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 20:23:51
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 0.555 0.691 0.235- 17 1.55 8 1.73
2 0.491 0.534 0.482- 9 1.68 5 2.55
3 0.371 0.037 0.511- 33 1.58 12 1.66
4 0.054 0.262 0.658- 13 1.55
5 0.507 0.369 0.450- 32 1.71 9 1.72 2 2.55
6 0.621 0.098 0.641-
7 0.072 0.616 0.327- 20 0.98 31 0.98
8 0.531 0.702 0.346- 35 0.98 1 1.73
9 0.520 0.470 0.399- 2 1.68 5 1.72
10 0.868 0.412 0.169- 16 0.98
11 0.775 0.151 0.954- 38 1.23
12 0.420 0.060 0.425- 36 0.97 3 1.66
13 0.096 0.209 0.727- 4 1.55
14 0.902 0.514 0.411- 39 1.12
15 0.224 0.884 0.542-
16 0.908 0.425 0.134- 10 0.98
17 0.524 0.600 0.206- 1 1.55
18 0.552 0.967 0.172- 19 0.77
19 0.569 0.924 0.160- 18 0.77
20 0.091 0.666 0.360- 7 0.98
21 0.118 0.787 0.074- 42 1.10
22 0.252 0.231 0.345-
23 0.333 0.625 0.065- 43 1.10
24 0.936 0.879 0.479-
25 0.073 0.806 0.170- 42 1.13
26 0.285 0.026 0.006- 34 0.71
27 0.772 0.016 0.942- 38 1.19
28 0.498 0.536 0.752- 41 1.12
29 0.287 0.255 0.339-
30 0.003 0.709 0.574-
31 0.025 0.631 0.336- 7 0.98
32 0.479 0.433 0.536- 5 1.71
33 0.395 0.106 0.584- 3 1.58
34 0.303 0.009 0.969- 26 0.71
35 0.535 0.764 0.366- 8 0.98
36 0.457 0.103 0.426- 12 0.97
37 0.493 0.238 0.732-
38 0.785 0.078 0.989- 27 1.19 11 1.23
39 0.851 0.541 0.394- 14 1.12 40 1.27
40 0.858 0.487 0.329- 39 1.27
41 0.454 0.531 0.798- 28 1.12
42 0.097 0.749 0.131- 21 1.10 25 1.13
43 0.376 0.641 0.108- 23 1.10
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)
0.555296050 0.690566230 0.235067670
0.491468050 0.533967040 0.482098280
0.371426120 0.037031790 0.511176110
0.054478530 0.261501530 0.658117210
0.507349850 0.368518910 0.449972210
0.621147630 0.098321770 0.641086650
0.072225590 0.616377500 0.326502940
0.531144910 0.702105060 0.345533110
0.520379370 0.469720220 0.398799400
0.867656080 0.412074630 0.169168740
0.775005960 0.151031400 0.954125550
0.420490620 0.060080040 0.424922210
0.096305510 0.209047300 0.727226130
0.902105120 0.514278590 0.411316660
0.223712590 0.884323590 0.541549440
0.908191720 0.424670360 0.134351070
0.523903570 0.600235260 0.206319930
0.551655150 0.967391880 0.172453390
0.568755390 0.923532790 0.159803480
0.091089860 0.665815370 0.360408000
0.117614640 0.786913460 0.074220600
0.252389220 0.231278490 0.344660960
0.333146760 0.625114950 0.065488340
0.936421530 0.879020310 0.478943570
0.073379740 0.805871810 0.170143060
0.285332130 0.026188160 0.005890690
0.772364130 0.015970310 0.942084950
0.497849030 0.536102140 0.751562930
0.286555670 0.255269250 0.339389710
0.002984540 0.709248750 0.573553680
0.025201790 0.630884380 0.336399570
0.478585340 0.432659000 0.535933440
0.394760100 0.106311010 0.584256590
0.302893640 0.008703650 0.968658580
0.534567660 0.763857350 0.366028960
0.457201330 0.102564650 0.425723980
0.492778580 0.238131690 0.731727910
0.785493130 0.077705570 0.988833150
0.851349680 0.540793320 0.393922630
0.858011050 0.487350700 0.329040410
0.454305400 0.531306340 0.798269670
0.096693590 0.749212010 0.130907630
0.376291470 0.641000960 0.107783780
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)
0.55529605 0.69056623 0.23506767
0.49146805 0.53396704 0.48209828
0.37142612 0.03703179 0.51117611
0.05447853 0.26150153 0.65811721
0.50734985 0.36851891 0.44997221
0.62114763 0.09832177 0.64108665
0.07222559 0.61637750 0.32650294
0.53114491 0.70210506 0.34553311
0.52037937 0.46972022 0.39879940
0.86765608 0.41207463 0.16916874
0.77500596 0.15103140 0.95412555
0.42049062 0.06008004 0.42492221
0.09630551 0.20904730 0.72722613
0.90210512 0.51427859 0.41131666
0.22371259 0.88432359 0.54154944
0.90819172 0.42467036 0.13435107
0.52390357 0.60023526 0.20631993
0.55165515 0.96739188 0.17245339
0.56875539 0.92353279 0.15980348
0.09108986 0.66581537 0.36040800
0.11761464 0.78691346 0.07422060
0.25238922 0.23127849 0.34466096
0.33314676 0.62511495 0.06548834
0.93642153 0.87902031 0.47894357
0.07337974 0.80587181 0.17014306
0.28533213 0.02618816 0.00589069
0.77236413 0.01597031 0.94208495
0.49784903 0.53610214 0.75156293
0.28655567 0.25526925 0.33938971
0.00298454 0.70924875 0.57355368
0.02520179 0.63088438 0.33639957
0.47858534 0.43265900 0.53593344
0.39476010 0.10631101 0.58425659
0.30289364 0.00870365 0.96865858
0.53456766 0.76385735 0.36602896
0.45720133 0.10256465 0.42572398
0.49277858 0.23813169 0.73172791
0.78549313 0.07770557 0.98883315
0.85134968 0.54079332 0.39392263
0.85801105 0.48735070 0.32904041
0.45430540 0.53130634 0.79826967
0.09669359 0.74921201 0.13090763
0.37629147 0.64100096 0.10778378
position of ions in cartesian coordinates (Angst):
11.10592100 10.35849345 3.52601505
9.82936100 8.00950560 7.23147420
7.42852240 0.55547685 7.66764165
1.08957060 3.92252295 9.87175815
10.14699700 5.52778365 6.74958315
12.42295260 1.47482655 9.61629975
1.44451180 9.24566250 4.89754410
10.62289820 10.53157590 5.18299665
10.40758740 7.04580330 5.98199100
17.35312160 6.18111945 2.53753110
15.50011920 2.26547100 14.31188325
8.40981240 0.90120060 6.37383315
1.92611020 3.13570950 10.90839195
18.04210240 7.71417885 6.16974990
4.47425180 13.26485385 8.12324160
18.16383440 6.37005540 2.01526605
10.47807140 9.00352890 3.09479895
11.03310300 14.51087820 2.58680085
11.37510780 13.85299185 2.39705220
1.82179720 9.98723055 5.40612000
2.35229280 11.80370190 1.11330900
5.04778440 3.46917735 5.16991440
6.66293520 9.37672425 0.98232510
18.72843060 13.18530465 7.18415355
1.46759480 12.08807715 2.55214590
5.70664260 0.39282240 0.08836035
15.44728260 0.23955465 14.13127425
9.95698060 8.04153210 11.27344395
5.73111340 3.82903875 5.09084565
0.05969080 10.63873125 8.60330520
0.50403580 9.46326570 5.04599355
9.57170680 6.48988500 8.03900160
7.89520200 1.59466515 8.76384885
6.05787280 0.13055475 14.52987870
10.69135320 11.45786025 5.49043440
9.14402660 1.53846975 6.38585970
9.85557160 3.57197535 10.97591865
15.70986260 1.16558355 14.83249725
17.02699360 8.11189980 5.90883945
17.16022100 7.31026050 4.93560615
9.08610800 7.96959510 11.97404505
1.93387180 11.23818015 1.96361445
7.52582940 9.61501440 1.61675670
--------------------------------------------------------------------------------------------------------
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 1495
Maximum index for augmentation-charges 1151 (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 : 192
total energy-change (2. order) : 0.7310682E+03 (-0.2621020E+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 = 662.49451347
-Hartree energ DENC = -4399.27658767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.33021349
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.00437802
eigenvalues EBANDS = -612.70044335
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 731.06815098 eV
energy without entropy = 731.06377296 energy(sigma->0) = 731.06669164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6332896E+03 (-0.6091538E+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 = 662.49451347
-Hartree energ DENC = -4399.27658767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.33021349
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.02276433
eigenvalues EBANDS = -1245.96291515
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.77853683 eV
energy without entropy = 97.80130116 energy(sigma->0) = 97.78612494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2611079E+03 (-0.2419242E+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 = 662.49451347
-Hartree energ DENC = -4399.27658767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.33021349
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.00208555
eigenvalues EBANDS = -1507.09567774
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.32937588 eV
energy without entropy = -163.33146143 energy(sigma->0) = -163.33007106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2623638E+02 (-0.2577932E+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 = 662.49451347
-Hartree energ DENC = -4399.27658767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.33021349
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.00648839
eigenvalues EBANDS = -1533.32347983
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.56575191 eV
energy without entropy = -189.55926352 energy(sigma->0) = -189.56358912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6688153E+00 (-0.6309346E+00)
number of electron 111.0000025 magnetization
augmentation part 5.1391991 magnetization
Broyden mixing:
rms(total) = 0.32391E+01 rms(broyden)= 0.32362E+01
rms(prec ) = 0.37594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4399.27658767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.33021349
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.00799735
eigenvalues EBANDS = -1533.99078618
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.23456722 eV
energy without entropy = -190.22656987 energy(sigma->0) = -190.23190144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2872881E+02 (-0.1590701E+02)
number of electron 111.0000023 magnetization
augmentation part 2.5485010 magnetization
Broyden mixing:
rms(total) = 0.48727E+01 rms(broyden)= 0.48682E+01
rms(prec ) = 0.58715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3676
0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4657.37208289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.27539130
PAW double counting = 4908.70114222 -4839.66767555
entropy T*S EENTRO = -0.08032799
eigenvalues EBANDS = -1316.79307925
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.96337668 eV
energy without entropy = -218.88304868 energy(sigma->0) = -218.93660068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4552429E+02 (-0.4552359E+01)
number of electron 111.0000007 magnetization
augmentation part 3.9850969 magnetization
Broyden mixing:
rms(total) = 0.22445E+01 rms(broyden)= 0.22384E+01
rms(prec ) = 0.27450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
0.6046 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4599.98524247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49490428
PAW double counting = 5104.42796544 -5034.62753887
entropy T*S EENTRO = -0.02634802
eigenvalues EBANDS = -1327.69608414
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.43908830 eV
energy without entropy = -173.41274028 energy(sigma->0) = -173.43030563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9269185E+01 (-0.8146355E+00)
number of electron 111.0000004 magnetization
augmentation part 3.4822879 magnetization
Broyden mixing:
rms(total) = 0.23908E+01 rms(broyden)= 0.23877E+01
rms(prec ) = 0.28856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
0.6012 0.4654 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4609.89996270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.63471251
PAW double counting = 5382.85733710 -5313.00521461
entropy T*S EENTRO = -0.31041238
eigenvalues EBANDS = -1309.41961838
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.16990297 eV
energy without entropy = -163.85949059 energy(sigma->0) = -164.06643218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1050067E+01 (-0.8072360E+00)
number of electron 111.0000033 magnetization
augmentation part 3.6851014 magnetization
Broyden mixing:
rms(total) = 0.19015E+01 rms(broyden)= 0.18973E+01
rms(prec ) = 0.23061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4684
0.9432 0.3911 0.3911 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4620.37868483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.39261465
PAW double counting = 5538.19723919 -5468.30642685
entropy T*S EENTRO = -0.07759626
eigenvalues EBANDS = -1301.02037104
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.21996967 eV
energy without entropy = -165.14237341 energy(sigma->0) = -165.19410425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2154718E+01 (-0.1421348E+01)
number of electron 111.0000027 magnetization
augmentation part 4.0666321 magnetization
Broyden mixing:
rms(total) = 0.19534E+01 rms(broyden)= 0.19518E+01
rms(prec ) = 0.24905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4371
1.0601 0.3935 0.3935 0.1825 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4621.95167886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.23167466
PAW double counting = 5826.30563466 -5756.26209784
entropy T*S EENTRO = -0.04070935
eigenvalues EBANDS = -1298.32133021
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.06525146 eV
energy without entropy = -163.02454211 energy(sigma->0) = -163.05168168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1837566E+01 (-0.8941562E+00)
number of electron 111.0000037 magnetization
augmentation part 4.0549384 magnetization
Broyden mixing:
rms(total) = 0.13081E+01 rms(broyden)= 0.13052E+01
rms(prec ) = 0.16411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4701
1.2824 0.4902 0.4902 0.2754 0.1597 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4633.08156349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.87554704
PAW double counting = 5937.42726977 -5867.41657615
entropy T*S EENTRO = -0.02642429
eigenvalues EBANDS = -1285.97919367
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.22768530 eV
energy without entropy = -161.20126101 energy(sigma->0) = -161.21887721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3118607E+01 (-0.1871740E+01)
number of electron 110.9999990 magnetization
augmentation part 2.7008401 magnetization
Broyden mixing:
rms(total) = 0.30252E+01 rms(broyden)= 0.30230E+01
rms(prec ) = 0.37922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4873
1.5752 0.5686 0.5686 0.3319 0.1312 0.1178 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4652.66938600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.91090268
PAW double counting = 6114.99367221 -6045.03623886
entropy T*S EENTRO = -0.02700884
eigenvalues EBANDS = -1270.49148879
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.34629213 eV
energy without entropy = -164.31928328 energy(sigma->0) = -164.33728918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2356515E+01 (-0.2325442E+00)
number of electron 111.0000031 magnetization
augmentation part 3.3599161 magnetization
Broyden mixing:
rms(total) = 0.17025E+01 rms(broyden)= 0.16999E+01
rms(prec ) = 0.22000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4774
1.7156 0.7390 0.4148 0.4148 0.1547 0.1547 0.1377 0.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4656.90401862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.42706319
PAW double counting = 6283.52303681 -6213.50074929
entropy T*S EENTRO = -0.22177353
eigenvalues EBANDS = -1264.28659104
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.98977700 eV
energy without entropy = -161.76800347 energy(sigma->0) = -161.91585249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1693231E+01 (-0.8994169E+00)
number of electron 111.0000025 magnetization
augmentation part 3.7238332 magnetization
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11604E+01
rms(prec ) = 0.14854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
2.1122 0.9660 0.4229 0.4229 0.2413 0.1606 0.1606 0.1129 0.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4657.73356776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.65420467
PAW double counting = 6365.88678179 -6295.78977267
entropy T*S EENTRO = -0.07691035
eigenvalues EBANDS = -1262.21053678
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.29654562 eV
energy without entropy = -160.21963527 energy(sigma->0) = -160.27090883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6673713E+00 (-0.3972557E+00)
number of electron 111.0000022 magnetization
augmentation part 3.2114851 magnetization
Broyden mixing:
rms(total) = 0.14708E+01 rms(broyden)= 0.14694E+01
rms(prec ) = 0.18828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5183
2.1479 1.1198 0.4451 0.3735 0.3735 0.2501 0.1368 0.1368 0.1075 0.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4665.75422846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.26535939
PAW double counting = 6512.05242115 -6441.87842873
entropy T*S EENTRO = -0.33107678
eigenvalues EBANDS = -1253.95647639
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.62917433 eV
energy without entropy = -159.29809755 energy(sigma->0) = -159.51881540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4980318E-01 (-0.3252065E+00)
number of electron 111.0000050 magnetization
augmentation part 3.7398560 magnetization
Broyden mixing:
rms(total) = 0.13649E+01 rms(broyden)= 0.13629E+01
rms(prec ) = 0.17393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4883
2.1664 1.1882 0.4523 0.3844 0.3844 0.2495 0.1371 0.1371 0.1169 0.0878
0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4663.84865619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.15947070
PAW double counting = 6529.27553002 -6459.07133529
entropy T*S EENTRO = 0.13617690
eigenvalues EBANDS = -1256.30341913
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.67897751 eV
energy without entropy = -159.81515441 energy(sigma->0) = -159.72436981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.5213347E+00 (-0.1493355E+00)
number of electron 111.0000034 magnetization
augmentation part 3.8258751 magnetization
Broyden mixing:
rms(total) = 0.89937E+00 rms(broyden)= 0.89864E+00
rms(prec ) = 0.11461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4743
2.2377 1.1920 0.4911 0.3745 0.3745 0.2680 0.1672 0.1464 0.1464 0.1119
0.0908 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4662.52875845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.11914372
PAW double counting = 6528.74164054 -6458.52003064
entropy T*S EENTRO = -0.10611614
eigenvalues EBANDS = -1256.83677729
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.15764278 eV
energy without entropy = -159.05152664 energy(sigma->0) = -159.12227073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6069022E-01 (-0.1531162E+00)
number of electron 111.0000021 magnetization
augmentation part 3.3681445 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.14273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4387
2.2378 1.1928 0.4935 0.3750 0.3750 0.2658 0.1706 0.1458 0.1458 0.1116
0.0908 0.0908 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4664.55294227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.21334307
PAW double counting = 6545.39895223 -6475.18115789
entropy T*S EENTRO = -0.38597290
eigenvalues EBANDS = -1254.56243028
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.09695255 eV
energy without entropy = -158.71097966 energy(sigma->0) = -158.96829492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1696751E-01 (-0.6893333E-03)
number of electron 111.0000022 magnetization
augmentation part 3.3955526 magnetization
Broyden mixing:
rms(total) = 0.10601E+01 rms(broyden)= 0.10601E+01
rms(prec ) = 0.12996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4279
2.2149 1.1999 0.4128 0.4128 0.2747 0.2747 0.2785 0.2785 0.1385 0.1385
0.1203 0.0859 0.0804 0.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4664.50667093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.20612482
PAW double counting = 6545.15380454 -6474.93521803
entropy T*S EENTRO = -0.38563993
eigenvalues EBANDS = -1254.58564100
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.07998505 eV
energy without entropy = -158.69434512 energy(sigma->0) = -158.95143840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2598632E-02 (-0.1733077E+00)
number of electron 111.0000034 magnetization
augmentation part 3.8335958 magnetization
Broyden mixing:
rms(total) = 0.86691E+00 rms(broyden)= 0.86548E+00
rms(prec ) = 0.11123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4706
2.1926 1.2038 0.6857 0.6857 0.4349 0.4187 0.4187 0.1809 0.1809 0.1425
0.1425 0.1216 0.0827 0.0838 0.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4663.08036590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.13159075
PAW double counting = 6536.19182527 -6465.95467810
entropy T*S EENTRO = -0.10973619
eigenvalues EBANDS = -1256.23447498
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08258368 eV
energy without entropy = -158.97284749 energy(sigma->0) = -159.04600495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9858268E-01 (-0.7335352E-01)
number of electron 111.0000015 magnetization
augmentation part 3.4508635 magnetization
Broyden mixing:
rms(total) = 0.70929E+00 rms(broyden)= 0.70741E+00
rms(prec ) = 0.84817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
2.1157 1.5586 0.8469 0.8469 0.5045 0.4315 0.4315 0.2063 0.2063 0.1423
0.1423 0.1271 0.1271 0.0826 0.0843 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4664.79584674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.14396505
PAW double counting = 6535.55919499 -6465.33076144
entropy T*S EENTRO = -0.48246249
eigenvalues EBANDS = -1254.05134585
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.98400100 eV
energy without entropy = -158.50153851 energy(sigma->0) = -158.82318017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2884544E+00 (-0.4110385E-01)
number of electron 111.0000005 magnetization
augmentation part 3.0140634 magnetization
Broyden mixing:
rms(total) = 0.19509E+01 rms(broyden)= 0.19501E+01
rms(prec ) = 0.24009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4808
1.9513 1.8574 0.8362 0.8362 0.4520 0.4520 0.3160 0.2346 0.2346 0.1756
0.1756 0.1405 0.1405 0.1208 0.0827 0.0838 0.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.22842776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.14754604
PAW double counting = 6537.23669544 -6466.99813230
entropy T*S EENTRO = -0.51071538
eigenvalues EBANDS = -1252.89267691
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.27245538 eV
energy without entropy = -158.76174000 energy(sigma->0) = -159.10221692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3281240E+00 (-0.2165348E+00)
number of electron 111.0000024 magnetization
augmentation part 3.7528039 magnetization
Broyden mixing:
rms(total) = 0.63002E+00 rms(broyden)= 0.62599E+00
rms(prec ) = 0.79595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4888
2.0708 1.9932 0.8820 0.5917 0.4921 0.4921 0.4193 0.4193 0.3058 0.1712
0.1712 0.1410 0.1410 0.1336 0.1238 0.0827 0.0839 0.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4663.48673996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.07421837
PAW double counting = 6527.45825916 -6457.18522329
entropy T*S EENTRO = -0.30599512
eigenvalues EBANDS = -1255.47210602
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.94433138 eV
energy without entropy = -158.63833625 energy(sigma->0) = -158.84233300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4916334E-01 (-0.5517632E-01)
number of electron 111.0000014 magnetization
augmentation part 3.5072305 magnetization
Broyden mixing:
rms(total) = 0.83455E+00 rms(broyden)= 0.83382E+00
rms(prec ) = 0.10155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4874
2.0571 2.0571 0.9719 0.6084 0.6084 0.4214 0.4214 0.4059 0.4059 0.1833
0.1727 0.1727 0.1393 0.1393 0.1244 0.1217 0.0827 0.0839 0.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4663.84375461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.04733244
PAW double counting = 6533.72752706 -6463.44590852
entropy T*S EENTRO = -0.49208724
eigenvalues EBANDS = -1254.95985933
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.99349471 eV
energy without entropy = -158.50140747 energy(sigma->0) = -158.82946563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4732056E-02 (-0.7357128E-01)
number of electron 111.0000028 magnetization
augmentation part 3.7873656 magnetization
Broyden mixing:
rms(total) = 0.66207E+00 rms(broyden)= 0.66021E+00
rms(prec ) = 0.83617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4773
1.9952 1.9952 0.9002 0.6299 0.6299 0.6314 0.4398 0.4398 0.2857 0.2857
0.2097 0.1614 0.1614 0.1406 0.1406 0.1290 0.1206 0.0827 0.0839 0.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4663.92300027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.00503533
PAW double counting = 6530.48218127 -6460.19871284
entropy T*S EENTRO = -0.26554082
eigenvalues EBANDS = -1255.07144493
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.99822677 eV
energy without entropy = -158.73268595 energy(sigma->0) = -158.90971316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1019457E-02 (-0.1113673E-01)
number of electron 111.0000028 magnetization
augmentation part 3.7593116 magnetization
Broyden mixing:
rms(total) = 0.56847E+00 rms(broyden)= 0.56816E+00
rms(prec ) = 0.69965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5227
2.2542 2.1537 1.2465 0.6838 0.6838 0.7711 0.4064 0.4064 0.4095 0.4095
0.2858 0.1713 0.1535 0.1535 0.1415 0.1415 0.1335 0.1203 0.0839 0.0839
0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4664.31238551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.00132853
PAW double counting = 6532.46291813 -6462.18055831
entropy T*S EENTRO = -0.28531636
eigenvalues EBANDS = -1254.65644927
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.99720731 eV
energy without entropy = -158.71189095 energy(sigma->0) = -158.90210186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4021937E-01 (-0.4944009E-01)
number of electron 111.0000023 magnetization
augmentation part 3.3361111 magnetization
Broyden mixing:
rms(total) = 0.83345E+00 rms(broyden)= 0.83206E+00
rms(prec ) = 0.10273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5441
2.4578 2.4578 1.2317 0.7590 0.7590 0.8162 0.4104 0.4104 0.4245 0.4245
0.2693 0.2693 0.1908 0.1523 0.1523 0.1411 0.1411 0.1322 0.1207 0.0839
0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.27911774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.06546355
PAW double counting = 6541.40510062 -6471.13047569
entropy T*S EENTRO = -0.53967280
eigenvalues EBANDS = -1252.53198010
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.03742668 eV
energy without entropy = -158.49775388 energy(sigma->0) = -158.85753574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.5285584E-01 (-0.5422020E-01)
number of electron 111.0000025 magnetization
augmentation part 3.7162625 magnetization
Broyden mixing:
rms(total) = 0.37879E+00 rms(broyden)= 0.37719E+00
rms(prec ) = 0.47908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
2.3810 2.3810 1.3725 0.9281 0.7741 0.7741 0.4722 0.3886 0.3886 0.4019
0.4019 0.2882 0.2440 0.1743 0.1532 0.1532 0.1411 0.1411 0.1327 0.1206
0.0839 0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4664.99859634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.00167022
PAW double counting = 6533.66237247 -6463.37443769
entropy T*S EENTRO = -0.33383924
eigenvalues EBANDS = -1253.91499575
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.98457084 eV
energy without entropy = -158.65073160 energy(sigma->0) = -158.87329109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2310981E-01 (-0.3733699E-01)
number of electron 111.0000029 magnetization
augmentation part 3.6879597 magnetization
Broyden mixing:
rms(total) = 0.38668E+00 rms(broyden)= 0.38621E+00
rms(prec ) = 0.48626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
2.5732 2.5732 1.5673 1.1626 0.7141 0.7141 0.5789 0.5789 0.4022 0.4022
0.3170 0.3170 0.3181 0.1760 0.1411 0.1411 0.1528 0.1528 0.1528 0.1336
0.1206 0.0839 0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4665.56369176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.01806242
PAW double counting = 6539.11710136 -6468.83127695
entropy T*S EENTRO = -0.38762954
eigenvalues EBANDS = -1253.33350167
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.00768065 eV
energy without entropy = -158.62005111 energy(sigma->0) = -158.87847080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1116470E-03 (-0.3612183E-02)
number of electron 111.0000030 magnetization
augmentation part 3.6918910 magnetization
Broyden mixing:
rms(total) = 0.30926E+00 rms(broyden)= 0.30920E+00
rms(prec ) = 0.38047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
3.1631 2.3660 1.2453 1.2453 0.8545 0.8545 0.6717 0.6717 0.4850 0.4044
0.4044 0.3458 0.3458 0.3058 0.1800 0.1779 0.1522 0.1522 0.1411 0.1411
0.1329 0.1206 0.0839 0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4665.52441245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.99505363
PAW double counting = 6535.48145623 -6465.19457314
entropy T*S EENTRO = -0.39321198
eigenvalues EBANDS = -1253.34536006
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.00779230 eV
energy without entropy = -158.61458031 energy(sigma->0) = -158.87672164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3083925E-01 (-0.1435904E-01)
number of electron 111.0000018 magnetization
augmentation part 3.4838830 magnetization
Broyden mixing:
rms(total) = 0.61309E+00 rms(broyden)= 0.61239E+00
rms(prec ) = 0.75149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5867
3.2762 2.3624 1.2853 1.2853 0.6830 0.6830 0.7799 0.7799 0.6170 0.4015
0.4015 0.3495 0.3495 0.3152 0.2351 0.1797 0.1797 0.1411 0.1411 0.1521
0.1521 0.1329 0.1206 0.0839 0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.35073123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.01861594
PAW double counting = 6537.37172245 -6467.09236243
entropy T*S EENTRO = -0.47666069
eigenvalues EBANDS = -1252.48247105
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.03863154 eV
energy without entropy = -158.56197085 energy(sigma->0) = -158.87974464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1039441E-03 (-0.5047893E-02)
number of electron 111.0000018 magnetization
augmentation part 3.4645484 magnetization
Broyden mixing:
rms(total) = 0.64237E+00 rms(broyden)= 0.64230E+00
rms(prec ) = 0.78530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
3.1585 2.4318 1.3873 1.2285 1.2285 0.6983 0.6983 0.7161 0.4726 0.4726
0.4019 0.4019 0.3876 0.3876 0.3221 0.3221 0.1788 0.1788 0.1522 0.1522
0.1411 0.1411 0.1329 0.1206 0.0839 0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.59385789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.02122900
PAW double counting = 6537.39379790 -6467.11329049
entropy T*S EENTRO = -0.47279709
eigenvalues EBANDS = -1252.24686450
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.03852760 eV
energy without entropy = -158.56573051 energy(sigma->0) = -158.88092857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3745040E-01 (-0.1265361E-01)
number of electron 111.0000026 magnetization
augmentation part 3.6249109 magnetization
Broyden mixing:
rms(total) = 0.55481E-01 rms(broyden)= 0.51822E-01
rms(prec ) = 0.65655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
3.4449 2.3818 1.3310 1.3310 1.0992 0.6870 0.6870 0.7160 0.7160 0.5027
0.4502 0.4502 0.4019 0.4019 0.3337 0.3337 0.3120 0.1787 0.1787 0.1522
0.1522 0.1411 0.1411 0.1329 0.1206 0.0839 0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.29665720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.00623999
PAW double counting = 6535.69289961 -6465.40640918
entropy T*S EENTRO = -0.41530761
eigenvalues EBANDS = -1252.55509830
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.00107720 eV
energy without entropy = -158.58576959 energy(sigma->0) = -158.86264133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2003292E-01 (-0.4520417E-03)
number of electron 111.0000026 magnetization
augmentation part 3.6583264 magnetization
Broyden mixing:
rms(total) = 0.12836E+00 rms(broyden)= 0.12816E+00
rms(prec ) = 0.15961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
3.6295 2.3874 1.5025 1.5025 1.4018 1.0057 0.6841 0.6841 0.7998 0.4924
0.4924 0.4035 0.4035 0.4201 0.4201 0.3294 0.3294 0.3185 0.1787 0.1787
0.1522 0.1522 0.1411 0.1411 0.1329 0.1206 0.0839 0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.29307751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.98781044
PAW double counting = 6535.13927754 -6464.85083293
entropy T*S EENTRO = -0.39357647
eigenvalues EBANDS = -1252.58396666
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.02111012 eV
energy without entropy = -158.62753364 energy(sigma->0) = -158.88991796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2656930E-03 (-0.1714889E-03)
number of electron 111.0000026 magnetization
augmentation part 3.6252267 magnetization
Broyden mixing:
rms(total) = 0.44067E-01 rms(broyden)= 0.43967E-01
rms(prec ) = 0.54751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
4.4671 2.6376 2.2235 1.4094 1.4094 1.0594 0.6927 0.6927 0.7541 0.6975
0.4894 0.4894 0.4043 0.4043 0.4220 0.4220 0.3277 0.3277 0.3137 0.1787
0.1787 0.1522 0.1522 0.1411 0.1411 0.1329 0.1206 0.0839 0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.50831638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.99379343
PAW double counting = 6535.41797106 -6465.13151050
entropy T*S EENTRO = -0.41556607
eigenvalues EBANDS = -1252.35047144
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.02084442 eV
energy without entropy = -158.60527835 energy(sigma->0) = -158.88232240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9005692E-02 (-0.9142006E-03)
number of electron 111.0000025 magnetization
augmentation part 3.5647075 magnetization
Broyden mixing:
rms(total) = 0.16549E+00 rms(broyden)= 0.16533E+00
rms(prec ) = 0.20416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
5.0707 2.6812 2.2311 1.4447 1.4447 1.0171 0.8766 0.8766 0.6912 0.6912
0.5026 0.5026 0.4796 0.4796 0.4042 0.4042 0.3292 0.3292 0.3499 0.3164
0.1787 0.1787 0.1522 0.1522 0.1411 0.1411 0.1329 0.1206 0.0839 0.0839
0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.85551766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.99885722
PAW double counting = 6535.90570639 -6465.62193819
entropy T*S EENTRO = -0.45235900
eigenvalues EBANDS = -1251.97785436
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.02985011 eV
energy without entropy = -158.57749112 energy(sigma->0) = -158.87906378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1554312E-02 (-0.9004305E-03)
number of electron 111.0000026 magnetization
augmentation part 3.6177626 magnetization
Broyden mixing:
rms(total) = 0.22164E-01 rms(broyden)= 0.21752E-01
rms(prec ) = 0.27653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
5.3895 2.8663 2.2641 1.4456 1.4456 1.0343 1.0343 0.9838 0.6917 0.6917
0.6079 0.5000 0.5000 0.4701 0.4701 0.4042 0.4042 0.3285 0.3285 0.3507
0.3161 0.1787 0.1787 0.1522 0.1522 0.1411 0.1411 0.1329 0.1206 0.0839
0.0839 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.75130682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.98892933
PAW double counting = 6535.48295747 -6465.19715790
entropy T*S EENTRO = -0.43128101
eigenvalues EBANDS = -1252.09369235
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.02829580 eV
energy without entropy = -158.59701479 energy(sigma->0) = -158.88453547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2401277E-02 (-0.1112599E-03)
number of electron 111.0000026 magnetization
augmentation part 3.6166309 magnetization
Broyden mixing:
rms(total) = 0.22842E-01 rms(broyden)= 0.22793E-01
rms(prec ) = 0.28255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
5.7046 2.8471 2.2094 1.4995 1.4995 1.2113 1.0157 1.0157 0.6925 0.6925
0.7155 0.5002 0.5002 0.4041 0.4041 0.4577 0.4577 0.4255 0.3278 0.3278
0.3331 0.3201 0.1787 0.1787 0.1522 0.1522 0.1411 0.1411 0.0839 0.0839
0.0827 0.1329 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.76908445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.98708587
PAW double counting = 6535.60627606 -6465.32047724
entropy T*S EENTRO = -0.43048126
eigenvalues EBANDS = -1252.07727155
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.03069708 eV
energy without entropy = -158.60021582 energy(sigma->0) = -158.88720333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4195888E-03 (-0.1780542E-04)
number of electron 111.0000026 magnetization
augmentation part 3.6265662 magnetization
Broyden mixing:
rms(total) = 0.40984E-01 rms(broyden)= 0.40951E-01
rms(prec ) = 0.50184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7882
6.1067 2.9577 2.3573 1.7409 1.4364 1.4364 1.0214 1.0214 0.6921 0.6921
0.7340 0.7340 0.5043 0.5043 0.4040 0.4040 0.4605 0.4605 0.3286 0.3286
0.3671 0.3400 0.3168 0.1787 0.1787 0.1522 0.1522 0.1411 0.1411 0.0839
0.0839 0.0827 0.1329 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.75950158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.98529915
PAW double counting = 6535.70917703 -6465.42307684
entropy T*S EENTRO = -0.42255299
eigenvalues EBANDS = -1252.09371692
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.03111667 eV
energy without entropy = -158.60856368 energy(sigma->0) = -158.89026567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4671334E-03 (-0.1250046E-04)
number of electron 111.0000027 magnetization
augmentation part 3.6245615 magnetization
Broyden mixing:
rms(total) = 0.36493E-01 rms(broyden)= 0.36491E-01
rms(prec ) = 0.44773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
6.3487 3.2737 2.3888 2.0602 1.4138 1.4138 1.0071 1.0071 0.6923 0.6923
0.7783 0.7783 0.7935 0.5011 0.5011 0.4040 0.4040 0.4531 0.4531 0.3790
0.3282 0.3282 0.3338 0.3182 0.1787 0.1787 0.1522 0.1522 0.1411 0.1411
0.0839 0.0839 0.0827 0.1329 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 662.49451347
-Hartree energ DENC = -4666.78419850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.98517079
PAW double counting = 6535.96749585 -6465.68119724
entropy T*S EENTRO = -0.42530643
eigenvalues EBANDS = -1252.06680376
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.03158380 eV
energy without entropy = -158.60627737 energy(sigma->0) = -158.88981499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------