vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.17 00:12:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 95
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 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE 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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.368 0.493 0.488- 3 1.61 2 1.63 4 1.64 5 1.72
2 0.359 0.565 0.408- 6 1.43 1 1.63
3 0.446 0.498 0.512- 7 1.43 1 1.61
4 0.341 0.393 0.464- 8 1.44 1 1.64
5 0.319 0.519 0.578- 9 1.31 1 1.72
6 0.297 0.583 0.364- 12 1.10 10 1.10 11 1.10 2 1.43
7 0.477 0.454 0.586- 14 1.10 15 1.10 13 1.10 3 1.43
8 0.369 0.341 0.392- 16 1.10 18 1.10 17 1.10 4 1.44
9 0.319 0.598 0.616- 20 1.10 21 1.14 5 1.31
10 0.277 0.523 0.330- 6 1.10
11 0.259 0.608 0.411- 6 1.10
12 0.306 0.635 0.313- 6 1.10
13 0.458 0.386 0.595- 7 1.10
14 0.532 0.451 0.573- 7 1.10
15 0.469 0.492 0.648- 7 1.10
16 0.343 0.276 0.391- 8 1.10
17 0.362 0.374 0.327- 8 1.10
18 0.423 0.329 0.402- 8 1.10
19 0.406 0.648 0.646-
20 0.321 0.659 0.575- 9 1.10
21 0.280 0.601 0.671- 9 1.14
22 0.563 0.759 0.572-
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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)
0.367997450 0.492915100 0.487570970
0.358782860 0.565236180 0.407653960
0.446432020 0.498171930 0.511618270
0.340884760 0.392842890 0.463651790
0.318599450 0.519403550 0.577803620
0.296906790 0.583268130 0.363863530
0.477439760 0.454304930 0.585763410
0.368909160 0.340869820 0.392329910
0.318845710 0.598085720 0.616028730
0.276976160 0.523443700 0.330399250
0.258882750 0.607830460 0.411289760
0.305852510 0.635047690 0.313486180
0.458400450 0.385882080 0.594801360
0.531503770 0.451066470 0.572973280
0.468990840 0.492056630 0.647672340
0.342987280 0.276346350 0.391498480
0.361695500 0.373884750 0.327414970
0.422785200 0.329416340 0.402410490
0.405636240 0.648495430 0.646121870
0.321161370 0.658614340 0.574540840
0.280214730 0.601135450 0.671447490
0.562866410 0.759467340 0.572047020
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
----------------------------------------------------------------------------------------
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= 42
number of dos NEDOS = 301 number of ions NIONS = 22
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 = 1 4 4 13
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 = 95; 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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
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 13
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)
0.36799745 0.49291510 0.48757097
0.35878286 0.56523618 0.40765396
0.44643202 0.49817193 0.51161827
0.34088476 0.39284289 0.46365179
0.31859945 0.51940355 0.57780362
0.29690679 0.58326813 0.36386353
0.47743976 0.45430493 0.58576341
0.36890916 0.34086982 0.39232991
0.31884571 0.59808572 0.61602873
0.27697616 0.52344370 0.33039925
0.25888275 0.60783046 0.41128976
0.30585251 0.63504769 0.31348618
0.45840045 0.38588208 0.59480136
0.53150377 0.45106647 0.57297328
0.46899084 0.49205663 0.64767234
0.34298728 0.27634635 0.39149848
0.36169550 0.37388475 0.32741497
0.42278520 0.32941634 0.40241049
0.40563624 0.64849543 0.64612187
0.32116137 0.65861434 0.57454084
0.28021473 0.60113545 0.67144749
0.56286641 0.75946734 0.57204702
position of ions in cartesian coordinates (Angst):
7.35994900 7.39372650 7.31356455
7.17565720 8.47854270 6.11480940
8.92864040 7.47257895 7.67427405
6.81769520 5.89264335 6.95477685
6.37198900 7.79105325 8.66705430
5.93813580 8.74902195 5.45795295
9.54879520 6.81457395 8.78645115
7.37818320 5.11304730 5.88494865
6.37691420 8.97128580 9.24043095
5.53952320 7.85165550 4.95598875
5.17765500 9.11745690 6.16934640
6.11705020 9.52571535 4.70229270
9.16800900 5.78823120 8.92202040
10.63007540 6.76599705 8.59459920
9.37981680 7.38084945 9.71508510
6.85974560 4.14519525 5.87247720
7.23391000 5.60827125 4.91122455
8.45570400 4.94124510 6.03615735
8.11272480 9.72743145 9.69182805
6.42322740 9.87921510 8.61811260
5.60429460 9.01703175 10.07171235
11.25732820 11.39201010 8.58070530
--------------------------------------------------------------------------------------------------------
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 258326. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2076. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 67. kBytes
wavefun : 18378. 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 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1494
Maximum index for augmentation-charges 1515 (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 : 102
total energy-change (2. order) : 0.5132052E+03 (-0.1198778E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -5946.79535841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.72945136
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01297163
eigenvalues EBANDS = -324.09031694
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.20517483 eV
energy without entropy = 513.21814646 energy(sigma->0) = 513.20949871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3812681E+03 (-0.3606057E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -5946.79535841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.72945136
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03966450
eigenvalues EBANDS = -705.33174289
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.93705601 eV
energy without entropy = 131.97672051 energy(sigma->0) = 131.95027751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2218357E+03 (-0.2188159E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -5946.79535841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.72945136
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641890
eigenvalues EBANDS = -927.15068528
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89864079 eV
energy without entropy = -89.84222189 energy(sigma->0) = -89.87983449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.3290563E+02 (-0.3274114E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -5946.79535841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.72945136
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -960.05631689
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.80427245 eV
energy without entropy = -122.74785350 energy(sigma->0) = -122.78546613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.8012369E+00 (-0.8002568E+00)
number of electron 57.0000012 magnetization
augmentation part 3.5733115 magnetization
Broyden mixing:
rms(total) = 0.20630E+01 rms(broyden)= 0.20609E+01
rms(prec ) = 0.22102E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -5946.79535841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.72945136
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -960.85755381
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.60550937 eV
energy without entropy = -123.54909041 energy(sigma->0) = -123.58670305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.8886932E+01 (-0.2665198E+01)
number of electron 57.0000010 magnetization
augmentation part 3.1127332 magnetization
Broyden mixing:
rms(total) = 0.10631E+01 rms(broyden)= 0.10627E+01
rms(prec ) = 0.11151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6061.90575989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.17505869
PAW double counting = 3013.91277654 -3007.38631741
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -841.82672192
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.71857722 eV
energy without entropy = -114.66215827 energy(sigma->0) = -114.69977090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.1396289E+01 (-0.3503258E+00)
number of electron 57.0000011 magnetization
augmentation part 3.0646751 magnetization
Broyden mixing:
rms(total) = 0.47378E+00 rms(broyden)= 0.47369E+00
rms(prec ) = 0.50129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
1.0552 1.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6104.19617198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.83771827
PAW double counting = 4154.31989919 -4147.94245779
entropy T*S EENTRO = -0.03248871
eigenvalues EBANDS = -800.67759266
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.32228796 eV
energy without entropy = -113.28979925 energy(sigma->0) = -113.31145839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.2647981E+00 (-0.1779682E+00)
number of electron 57.0000009 magnetization
augmentation part 3.0375789 magnetization
Broyden mixing:
rms(total) = 0.43377E+00 rms(broyden)= 0.43347E+00
rms(prec ) = 0.53793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
1.8182 1.0821 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6131.92826311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.43666221
PAW double counting = 4879.97422803 -4873.61980944
entropy T*S EENTRO = -0.04000669
eigenvalues EBANDS = -774.24910663
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.05748991 eV
energy without entropy = -113.01748322 energy(sigma->0) = -113.04415435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.7913577E-01 (-0.4247629E+00)
number of electron 57.0000010 magnetization
augmentation part 3.0798296 magnetization
Broyden mixing:
rms(total) = 0.15321E+00 rms(broyden)= 0.15272E+00
rms(prec ) = 0.17448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.1838 1.1905 0.9307 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6130.78732674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.51693444
PAW double counting = 4905.79582973 -4899.42752655
entropy T*S EENTRO = -0.05637918
eigenvalues EBANDS = -775.38869156
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.97835414 eV
energy without entropy = -112.92197496 energy(sigma->0) = -112.95956108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.5472528E-01 (-0.7979662E-02)
number of electron 57.0000010 magnetization
augmentation part 3.0705382 magnetization
Broyden mixing:
rms(total) = 0.77694E-01 rms(broyden)= 0.77637E-01
rms(prec ) = 0.10020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.2216 1.6149 0.9154 0.9154 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6142.32958625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.12766766
PAW double counting = 5094.22054880 -5087.87930798
entropy T*S EENTRO = -0.05635430
eigenvalues EBANDS = -764.37540251
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.92362886 eV
energy without entropy = -112.86727456 energy(sigma->0) = -112.90484409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1982084E-01 (-0.2118895E-02)
number of electron 57.0000010 magnetization
augmentation part 3.0657167 magnetization
Broyden mixing:
rms(total) = 0.59451E-01 rms(broyden)= 0.59445E-01
rms(prec ) = 0.79475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
2.1124 2.1124 1.1567 1.1567 0.8562 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6148.67333320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.31372194
PAW double counting = 5102.32683699 -5095.98479826
entropy T*S EENTRO = -0.05611287
eigenvalues EBANDS = -758.19892834
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.90380802 eV
energy without entropy = -112.84769515 energy(sigma->0) = -112.88510373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1497600E-01 (-0.1948663E-02)
number of electron 57.0000010 magnetization
augmentation part 3.0690210 magnetization
Broyden mixing:
rms(total) = 0.42908E-01 rms(broyden)= 0.42906E-01
rms(prec ) = 0.58476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
2.4203 2.4203 1.3751 1.0463 1.0463 0.8449 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6154.69242123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.39660773
PAW double counting = 5089.52962518 -5083.18064681
entropy T*S EENTRO = -0.05184159
eigenvalues EBANDS = -752.25896102
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.88883202 eV
energy without entropy = -112.83699043 energy(sigma->0) = -112.87155149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.7983111E-02 (-0.3696601E-02)
number of electron 57.0000010 magnetization
augmentation part 3.0652649 magnetization
Broyden mixing:
rms(total) = 0.29304E-01 rms(broyden)= 0.29302E-01
rms(prec ) = 0.41081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
2.8173 2.5228 1.4787 1.4787 1.0315 1.0315 0.8424 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6160.50121970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.50175475
PAW double counting = 5086.40518310 -5080.06509934
entropy T*S EENTRO = -0.03386575
eigenvalues EBANDS = -746.55640769
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.88084891 eV
energy without entropy = -112.84698316 energy(sigma->0) = -112.86956032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1241890E-01 (-0.1352010E-01)
number of electron 57.0000010 magnetization
augmentation part 3.0502205 magnetization
Broyden mixing:
rms(total) = 0.10735E+00 rms(broyden)= 0.10724E+00
rms(prec ) = 0.13508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
3.0599 2.4367 1.6268 1.6268 0.2493 0.9413 0.9413 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6164.98731079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.53916076
PAW double counting = 5080.72754885 -5074.38392191
entropy T*S EENTRO = -0.04031057
eigenvalues EBANDS = -742.11723987
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.89326780 eV
energy without entropy = -112.85295724 energy(sigma->0) = -112.87983095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4344917E-02 (-0.1337941E-01)
number of electron 57.0000010 magnetization
augmentation part 3.0619230 magnetization
Broyden mixing:
rms(total) = 0.20154E-01 rms(broyden)= 0.19848E-01
rms(prec ) = 0.26513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
3.9931 2.4834 2.1206 0.2493 1.3587 1.0476 1.0476 1.0123 0.7942 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6165.64010078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.54089434
PAW double counting = 5079.81472550 -5073.46475553
entropy T*S EENTRO = -0.03132363
eigenvalues EBANDS = -741.47716851
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.88892289 eV
energy without entropy = -112.85759926 energy(sigma->0) = -112.87848168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.4070929E-02 (-0.3037721E-03)
number of electron 57.0000010 magnetization
augmentation part 3.0620486 magnetization
Broyden mixing:
rms(total) = 0.13348E-01 rms(broyden)= 0.13340E-01
rms(prec ) = 0.17048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
4.2253 2.5044 2.1077 1.4145 0.2493 1.0733 1.0733 0.8565 0.8565 0.8125
0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6167.04405510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.54149710
PAW double counting = 5078.87747707 -5072.52404783
entropy T*S EENTRO = -0.03094477
eigenvalues EBANDS = -740.08172601
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.89299382 eV
energy without entropy = -112.86204905 energy(sigma->0) = -112.88267889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2824880E-02 (-0.1374765E-03)
number of electron 57.0000010 magnetization
augmentation part 3.0616171 magnetization
Broyden mixing:
rms(total) = 0.43966E-02 rms(broyden)= 0.43881E-02
rms(prec ) = 0.63230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
5.6824 2.7636 2.2996 0.2493 1.2693 1.2693 1.0498 1.0498 1.1589 0.8481
0.7569 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6167.55477050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.54006813
PAW double counting = 5079.52426705 -5073.17075416
entropy T*S EENTRO = -0.03110547
eigenvalues EBANDS = -739.57232945
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.89581870 eV
energy without entropy = -112.86471322 energy(sigma->0) = -112.88545021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4432151E-02 (-0.3897780E-03)
number of electron 57.0000010 magnetization
augmentation part 3.0593753 magnetization
Broyden mixing:
rms(total) = 0.16247E-01 rms(broyden)= 0.16229E-01
rms(prec ) = 0.20664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6202
6.1713 2.8086 2.1801 0.2493 1.4021 1.4021 1.3578 0.9449 0.9449 1.0392
1.0392 0.7913 0.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6168.53019176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.54161586
PAW double counting = 5081.45028450 -5075.09733290
entropy T*S EENTRO = -0.03234057
eigenvalues EBANDS = -738.60109169
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.90025085 eV
energy without entropy = -112.86791028 energy(sigma->0) = -112.88947066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1605218E-02 (-0.1611255E-03)
number of electron 57.0000010 magnetization
augmentation part 3.0606936 magnetization
Broyden mixing:
rms(total) = 0.34628E-02 rms(broyden)= 0.34479E-02
rms(prec ) = 0.45682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
6.9192 3.0680 2.3020 1.9965 1.3472 1.3472 0.2493 0.9779 0.9779 1.0292
1.0292 0.8692 0.7642 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6168.57814661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.53742775
PAW double counting = 5080.98645917 -5074.63329314
entropy T*S EENTRO = -0.03143554
eigenvalues EBANDS = -738.55167341
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.90185607 eV
energy without entropy = -112.87042053 energy(sigma->0) = -112.89137755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1565944E-02 (-0.5688358E-04)
number of electron 57.0000010 magnetization
augmentation part 3.0610997 magnetization
Broyden mixing:
rms(total) = 0.33861E-02 rms(broyden)= 0.33733E-02
rms(prec ) = 0.42203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7524
7.3188 3.3284 2.3675 2.3675 1.4227 1.4227 0.2493 1.3985 0.9765 0.9765
1.0593 1.0593 0.8375 0.7505 0.7505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4006.79748147
-Hartree energ DENC = -6168.61139337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.53531935
PAW double counting = 5081.38664956 -5075.03347698
entropy T*S EENTRO = -0.03112040
eigenvalues EBANDS = -738.51820588
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.90342201 eV
energy without entropy = -112.87230161 energy(sigma->0) = -112.89304854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------