40021418
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.28874156 eV
energy without entropy = -149.02155746 energy(sigma->0) = -149.19968019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1740852E+00 (-0.4606963E-01)
number of electron 110.9999965 magnetization
augmentation part 3.7049899 magnetization
Broyden mixing:
rms(total) = 0.76968E+00 rms(broyden)= 0.76842E+00
rms(prec ) = 0.94328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4307
2.3537 1.3405 1.3405 0.8522 0.5504 0.3409 0.3409 0.3093 0.2078 0.2078
0.1859 0.1859 0.1348 0.1348 0.1077 0.1077 0.0549 0.0754 0.0754 0.0689
0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4480.31337664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.29530007
PAW double counting = 7045.30881334 -6975.00403666
entropy T*S EENTRO = -0.46569165
eigenvalues EBANDS = -1229.52889627
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.11465638 eV
energy without entropy = -148.64896473 energy(sigma->0) = -148.95942583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.7174225E-03 (-0.1449663E-01)
number of electron 110.9999969 magnetization
augmentation part 3.4094011 magnetization
Broyden mixing:
rms(total) = 0.90885E+00 rms(broyden)= 0.90805E+00
rms(prec ) = 0.10991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4208
2.3194 1.2235 1.2235 1.0120 0.4604 0.4604 0.3402 0.3402 0.2353 0.2353
0.2093 0.2093 0.1629 0.1340 0.1340 0.1078 0.1078 0.0549 0.0754 0.0754
0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.20900814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.29268019
PAW double counting = 7051.16175028 -6980.84717359
entropy T*S EENTRO = -0.58998140
eigenvalues EBANDS = -1228.51543773
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.11393896 eV
energy without entropy = -148.52395755 energy(sigma->0) = -148.91727849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3668755E-01 (-0.3641480E-01)
number of electron 110.9999959 magnetization
augmentation part 3.6992089 magnetization
Broyden mixing:
rms(total) = 0.59787E+00 rms(broyden)= 0.59674E+00
rms(prec ) = 0.73503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4397
2.3160 1.9789 1.0466 0.6776 0.6776 0.5500 0.3250 0.3250 0.3124 0.2769
0.2769 0.1911 0.1911 0.1340 0.1340 0.1421 0.1075 0.1075 0.0549 0.0754
0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4480.79238387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.26320634
PAW double counting = 7047.87372151 -6977.55039567
entropy T*S EENTRO = -0.50980894
eigenvalues EBANDS = -1228.95482221
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.07725141 eV
energy without entropy = -148.56744247 energy(sigma->0) = -148.90731510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1667627E-01 (-0.3525942E-01)
number of electron 110.9999984 magnetization
augmentation part 3.3802194 magnetization
Broyden mixing:
rms(total) = 0.45360E+00 rms(broyden)= 0.45209E+00
rms(prec ) = 0.55274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4343
2.2161 2.2161 0.9861 0.6882 0.6882 0.4156 0.3329 0.3329 0.3448 0.3448
0.3146 0.1984 0.1984 0.1742 0.1341 0.1341 0.1452 0.1076 0.1076 0.0549
0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.56689606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.22842100
PAW double counting = 7048.83007037 -6978.48775626
entropy T*S EENTRO = -0.61997097
eigenvalues EBANDS = -1228.07102718
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.09392768 eV
energy without entropy = -148.47395670 energy(sigma->0) = -148.88727069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1032302E-02 (-0.3212947E-02)
number of electron 110.9999979 magnetization
augmentation part 3.5182192 magnetization
Broyden mixing:
rms(total) = 0.20637E+00 rms(broyden)= 0.20572E+00
rms(prec ) = 0.26149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
2.3835 2.3835 1.0039 1.0039 1.0112 0.6181 0.4548 0.4548 0.3340 0.3340
0.2794 0.2794 0.2304 0.1941 0.1941 0.1340 0.1340 0.1433 0.1076 0.1076
0.0549 0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.11450747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.19937541
PAW double counting = 7046.87314990 -6976.52069044
entropy T*S EENTRO = -0.55144781
eigenvalues EBANDS = -1228.57200639
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.09289538 eV
energy without entropy = -148.54144756 energy(sigma->0) = -148.90907944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2058339E-01 (-0.1044742E-01)
number of electron 110.9999969 magnetization
augmentation part 3.4795103 magnetization
Broyden mixing:
rms(total) = 0.28164E+00 rms(broyden)= 0.28081E+00
rms(prec ) = 0.34076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4922
2.7377 2.4025 1.0931 0.9001 0.9001 0.7089 0.4320 0.4320 0.3224 0.3224
0.3233 0.3233 0.2781 0.2641 0.1931 0.1931 0.1340 0.1340 0.1433 0.1076
0.1076 0.0549 0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.81703756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.19649312
PAW double counting = 7046.55993244 -6976.20091252
entropy T*S EENTRO = -0.56409007
eigenvalues EBANDS = -1227.88109560
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.11347876 eV
energy without entropy = -148.54938869 energy(sigma->0) = -148.92544874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8510685E-03 (-0.6728359E-02)
number of electron 110.9999978 magnetization
augmentation part 3.4197426 magnetization
Broyden mixing:
rms(total) = 0.28032E+00 rms(broyden)= 0.27988E+00
rms(prec ) = 0.34240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5156
3.0139 2.4078 1.0732 1.0732 0.9013 0.9013 0.4390 0.4390 0.4669 0.3256
0.3256 0.3339 0.3045 0.3045 0.2558 0.1933 0.1933 0.1340 0.1340 0.1433
0.1076 0.1076 0.0549 0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.95140353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.19100149
PAW double counting = 7045.04858444 -6974.68458311
entropy T*S EENTRO = -0.59668505
eigenvalues EBANDS = -1227.71277336
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.11262769 eV
energy without entropy = -148.51594264 energy(sigma->0) = -148.91373268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1346387E-01 (-0.4951057E-02)
number of electron 110.9999978 magnetization
augmentation part 3.4801564 magnetization
Broyden mixing:
rms(total) = 0.24729E+00 rms(broyden)= 0.24688E+00
rms(prec ) = 0.30092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5134
3.0925 2.4079 0.9849 0.9849 0.9509 0.9509 0.5258 0.5258 0.4116 0.4116
0.3261 0.3261 0.2926 0.2926 0.2891 0.2454 0.1933 0.1933 0.1340 0.1340
0.1433 0.1076 0.1076 0.0549 0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.76935165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.16715150
PAW double counting = 7041.45210586 -6971.08095061
entropy T*S EENTRO = -0.59501361
eigenvalues EBANDS = -1227.89326449
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.12609156 eV
energy without entropy = -148.53107795 energy(sigma->0) = -148.92775369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.8706043E-03 (-0.9813742E-02)
number of electron 110.9999977 magnetization
augmentation part 3.4984640 magnetization
Broyden mixing:
rms(total) = 0.22904E+00 rms(broyden)= 0.22839E+00
rms(prec ) = 0.27812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
3.6742 2.4650 1.7679 1.2422 0.8936 0.8379 0.8379 0.5639 0.4176 0.4176
0.3251 0.3251 0.2926 0.2926 0.2931 0.2931 0.2367 0.1932 0.1932 0.1340
0.1340 0.1433 0.1076 0.1076 0.0549 0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4481.84994332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.16890296
PAW double counting = 7041.54721652 -6971.17720716
entropy T*S EENTRO = -0.56960373
eigenvalues EBANDS = -1227.83781766
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.12522096 eV
energy without entropy = -148.55561723 energy(sigma->0) = -148.93535305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7218088E-02 (-0.2184710E-02)
number of electron 110.9999977 magnetization
augmentation part 3.5336760 magnetization
Broyden mixing:
rms(total) = 0.90315E-01 rms(broyden)= 0.89958E-01
rms(prec ) = 0.10849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5776
3.9248 2.4151 1.8619 1.1592 0.8932 0.8932 0.7734 0.7734 0.4164 0.4164
0.3246 0.3246 0.3590 0.3590 0.2895 0.2895 0.2494 0.2494 0.1933 0.1933
0.1340 0.1340 0.1433 0.1076 0.1076 0.0549 0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4482.04744271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.16708378
PAW double counting = 7041.03477631 -6970.66457802
entropy T*S EENTRO = -0.56424874
eigenvalues EBANDS = -1227.65126111
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.13243905 eV
energy without entropy = -148.56819031 energy(sigma->0) = -148.94435613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7277918E-02 (-0.2451900E-02)
number of electron 110.9999975 magnetization
augmentation part 3.5172256 magnetization
Broyden mixing:
rms(total) = 0.17821E+00 rms(broyden)= 0.17802E+00
rms(prec ) = 0.21682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
4.3503 2.3460 1.9667 1.1005 1.1005 1.0546 0.8378 0.8378 0.4886 0.4886
0.4242 0.4242 0.3249 0.3249 0.3091 0.2922 0.2922 0.2575 0.2372 0.1933
0.1933 0.1340 0.1340 0.1433 0.1076 0.1076 0.0549 0.0754 0.0754 0.0689
0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4482.12431240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.16511677
PAW double counting = 7041.23963531 -6970.87194074
entropy T*S EENTRO = -0.56637846
eigenvalues EBANDS = -1227.57506887
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.13971697 eV
energy without entropy = -148.57333851 energy(sigma->0) = -148.95092415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2564751E-02 (-0.1276424E-02)
number of electron 110.9999977 magnetization
augmentation part 3.4946305 magnetization
Broyden mixing:
rms(total) = 0.11225E+00 rms(broyden)= 0.11208E+00
rms(prec ) = 0.13690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
4.7080 2.4866 2.1552 1.2433 0.9957 0.9957 0.8655 0.8655 0.8043 0.4258
0.4258 0.4350 0.4216 0.3249 0.3249 0.2928 0.2928 0.2723 0.2723 0.2385
0.1932 0.1932 0.1340 0.1340 0.1433 0.1076 0.1076 0.0549 0.0754 0.0754
0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4482.19779878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.16571650
PAW double counting = 7041.42703113 -6971.06143721
entropy T*S EENTRO = -0.57781000
eigenvalues EBANDS = -1227.48608528
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.13715221 eV
energy without entropy = -148.55934221 energy(sigma->0) = -148.94454888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4435608E-02 (-0.3245989E-03)
number of electron 110.9999974 magnetization
augmentation part 3.5129973 magnetization
Broyden mixing:
rms(total) = 0.54850E-01 rms(broyden)= 0.54616E-01
rms(prec ) = 0.66958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
4.9491 2.5406 2.2843 1.4402 1.0681 0.9139 0.9139 0.7742 0.7742 0.4822
0.4822 0.4282 0.4282 0.3249 0.3249 0.3518 0.2924 0.2924 0.2698 0.2698
0.2405 0.1932 0.1932 0.1340 0.1340 0.1433 0.1076 0.1076 0.0549 0.0754
0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4482.12562702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.15923994
PAW double counting = 7041.29878226 -6970.93301740
entropy T*S EENTRO = -0.57682185
eigenvalues EBANDS = -1227.55737518
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.14158782 eV
energy without entropy = -148.56476598 energy(sigma->0) = -148.94931387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1602462E-02 (-0.9395139E-04)
number of electron 110.9999974 magnetization
augmentation part 3.5230704 magnetization
Broyden mixing:
rms(total) = 0.57084E-01 rms(broyden)= 0.57050E-01
rms(prec ) = 0.69567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
5.2116 2.6906 2.2683 1.4429 1.0783 1.0783 1.1322 0.7856 0.7856 0.6267
0.5814 0.4273 0.4273 0.3249 0.3249 0.4050 0.3375 0.2926 0.2926 0.2768
0.2768 0.2400 0.1932 0.1932 0.1340 0.1340 0.1433 0.1076 0.1076 0.0549
0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4482.09569433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.15561998
PAW double counting = 7041.76057747 -6971.39487435
entropy T*S EENTRO = -0.57234032
eigenvalues EBANDS = -1227.58971016
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.14319029 eV
energy without entropy = -148.57084996 energy(sigma->0) = -148.95241018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2972400E-03 (-0.1989355E-03)
number of electron 110.9999975 magnetization
augmentation part 3.5276571 magnetization
Broyden mixing:
rms(total) = 0.43570E-01 rms(broyden)= 0.43445E-01
rms(prec ) = 0.52715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
5.4321 2.8658 2.2756 1.4601 1.4601 1.0286 1.0286 0.8434 0.7523 0.7523
0.5065 0.5065 0.4278 0.4278 0.4414 0.3249 0.3249 0.3347 0.2924 0.2924
0.2777 0.2777 0.2398 0.1932 0.1932 0.1340 0.1340 0.1433 0.1076 0.1076
0.0549 0.0754 0.0754 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 466.11448941
-Hartree energ DENC = -4482.09645885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.15439345
PAW double counting = 7041.88421624 -6971.51865829
entropy T*S EENTRO = -0.56732909
eigenvalues EBANDS = -1227.59288241
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.14348753 eV
energy without entropy = -148.57615843 energy(sigma->0) = -148.95437783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------