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 20:23:52
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 0.287 0.073 0.878- 11 1.53 24 1.55
2 0.974 0.737 0.257- 23 1.54
3 0.545 0.792 0.963- 6 1.58
4 0.459 0.659 0.255- 8 1.59
5 0.157 0.868 0.060- 7 1.57
6 0.599 0.831 0.030- 3 1.58
7 0.113 0.841 0.977- 5 1.57
8 0.427 0.749 0.292- 16 0.98 4 1.59
9 0.510 0.540 0.927- 21 0.99
10 0.110 0.643 0.923- 15 0.96 27 0.99
11 0.214 0.052 0.898- 1 1.53
12 0.542 0.233 0.281- 19 1.00
13 0.006 0.315 0.193- 18 0.75
14 0.738 0.936 0.571-
15 0.136 0.694 0.941- 10 0.96
16 0.438 0.809 0.312- 8 0.98
17 0.385 0.716 0.638-
18 0.033 0.345 0.177- 13 0.75
19 0.569 0.275 0.244- 12 1.00
20 0.081 0.573 0.423- 40 1.17
21 0.508 0.576 0.982- 9 0.99
22 0.599 0.371 0.100- 28 0.76
23 0.898 0.753 0.247- 2 1.54
24 0.326 0.006 0.818- 1 1.55
25 0.592 0.686 0.624-
26 0.547 0.384 0.438-
27 0.074 0.644 0.968- 10 0.99
28 0.577 0.362 0.060- 22 0.76
29 0.794 0.615 0.575- 43 1.04
30 0.945 0.084 0.270-
31 0.964 0.077 0.046-
32 0.022 0.008 0.653- 38 1.17
33 0.817 0.430 0.052-
34 0.258 0.359 0.862-
35 0.750 0.939 0.203-
36 0.581 0.387 0.663-
37 0.294 0.949 0.599-
38 0.992 0.074 0.640- 32 1.17
39 0.825 0.505 0.668- 43 1.25
40 0.046 0.511 0.436- 20 1.17
41 0.409 0.938 0.541- 42 1.31
42 0.425 0.897 0.467- 41 1.31
43 0.801 0.554 0.607- 29 1.04 39 1.25
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)
0.287040010 0.072847420 0.877740760
0.974211730 0.737189210 0.257243480
0.545155740 0.792099260 0.963143730
0.458716300 0.658792680 0.255436690
0.157143150 0.867540650 0.059737550
0.598731260 0.830527070 0.029961760
0.113310110 0.840509450 0.977444170
0.426839030 0.748896520 0.291519520
0.509586760 0.539810360 0.926663660
0.110056860 0.643155640 0.923421630
0.213535740 0.051681990 0.898125790
0.541731280 0.233258290 0.280518070
0.005612200 0.315031020 0.193145780
0.737529030 0.936139370 0.571279790
0.135655340 0.694286720 0.940831440
0.438411260 0.808951400 0.312412400
0.385238520 0.715672220 0.638016340
0.032877020 0.344937780 0.176571100
0.569192010 0.275271280 0.243705020
0.080732900 0.572890840 0.422774330
0.508304270 0.575802410 0.982014220
0.599287740 0.370973980 0.100155550
0.898383160 0.752537730 0.247307990
0.325950800 0.006271740 0.818494250
0.592353730 0.685693050 0.624186690
0.547170200 0.383858660 0.438043120
0.073910520 0.644489530 0.968189420
0.576771660 0.361594430 0.060389410
0.794429510 0.615204560 0.574947000
0.945073200 0.084289690 0.270023050
0.963970570 0.077345290 0.046431760
0.022286010 0.008415710 0.652859810
0.816615180 0.429737940 0.051798420
0.257655480 0.359452790 0.862233610
0.750347380 0.939289820 0.203291380
0.581148300 0.386789910 0.662882570
0.293948720 0.948893510 0.599039920
0.992276900 0.073894250 0.640022700
0.824627850 0.505493040 0.667524470
0.046212850 0.511240450 0.436469870
0.408556610 0.938246420 0.540800560
0.425175810 0.896710220 0.467285060
0.801048140 0.554257100 0.607284370
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)
0.28704001 0.07284742 0.87774076
0.97421173 0.73718921 0.25724348
0.54515574 0.79209926 0.96314373
0.45871630 0.65879268 0.25543669
0.15714315 0.86754065 0.05973755
0.59873126 0.83052707 0.02996176
0.11331011 0.84050945 0.97744417
0.42683903 0.74889652 0.29151952
0.50958676 0.53981036 0.92666366
0.11005686 0.64315564 0.92342163
0.21353574 0.05168199 0.89812579
0.54173128 0.23325829 0.28051807
0.00561220 0.31503102 0.19314578
0.73752903 0.93613937 0.57127979
0.13565534 0.69428672 0.94083144
0.43841126 0.80895140 0.31241240
0.38523852 0.71567222 0.63801634
0.03287702 0.34493778 0.17657110
0.56919201 0.27527128 0.24370502
0.08073290 0.57289084 0.42277433
0.50830427 0.57580241 0.98201422
0.59928774 0.37097398 0.10015555
0.89838316 0.75253773 0.24730799
0.32595080 0.00627174 0.81849425
0.59235373 0.68569305 0.62418669
0.54717020 0.38385866 0.43804312
0.07391052 0.64448953 0.96818942
0.57677166 0.36159443 0.06038941
0.79442951 0.61520456 0.57494700
0.94507320 0.08428969 0.27002305
0.96397057 0.07734529 0.04643176
0.02228601 0.00841571 0.65285981
0.81661518 0.42973794 0.05179842
0.25765548 0.35945279 0.86223361
0.75034738 0.93928982 0.20329138
0.58114830 0.38678991 0.66288257
0.29394872 0.94889351 0.59903992
0.99227690 0.07389425 0.64002270
0.82462785 0.50549304 0.66752447
0.04621285 0.51124045 0.43646987
0.40855661 0.93824642 0.54080056
0.42517581 0.89671022 0.46728506
0.80104814 0.55425710 0.60728437
position of ions in cartesian coordinates (Angst):
5.74080020 1.09271130 13.16611140
19.48423460 11.05783815 3.85865220
10.90311480 11.88148890 14.44715595
9.17432600 9.88189020 3.83155035
3.14286300 13.01310975 0.89606325
11.97462520 12.45790605 0.44942640
2.26620220 12.60764175 14.66166255
8.53678060 11.23344780 4.37279280
10.19173520 8.09715540 13.89995490
2.20113720 9.64733460 13.85132445
4.27071480 0.77522985 13.47188685
10.83462560 3.49887435 4.20777105
0.11224400 4.72546530 2.89718670
14.75058060 14.04209055 8.56919685
2.71310680 10.41430080 14.11247160
8.76822520 12.13427100 4.68618600
7.70477040 10.73508330 9.57024510
0.65754040 5.17406670 2.64856650
11.38384020 4.12906920 3.65557530
1.61465800 8.59336260 6.34161495
10.16608540 8.63703615 14.73021330
11.98575480 5.56460970 1.50233325
17.96766320 11.28806595 3.70961985
6.51901600 0.09407610 12.27741375
11.84707460 10.28539575 9.36280035
10.94340400 5.75787990 6.57064680
1.47821040 9.66734295 14.52284130
11.53543320 5.42391645 0.90584115
15.88859020 9.22806840 8.62420500
18.90146400 1.26434535 4.05034575
19.27941140 1.16017935 0.69647640
0.44572020 0.12623565 9.79289715
16.33230360 6.44606910 0.77697630
5.15310960 5.39179185 12.93350415
15.00694760 14.08934730 3.04937070
11.62296600 5.80184865 9.94323855
5.87897440 14.23340265 8.98559880
19.84553800 1.10841375 9.60034050
16.49255700 7.58239560 10.01286705
0.92425700 7.66860675 6.54704805
8.17113220 14.07369630 8.11200840
8.50351620 13.45065330 7.00927590
16.02096280 8.31385650 9.10926555
--------------------------------------------------------------------------------------------------------
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 222018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4014. 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 1143 (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) : 0.7351972E+03 (-0.2564695E+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 = 193.68756829
-Hartree energ DENC = -3959.31604439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.69042734
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.04052747
eigenvalues EBANDS = -575.04029927
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.19720153 eV
energy without entropy = 735.23772900 energy(sigma->0) = 735.21071069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6198066E+03 (-0.5978694E+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 = 193.68756829
-Hartree energ DENC = -3959.31604439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.69042734
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.01301851
eigenvalues EBANDS = -1194.87442958
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.39058019 eV
energy without entropy = 115.40359870 energy(sigma->0) = 115.39491969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2637270E+03 (-0.2364239E+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 = 193.68756829
-Hartree energ DENC = -3959.31604439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.69042734
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.11337285
eigenvalues EBANDS = -1458.50108702
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.33643160 eV
energy without entropy = -148.22305875 energy(sigma->0) = -148.29864065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2680932E+02 (-0.2640580E+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 = 193.68756829
-Hartree energ DENC = -3959.31604439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.69042734
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.15026616
eigenvalues EBANDS = -1485.27351304
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.14575093 eV
energy without entropy = -174.99548477 energy(sigma->0) = -175.09566221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4627351E+00 (-0.4597182E+00)
number of electron 111.0000017 magnetization
augmentation part 5.2026812 magnetization
Broyden mixing:
rms(total) = 0.31268E+01 rms(broyden)= 0.31243E+01
rms(prec ) = 0.35649E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -3959.31604439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.69042734
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.14845845
eigenvalues EBANDS = -1485.73805585
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.60848602 eV
energy without entropy = -175.46002757 energy(sigma->0) = -175.55899987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.6527361E+01 (-0.1458911E+02)
number of electron 110.9999991 magnetization
augmentation part 2.4706522 magnetization
Broyden mixing:
rms(total) = 0.45406E+01 rms(broyden)= 0.45353E+01
rms(prec ) = 0.56221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3758
0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4215.82000722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.17936170
PAW double counting = 4959.30992596 -4890.26439378
entropy T*S EENTRO = -0.08465925
eigenvalues EBANDS = -1234.56766227
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.08112455 eV
energy without entropy = -168.99646530 energy(sigma->0) = -169.05290480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1394293E+02 (-0.4469756E+01)
number of electron 111.0000006 magnetization
augmentation part 3.9241588 magnetization
Broyden mixing:
rms(total) = 0.23840E+01 rms(broyden)= 0.23765E+01
rms(prec ) = 0.30617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4790
0.7114 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4153.17313451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.48458986
PAW double counting = 5185.95433224 -5116.14579426
entropy T*S EENTRO = -0.07544949
eigenvalues EBANDS = -1282.34905137
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.13819723 eV
energy without entropy = -155.06274774 energy(sigma->0) = -155.11304740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4085795E+01 (-0.1395708E+01)
number of electron 111.0000022 magnetization
augmentation part 3.9276996 magnetization
Broyden mixing:
rms(total) = 0.21892E+01 rms(broyden)= 0.21877E+01
rms(prec ) = 0.27233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4815
0.9451 0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4174.57916094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.32358482
PAW double counting = 5606.91781390 -5537.05818858
entropy T*S EENTRO = 0.04887373
eigenvalues EBANDS = -1257.87163501
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.05240177 eV
energy without entropy = -151.10127550 energy(sigma->0) = -151.06869301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.7485448E+01 (-0.9732643E+00)
number of electron 111.0000009 magnetization
augmentation part 3.8577586 magnetization
Broyden mixing:
rms(total) = 0.17505E+01 rms(broyden)= 0.17495E+01
rms(prec ) = 0.22595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5026
1.0906 0.3731 0.3731 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4186.92680305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.39584034
PAW double counting = 5926.50130103 -5856.57567752
entropy T*S EENTRO = -0.03364815
eigenvalues EBANDS = -1239.09427685
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.56695389 eV
energy without entropy = -143.53330574 energy(sigma->0) = -143.55573784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6658091E+00 (-0.1222266E+01)
number of electron 111.0000015 magnetization
augmentation part 3.7716041 magnetization
Broyden mixing:
rms(total) = 0.19842E+01 rms(broyden)= 0.19832E+01
rms(prec ) = 0.26393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4690
1.1194 0.5559 0.3590 0.1899 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4202.19343584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93129268
PAW double counting = 6155.51915459 -6085.63618959
entropy T*S EENTRO = 0.08079371
eigenvalues EBANDS = -1223.76907069
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90114483 eV
energy without entropy = -142.98193854 energy(sigma->0) = -142.92807606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1242154E+01 (-0.9979912E+00)
number of electron 111.0000019 magnetization
augmentation part 3.9687209 magnetization
Broyden mixing:
rms(total) = 0.15620E+01 rms(broyden)= 0.15602E+01
rms(prec ) = 0.19836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4627
1.2825 0.6813 0.3135 0.2415 0.1517 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4200.68249730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.04007690
PAW double counting = 6227.40942067 -6157.49213831
entropy T*S EENTRO = -0.15926449
eigenvalues EBANDS = -1223.94089812
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.65899034 eV
energy without entropy = -141.49972585 energy(sigma->0) = -141.60590217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.9377539E+00 (-0.9983787E+00)
number of electron 111.0000011 magnetization
augmentation part 3.4043505 magnetization
Broyden mixing:
rms(total) = 0.16982E+01 rms(broyden)= 0.16958E+01
rms(prec ) = 0.21062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4502
1.4358 0.7248 0.3085 0.3085 0.1587 0.1368 0.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4215.65347359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.67114898
PAW double counting = 6388.41055335 -6318.54347118
entropy T*S EENTRO = 0.02084742
eigenvalues EBANDS = -1208.79315176
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.72123647 eV
energy without entropy = -140.74208389 energy(sigma->0) = -140.72818561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1815223E+01 (-0.2769524E+01)
number of electron 110.9999983 magnetization
augmentation part 3.2152919 magnetization
Broyden mixing:
rms(total) = 0.26423E+01 rms(broyden)= 0.26369E+01
rms(prec ) = 0.32612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
1.7226 0.7964 0.3648 0.3648 0.1655 0.1289 0.1008 0.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4221.37464613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99914723
PAW double counting = 6524.91489044 -6454.97317650
entropy T*S EENTRO = -0.25309077
eigenvalues EBANDS = -1205.01589381
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.53645923 eV
energy without entropy = -142.28336846 energy(sigma->0) = -142.45209564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3104740E+01 (-0.5789520E+00)
number of electron 111.0000016 magnetization
augmentation part 3.4116038 magnetization
Broyden mixing:
rms(total) = 0.19022E+01 rms(broyden)= 0.18991E+01
rms(prec ) = 0.24904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4482
1.8237 0.8562 0.3882 0.3882 0.1588 0.1588 0.0923 0.0923 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.95601088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45914613
PAW double counting = 6689.74574348 -6619.70741601
entropy T*S EENTRO = -0.36283475
eigenvalues EBANDS = -1196.77665756
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.43171927 eV
energy without entropy = -139.06888452 energy(sigma->0) = -139.31077435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3277538E+00 (-0.1050342E+01)
number of electron 111.0000007 magnetization
augmentation part 3.4120717 magnetization
Broyden mixing:
rms(total) = 0.20069E+01 rms(broyden)= 0.20018E+01
rms(prec ) = 0.24968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4313
1.8618 0.9092 0.4134 0.4134 0.1861 0.1861 0.1241 0.1021 0.0587 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.57350693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.51405020
PAW double counting = 6737.56103844 -6667.47267276
entropy T*S EENTRO = -0.21094052
eigenvalues EBANDS = -1197.08824416
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.10396543 eV
energy without entropy = -138.89302491 energy(sigma->0) = -139.03365192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2353310E+00 (-0.1150091E+01)
number of electron 111.0000008 magnetization
augmentation part 3.6300275 magnetization
Broyden mixing:
rms(total) = 0.11094E+01 rms(broyden)= 0.11046E+01
rms(prec ) = 0.14461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4333
1.9222 0.9397 0.4514 0.4514 0.3678 0.1814 0.1282 0.1282 0.0723 0.0618
0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.31949044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.50972187
PAW double counting = 6753.75880540 -6683.64142251
entropy T*S EENTRO = 0.03616168
eigenvalues EBANDS = -1197.37872075
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.86863444 eV
energy without entropy = -138.90479612 energy(sigma->0) = -138.88068833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2788285E+00 (-0.1863051E+00)
number of electron 111.0000017 magnetization
augmentation part 3.6975151 magnetization
Broyden mixing:
rms(total) = 0.97914E+00 rms(broyden)= 0.97829E+00
rms(prec ) = 0.12932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
2.1007 1.0909 0.6366 0.4132 0.4132 0.1749 0.1749 0.1234 0.1055 0.0669
0.0629 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.52974790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43809578
PAW double counting = 6781.83456360 -6711.68657307
entropy T*S EENTRO = -0.15959982
eigenvalues EBANDS = -1196.65285485
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.58980595 eV
energy without entropy = -138.43020613 energy(sigma->0) = -138.53660601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3557587E+00 (-0.4222019E+00)
number of electron 110.9999997 magnetization
augmentation part 3.0982752 magnetization
Broyden mixing:
rms(total) = 0.23274E+01 rms(broyden)= 0.23228E+01
rms(prec ) = 0.29175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4339
2.1711 1.1366 0.6550 0.4152 0.4152 0.1886 0.1886 0.1130 0.1130 0.0736
0.0631 0.0631 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.94182354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48931258
PAW double counting = 6824.13036226 -6753.93263080
entropy T*S EENTRO = -0.38383623
eigenvalues EBANDS = -1196.47325926
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.94556469 eV
energy without entropy = -138.56172845 energy(sigma->0) = -138.81761928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1073889E+01 (-0.2781602E+00)
number of electron 111.0000009 magnetization
augmentation part 3.5520559 magnetization
Broyden mixing:
rms(total) = 0.63888E+00 rms(broyden)= 0.63118E+00
rms(prec ) = 0.80957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4137
2.1867 1.1758 0.6523 0.4088 0.4088 0.1950 0.1950 0.1100 0.1100 0.0873
0.0721 0.0721 0.0657 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4227.22960209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.56859404
PAW double counting = 6852.05559287 -6781.82192047
entropy T*S EENTRO = -0.45383213
eigenvalues EBANDS = -1195.15681818
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.87167565 eV
energy without entropy = -137.41784352 energy(sigma->0) = -137.72039827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1266832E+00 (-0.1091861E+00)
number of electron 111.0000008 magnetization
augmentation part 3.4426507 magnetization
Broyden mixing:
rms(total) = 0.65226E+00 rms(broyden)= 0.65183E+00
rms(prec ) = 0.81380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4033
2.1846 1.2380 0.6363 0.4049 0.4049 0.2204 0.2204 0.1518 0.1518 0.1082
0.0845 0.0659 0.0659 0.0647 0.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4227.48539445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.42832859
PAW double counting = 6857.75018587 -6787.51445602
entropy T*S EENTRO = -0.47610605
eigenvalues EBANDS = -1194.86722712
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.99835887 eV
energy without entropy = -137.52225282 energy(sigma->0) = -137.83965686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1879331E-02 (-0.8771481E-01)
number of electron 111.0000003 magnetization
augmentation part 3.4427642 magnetization
Broyden mixing:
rms(total) = 0.76883E+00 rms(broyden)= 0.76842E+00
rms(prec ) = 0.96565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
2.1635 1.2583 0.5443 0.3782 0.3782 0.4102 0.3693 0.1819 0.1462 0.1107
0.1107 0.0749 0.0658 0.0658 0.0574 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.32485232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.32882078
PAW double counting = 6852.82981368 -6782.58575273
entropy T*S EENTRO = -0.49621382
eigenvalues EBANDS = -1195.91460545
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.99647954 eV
energy without entropy = -137.50026573 energy(sigma->0) = -137.83107494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2438559E-01 (-0.1068841E+00)
number of electron 111.0000018 magnetization
augmentation part 3.7300262 magnetization
Broyden mixing:
rms(total) = 0.63088E+00 rms(broyden)= 0.62823E+00
rms(prec ) = 0.79420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3977
2.2121 1.2359 0.6284 0.4453 0.4453 0.4098 0.4098 0.1808 0.1744 0.1176
0.1176 0.0772 0.0668 0.0668 0.0680 0.0561 0.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.74183410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27257869
PAW double counting = 6848.17517043 -6777.92291412
entropy T*S EENTRO = -0.34476927
eigenvalues EBANDS = -1196.57663589
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.97209395 eV
energy without entropy = -137.62732468 energy(sigma->0) = -137.85717086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3629113E-01 (-0.6527492E-01)
number of electron 111.0000012 magnetization
augmentation part 3.5746114 magnetization
Broyden mixing:
rms(total) = 0.39681E+00 rms(broyden)= 0.39633E+00
rms(prec ) = 0.53183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4147
2.2183 1.1829 0.7254 0.6753 0.6753 0.4250 0.4250 0.2198 0.1906 0.1370
0.1095 0.1095 0.0753 0.0661 0.0661 0.0602 0.0489 0.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.73229690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.28930335
PAW double counting = 6857.97467683 -6787.72068944
entropy T*S EENTRO = -0.49882671
eigenvalues EBANDS = -1195.41428026
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.93580282 eV
energy without entropy = -137.43697611 energy(sigma->0) = -137.76952725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5296346E-01 (-0.6231758E-01)
number of electron 111.0000011 magnetization
augmentation part 3.6534772 magnetization
Broyden mixing:
rms(total) = 0.53983E+00 rms(broyden)= 0.53945E+00
rms(prec ) = 0.68594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
2.2189 1.1192 1.1192 0.6844 0.6844 0.4076 0.4076 0.2376 0.1878 0.1375
0.1109 0.1109 0.0660 0.0660 0.0731 0.0731 0.0611 0.0488 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.86738895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.20096933
PAW double counting = 6858.41964390 -6788.15406106
entropy T*S EENTRO = -0.45652143
eigenvalues EBANDS = -1196.29771838
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.98876628 eV
energy without entropy = -137.53224485 energy(sigma->0) = -137.83659247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4053714E-01 (-0.5430939E-01)
number of electron 111.0000005 magnetization
augmentation part 3.4547296 magnetization
Broyden mixing:
rms(total) = 0.56717E+00 rms(broyden)= 0.56586E+00
rms(prec ) = 0.70416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4058
2.1805 1.2104 1.2104 0.6794 0.6794 0.4046 0.4046 0.2520 0.1817 0.1301
0.1301 0.1128 0.1128 0.0785 0.0659 0.0659 0.0631 0.0555 0.0488 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.30217319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19174222
PAW double counting = 6861.82883528 -6791.56997033
entropy T*S EENTRO = -0.49572804
eigenvalues EBANDS = -1195.76724539
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.94822915 eV
energy without entropy = -137.45250111 energy(sigma->0) = -137.78298647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1313585E-01 (-0.2605621E-01)
number of electron 111.0000009 magnetization
augmentation part 3.6297146 magnetization
Broyden mixing:
rms(total) = 0.34259E+00 rms(broyden)= 0.34183E+00
rms(prec ) = 0.44525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
2.1544 1.5893 1.3082 0.7945 0.4790 0.4790 0.4200 0.4200 0.2005 0.2005
0.1554 0.1196 0.1113 0.1113 0.0766 0.0661 0.0661 0.0623 0.0555 0.0487
0.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.56203372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.12887780
PAW double counting = 6856.38428361 -6786.12691061
entropy T*S EENTRO = -0.43579306
eigenvalues EBANDS = -1196.48982763
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.93509330 eV
energy without entropy = -137.49930024 energy(sigma->0) = -137.78982894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4881247E-01 (-0.3249055E-01)
number of electron 111.0000007 magnetization
augmentation part 3.5090955 magnetization
Broyden mixing:
rms(total) = 0.55563E+00 rms(broyden)= 0.55348E+00
rms(prec ) = 0.68867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4168
2.2662 1.3070 1.3070 0.7552 0.6184 0.6184 0.4151 0.4151 0.2364 0.1858
0.1858 0.1354 0.1113 0.1113 0.0781 0.0756 0.0660 0.0660 0.0617 0.0555
0.0488 0.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.54318928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09497461
PAW double counting = 6859.49884260 -6789.23834100
entropy T*S EENTRO = -0.51213539
eigenvalues EBANDS = -1196.45036761
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.98390577 eV
energy without entropy = -137.47177038 energy(sigma->0) = -137.81319397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.5046116E-01 (-0.6151930E-02)
number of electron 111.0000012 magnetization
augmentation part 3.6068409 magnetization
Broyden mixing:
rms(total) = 0.45801E+00 rms(broyden)= 0.45757E+00
rms(prec ) = 0.55798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4080
2.2944 1.2183 1.2183 0.9594 0.5983 0.5983 0.4202 0.4202 0.2614 0.2078
0.2001 0.1404 0.1099 0.1099 0.1004 0.1004 0.0771 0.0661 0.0661 0.0620
0.0554 0.0487 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.51674161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.11480747
PAW double counting = 6861.55656183 -6791.29315387
entropy T*S EENTRO = -0.48741343
eigenvalues EBANDS = -1196.47381531
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.93344461 eV
energy without entropy = -137.44603118 energy(sigma->0) = -137.77097347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2821817E-02 (-0.7019645E-02)
number of electron 111.0000009 magnetization
augmentation part 3.5359171 magnetization
Broyden mixing:
rms(total) = 0.45703E+00 rms(broyden)= 0.45682E+00
rms(prec ) = 0.56699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4114
2.2496 1.2375 1.2375 1.2003 0.5873 0.5146 0.5146 0.4085 0.4085 0.2323
0.1902 0.1495 0.1206 0.1206 0.1071 0.1071 0.0768 0.0660 0.0660 0.0622
0.0610 0.0555 0.0488 0.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.53256940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.11231550
PAW double counting = 6863.01600634 -6792.75300121
entropy T*S EENTRO = -0.53724290
eigenvalues EBANDS = -1196.40808505
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.93626643 eV
energy without entropy = -137.39902353 energy(sigma->0) = -137.75718546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.8818621E-02 (-0.2563224E-01)
number of electron 111.0000005 magnetization
augmentation part 3.4964821 magnetization
Broyden mixing:
rms(total) = 0.35539E+00 rms(broyden)= 0.35348E+00
rms(prec ) = 0.43577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4200
2.3202 1.4833 1.4833 0.7269 0.7269 0.6310 0.6310 0.4079 0.4079 0.2282
0.1917 0.1640 0.1640 0.1314 0.1110 0.1110 0.0890 0.0769 0.0660 0.0660
0.0659 0.0617 0.0555 0.0487 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.52859071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.10122632
PAW double counting = 6861.98944256 -6791.72784133
entropy T*S EENTRO = -0.53489020
eigenvalues EBANDS = -1196.39310475
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.92744781 eV
energy without entropy = -137.39255760 energy(sigma->0) = -137.74915107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6587146E-01 (-0.1400876E-01)
number of electron 111.0000001 magnetization
augmentation part 3.3630862 magnetization
Broyden mixing:
rms(total) = 0.74707E+00 rms(broyden)= 0.74646E+00
rms(prec ) = 0.91424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4405
1.9174 1.9174 1.5231 0.9527 0.9527 0.8324 0.4299 0.4299 0.3897 0.3897
0.2304 0.2304 0.1858 0.1481 0.1133 0.1133 0.1151 0.0932 0.0770 0.0660
0.0660 0.0637 0.0616 0.0555 0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4226.43979847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08718733
PAW double counting = 6868.68893163 -6798.43246590
entropy T*S EENTRO = -0.62109671
eigenvalues EBANDS = -1195.44238745
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.99331927 eV
energy without entropy = -137.37222256 energy(sigma->0) = -137.78628703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4247942E-01 (-0.6961543E-01)
number of electron 111.0000015 magnetization
augmentation part 3.6690072 magnetization
Broyden mixing:
rms(total) = 0.44633E+00 rms(broyden)= 0.44182E+00
rms(prec ) = 0.55112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4538
2.0885 2.0885 1.8468 1.1566 0.7325 0.7325 0.4699 0.4699 0.4065 0.4065
0.2492 0.2035 0.1950 0.1443 0.1295 0.1295 0.1110 0.1110 0.0928 0.0770
0.0660 0.0660 0.0632 0.0615 0.0555 0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.38075174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.05905307
PAW double counting = 6863.27540238 -6793.00813628
entropy T*S EENTRO = -0.45100226
eigenvalues EBANDS = -1196.61171533
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.95083985 eV
energy without entropy = -137.49983759 energy(sigma->0) = -137.80050576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.7978675E-01 (-0.2331269E-02)
number of electron 111.0000016 magnetization
augmentation part 3.7181000 magnetization
Broyden mixing:
rms(total) = 0.57884E+00 rms(broyden)= 0.57844E+00
rms(prec ) = 0.71860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4723
2.3597 2.3597 2.0659 1.1647 0.6514 0.6084 0.6084 0.5249 0.4067 0.4067
0.3056 0.2010 0.2010 0.1784 0.1520 0.1210 0.1119 0.1119 0.1024 0.0930
0.0770 0.0660 0.0660 0.0634 0.0615 0.0555 0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4224.98337773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01245398
PAW double counting = 6861.66469687 -6791.39612642
entropy T*S EENTRO = -0.37797728
eigenvalues EBANDS = -1197.11660632
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.03062660 eV
energy without entropy = -137.65264932 energy(sigma->0) = -137.90463417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6220774E-01 (-0.4508510E-02)
number of electron 111.0000014 magnetization
augmentation part 3.6794419 magnetization
Broyden mixing:
rms(total) = 0.40843E+00 rms(broyden)= 0.40833E+00
rms(prec ) = 0.50560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4591
2.3066 2.3066 2.0198 1.0914 0.6260 0.6260 0.6192 0.6192 0.4043 0.4043
0.2541 0.2363 0.2363 0.2037 0.1867 0.1499 0.1195 0.1125 0.1125 0.0965
0.0926 0.0770 0.0660 0.0660 0.0634 0.0615 0.0555 0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.03454227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02695886
PAW double counting = 6864.46580857 -6794.20033842
entropy T*S EENTRO = -0.40242072
eigenvalues EBANDS = -1196.99019520
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.96841886 eV
energy without entropy = -137.56599814 energy(sigma->0) = -137.83427862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5757766E-02 (-0.1860226E-02)
number of electron 111.0000013 magnetization
augmentation part 3.6434540 magnetization
Broyden mixing:
rms(total) = 0.29764E+00 rms(broyden)= 0.29745E+00
rms(prec ) = 0.36114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4843
2.5576 2.5182 1.9014 1.0296 0.8686 0.8686 0.6054 0.6054 0.4125 0.4125
0.3898 0.3898 0.2194 0.2194 0.1851 0.1751 0.1488 0.1211 0.1122 0.1122
0.0950 0.0929 0.0770 0.0660 0.0660 0.0634 0.0615 0.0555 0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.19844389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02134923
PAW double counting = 6866.91407123 -6796.64862962
entropy T*S EENTRO = -0.46332644
eigenvalues EBANDS = -1196.75399191
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.96266110 eV
energy without entropy = -137.49933465 energy(sigma->0) = -137.80821895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1372214E-01 (-0.2437237E-02)
number of electron 111.0000008 magnetization
augmentation part 3.5398418 magnetization
Broyden mixing:
rms(total) = 0.15973E+00 rms(broyden)= 0.15784E+00
rms(prec ) = 0.19868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4993
3.4726 2.4451 1.6487 0.9358 0.8212 0.8212 0.7533 0.7533 0.4150 0.4150
0.3959 0.3959 0.2562 0.2098 0.2098 0.1794 0.1794 0.1484 0.1210 0.1122
0.1122 0.0951 0.0929 0.0770 0.0660 0.0660 0.0634 0.0615 0.0555 0.0487
0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.46231269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01530432
PAW double counting = 6870.77787969 -6800.51533291
entropy T*S EENTRO = -0.54323153
eigenvalues EBANDS = -1196.41500042
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.97638323 eV
energy without entropy = -137.43315170 energy(sigma->0) = -137.79530606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1543147E-01 (-0.4364679E-02)
number of electron 111.0000010 magnetization
augmentation part 3.5792853 magnetization
Broyden mixing:
rms(total) = 0.88537E-01 rms(broyden)= 0.87895E-01
rms(prec ) = 0.11102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5299
4.0397 2.4155 1.5546 1.5546 0.8284 0.8284 0.6974 0.6974 0.5686 0.4145
0.4145 0.4056 0.4056 0.2188 0.2188 0.1909 0.1800 0.1561 0.1466 0.1215
0.1122 0.1122 0.0950 0.0929 0.0770 0.0660 0.0660 0.0634 0.0615 0.0555
0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.41807872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99445069
PAW double counting = 6869.65098143 -6799.38765998
entropy T*S EENTRO = -0.51554661
eigenvalues EBANDS = -1196.48227182
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.99181470 eV
energy without entropy = -137.47626810 energy(sigma->0) = -137.81996583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.5867734E-02 (-0.7233739E-03)
number of electron 111.0000010 magnetization
augmentation part 3.5681885 magnetization
Broyden mixing:
rms(total) = 0.28447E-01 rms(broyden)= 0.28326E-01
rms(prec ) = 0.37143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5567
4.2481 2.5912 1.7350 1.7350 0.8096 0.8096 0.7746 0.6707 0.6707 0.5762
0.4144 0.4144 0.3930 0.3930 0.2183 0.2183 0.1915 0.1793 0.1598 0.1469
0.1214 0.1122 0.1122 0.0950 0.0929 0.0770 0.0660 0.0660 0.0634 0.0615
0.0555 0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.37642763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98500771
PAW double counting = 6870.65806853 -6800.39197276
entropy T*S EENTRO = -0.52548723
eigenvalues EBANDS = -1196.51318136
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.99768244 eV
energy without entropy = -137.47219520 energy(sigma->0) = -137.82252003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5938716E-02 (-0.1721669E-03)
number of electron 111.0000010 magnetization
augmentation part 3.5744022 magnetization
Broyden mixing:
rms(total) = 0.40059E-01 rms(broyden)= 0.40021E-01
rms(prec ) = 0.49504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5923
4.6810 2.8390 2.0197 1.5437 0.9744 0.9744 0.9114 0.6875 0.6875 0.6363
0.4148 0.4148 0.4082 0.4082 0.4000 0.2183 0.2183 0.1916 0.1798 0.1593
0.1469 0.1214 0.1122 0.1122 0.0950 0.0929 0.0770 0.0660 0.0660 0.0634
0.0615 0.0555 0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.28271192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97711318
PAW double counting = 6870.84966207 -6800.58184594
entropy T*S EENTRO = -0.52241499
eigenvalues EBANDS = -1196.60973385
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.00362115 eV
energy without entropy = -137.48120616 energy(sigma->0) = -137.82948282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3017589E-02 (-0.1350737E-03)
number of electron 111.0000009 magnetization
augmentation part 3.5588750 magnetization
Broyden mixing:
rms(total) = 0.38928E-01 rms(broyden)= 0.38788E-01
rms(prec ) = 0.47297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
5.4018 2.8897 2.2110 1.6006 1.3612 0.8336 0.7142 0.7142 0.7286 0.7286
0.6430 0.4147 0.4147 0.4039 0.4039 0.3584 0.2184 0.2184 0.1915 0.1797
0.1593 0.1469 0.1214 0.1122 0.1122 0.0950 0.0929 0.0770 0.0660 0.0660
0.0634 0.0615 0.0555 0.0487 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 193.68756829
-Hartree energ DENC = -4225.28446957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97409058
PAW double counting = 6871.18881546 -6800.92107816
entropy T*S EENTRO = -0.53108151
eigenvalues EBANDS = -1196.59922584
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.00663874 eV
energy without entropy = -137.47555723 energy(sigma->0) = -137.82961157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------