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 00:12:44
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 0.369 0.493 0.486- 3 1.60 2 1.62 4 1.63 5 1.75
2 0.359 0.566 0.407- 6 1.43 1 1.62
3 0.447 0.498 0.511- 7 1.44 1 1.60
4 0.342 0.393 0.462- 8 1.44 1 1.63
5 0.319 0.520 0.577- 9 1.26 1 1.75
6 0.297 0.584 0.364- 12 1.10 10 1.10 11 1.10 2 1.43
7 0.478 0.454 0.585- 14 1.10 15 1.10 13 1.10 3 1.44
8 0.370 0.341 0.391- 16 1.10 18 1.10 17 1.10 4 1.44
9 0.316 0.596 0.613- 20 1.11 21 1.12 5 1.26
10 0.276 0.524 0.332- 6 1.10
11 0.260 0.611 0.411- 6 1.10
12 0.307 0.634 0.312- 6 1.10
13 0.460 0.385 0.592- 7 1.10
14 0.532 0.454 0.574- 7 1.10
15 0.467 0.491 0.648- 7 1.10
16 0.344 0.276 0.391- 8 1.10
17 0.363 0.373 0.326- 8 1.10
18 0.424 0.329 0.402- 8 1.10
19 0.424 0.665 0.641-
20 0.326 0.658 0.575- 9 1.11
21 0.281 0.601 0.671- 9 1.12
22 0.530 0.741 0.591-
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)
0.369295120 0.492803020 0.485691070
0.359327030 0.565835240 0.407221250
0.446984250 0.498222910 0.510899940
0.341731140 0.393139860 0.462251700
0.319066500 0.519535100 0.577437030
0.297372710 0.584283120 0.363604270
0.477928160 0.454357010 0.585378730
0.370115170 0.340620170 0.391228070
0.315810140 0.595752750 0.613023290
0.276311230 0.524062050 0.332217430
0.260227000 0.611215820 0.410985400
0.306703700 0.634373540 0.311740610
0.460318810 0.385051700 0.592399750
0.532167350 0.453755730 0.574140000
0.467436950 0.490691020 0.647524680
0.344184360 0.276159650 0.390655430
0.363099530 0.373357350 0.326176900
0.423918840 0.329323590 0.401831270
0.423843480 0.664747570 0.641418420
0.325710280 0.658182070 0.575057060
0.280627150 0.600585850 0.670773450
0.529727360 0.741416110 0.591300300
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)
0.36929512 0.49280302 0.48569107
0.35932703 0.56583524 0.40722125
0.44698425 0.49822291 0.51089994
0.34173114 0.39313986 0.46225170
0.31906650 0.51953510 0.57743703
0.29737271 0.58428312 0.36360427
0.47792816 0.45435701 0.58537873
0.37011517 0.34062017 0.39122807
0.31581014 0.59575275 0.61302329
0.27631123 0.52406205 0.33221743
0.26022700 0.61121582 0.41098540
0.30670370 0.63437354 0.31174061
0.46031881 0.38505170 0.59239975
0.53216735 0.45375573 0.57414000
0.46743695 0.49069102 0.64752468
0.34418436 0.27615965 0.39065543
0.36309953 0.37335735 0.32617690
0.42391884 0.32932359 0.40183127
0.42384348 0.66474757 0.64141842
0.32571028 0.65818207 0.57505706
0.28062715 0.60058585 0.67077345
0.52972736 0.74141611 0.59130030
position of ions in cartesian coordinates (Angst):
7.38590240 7.39204530 7.28536605
7.18654060 8.48752860 6.10831875
8.93968500 7.47334365 7.66349910
6.83462280 5.89709790 6.93377550
6.38133000 7.79302650 8.66155545
5.94745420 8.76424680 5.45406405
9.55856320 6.81535515 8.78068095
7.40230340 5.10930255 5.86842105
6.31620280 8.93629125 9.19534935
5.52622460 7.86093075 4.98326145
5.20454000 9.16823730 6.16478100
6.13407400 9.51560310 4.67610915
9.20637620 5.77577550 8.88599625
10.64334700 6.80633595 8.61210000
9.34873900 7.36036530 9.71287020
6.88368720 4.14239475 5.85983145
7.26199060 5.60036025 4.89265350
8.47837680 4.93985385 6.02746905
8.47686960 9.97121355 9.62127630
6.51420560 9.87273105 8.62585590
5.61254300 9.00878775 10.06160175
10.59454720 11.12124165 8.86950450
--------------------------------------------------------------------------------------------------------
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 258328. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2078. 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 1498
Maximum index for augmentation-charges 1512 (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) : 0.5150093E+03 (-0.1200025E+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 = 4013.81859385
-Hartree energ DENC = -5951.24700741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.74979901
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03484699
eigenvalues EBANDS = -324.85417383
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 515.00925362 eV
energy without entropy = 515.04410061 energy(sigma->0) = 515.02086928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3761987E+03 (-0.3523283E+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 = 4013.81859385
-Hartree energ DENC = -5951.24700741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.74979901
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02032753
eigenvalues EBANDS = -701.06735849
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 138.81058842 eV
energy without entropy = 138.83091595 energy(sigma->0) = 138.81736426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.2234404E+03 (-0.2203365E+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 = 4013.81859385
-Hartree energ DENC = -5951.24700741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.74979901
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -924.47165045
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.62979497 eV
energy without entropy = -84.57337601 energy(sigma->0) = -84.61098865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.3687376E+02 (-0.3662501E+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 = 4013.81859385
-Hartree energ DENC = -5951.24700741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.74979901
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -961.34541469
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.50355921 eV
energy without entropy = -121.44714025 energy(sigma->0) = -121.48475289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1080583E+01 (-0.1078198E+01)
number of electron 57.0000001 magnetization
augmentation part 3.5657518 magnetization
Broyden mixing:
rms(total) = 0.20536E+01 rms(broyden)= 0.20515E+01
rms(prec ) = 0.21961E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -5951.24700741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.74979901
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -962.42599773
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.58414226 eV
energy without entropy = -122.52772330 energy(sigma->0) = -122.56533594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.8347517E+01 (-0.2741721E+01)
number of electron 57.0000005 magnetization
augmentation part 3.0973023 magnetization
Broyden mixing:
rms(total) = 0.10883E+01 rms(broyden)= 0.10878E+01
rms(prec ) = 0.11509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
1.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6062.55401704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.08681810
PAW double counting = 3021.84836294 -3015.30727581
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -847.64401293
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.23662559 eV
energy without entropy = -114.18020663 energy(sigma->0) = -114.21781927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.1451594E+01 (-0.7281714E+00)
number of electron 57.0000001 magnetization
augmentation part 3.0962961 magnetization
Broyden mixing:
rms(total) = 0.53616E+00 rms(broyden)= 0.53580E+00
rms(prec ) = 0.58409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
0.8269 1.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6093.13710629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.58379297
PAW double counting = 4117.55501174 -4111.13124339
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -817.98898625
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.78503207 eV
energy without entropy = -112.72861311 energy(sigma->0) = -112.76622575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.3468739E+00 (-0.4363456E+00)
number of electron 57.0000003 magnetization
augmentation part 3.0539232 magnetization
Broyden mixing:
rms(total) = 0.28080E+00 rms(broyden)= 0.28048E+00
rms(prec ) = 0.32025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.0525 1.2008 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6122.00950960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.08028694
PAW double counting = 4757.56759639 -4751.25293222
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -790.15709878
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.43815812 eV
energy without entropy = -112.38173916 energy(sigma->0) = -112.41935180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1811883E+00 (-0.1118431E+00)
number of electron 57.0000002 magnetization
augmentation part 3.0745853 magnetization
Broyden mixing:
rms(total) = 0.92967E-01 rms(broyden)= 0.92893E-01
rms(prec ) = 0.11554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
2.2078 1.2676 0.8673 0.5667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6131.12922584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.79825075
PAW double counting = 5080.62079359 -5074.29279714
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -781.58749036
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.25696984 eV
energy without entropy = -112.20055088 energy(sigma->0) = -112.23816352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.2675219E-01 (-0.1600524E-01)
number of electron 57.0000001 magnetization
augmentation part 3.0716419 magnetization
Broyden mixing:
rms(total) = 0.49151E-01 rms(broyden)= 0.49113E-01
rms(prec ) = 0.67165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.2504 1.5270 1.0589 0.6088 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6137.39508354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.06324559
PAW double counting = 5143.17696945 -5136.85744181
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -775.55140648
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.23021765 eV
energy without entropy = -112.17379869 energy(sigma->0) = -112.21141133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.8607984E-02 (-0.2642401E-02)
number of electron 57.0000002 magnetization
augmentation part 3.0650170 magnetization
Broyden mixing:
rms(total) = 0.29564E-01 rms(broyden)= 0.29557E-01
rms(prec ) = 0.45865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.0502 2.0502 0.9597 0.9597 0.5630 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6142.59785023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.20960563
PAW double counting = 5151.31464739 -5144.99791987
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -770.48359173
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.22160967 eV
energy without entropy = -112.16519071 energy(sigma->0) = -112.20280335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1440845E-02 (-0.4427241E-03)
number of electron 57.0000002 magnetization
augmentation part 3.0672051 magnetization
Broyden mixing:
rms(total) = 0.16554E-01 rms(broyden)= 0.16551E-01
rms(prec ) = 0.32482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
2.5683 2.5683 1.4073 0.9631 0.9631 0.5765 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6145.69232312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.24676166
PAW double counting = 5139.37294204 -5133.04710957
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -767.43393898
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.22016882 eV
energy without entropy = -112.16374986 energy(sigma->0) = -112.20136250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4439818E-02 (-0.1210577E-02)
number of electron 57.0000002 magnetization
augmentation part 3.0673548 magnetization
Broyden mixing:
rms(total) = 0.12230E-01 rms(broyden)= 0.12225E-01
rms(prec ) = 0.19603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
3.0036 2.3973 1.3795 1.0674 0.9005 0.9005 0.5717 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6152.73835555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.36355324
PAW double counting = 5125.98955945 -5119.66145289
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -760.51141204
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.22460864 eV
energy without entropy = -112.16818968 energy(sigma->0) = -112.20580232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.6285128E-02 (-0.3239783E-03)
number of electron 57.0000002 magnetization
augmentation part 3.0649064 magnetization
Broyden mixing:
rms(total) = 0.72305E-02 rms(broyden)= 0.72242E-02
rms(prec ) = 0.13124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
3.5233 2.3802 1.5782 1.5782 0.9821 0.9821 0.8852 0.5738 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6154.93560523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.39199633
PAW double counting = 5125.73946611 -5119.41350944
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -758.34674068
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.23089377 eV
energy without entropy = -112.17447481 energy(sigma->0) = -112.21208745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.9631864E-02 (-0.2910710E-03)
number of electron 57.0000002 magnetization
augmentation part 3.0647785 magnetization
Broyden mixing:
rms(total) = 0.54692E-02 rms(broyden)= 0.54637E-02
rms(prec ) = 0.81701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6214
4.9961 2.5636 2.2959 1.2642 0.9776 0.9776 1.1024 0.8119 0.5727 0.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6157.31429177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.40297178
PAW double counting = 5125.50708819 -5119.17523859
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -755.99455438
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.24052563 eV
energy without entropy = -112.18410667 energy(sigma->0) = -112.22171931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.4923859E-02 (-0.1051897E-03)
number of electron 57.0000002 magnetization
augmentation part 3.0646461 magnetization
Broyden mixing:
rms(total) = 0.36176E-02 rms(broyden)= 0.36168E-02
rms(prec ) = 0.51998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
5.6824 2.5936 2.3812 1.2848 1.1589 1.1589 0.9705 0.9705 0.5730 0.6512
0.7646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6158.48964672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.40715944
PAW double counting = 5125.40964334 -5119.07646347
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -754.82964122
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.24544949 eV
energy without entropy = -112.18903053 energy(sigma->0) = -112.22664317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4309866E-02 (-0.6230776E-04)
number of electron 57.0000002 magnetization
augmentation part 3.0652888 magnetization
Broyden mixing:
rms(total) = 0.23317E-02 rms(broyden)= 0.23288E-02
rms(prec ) = 0.34057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
6.2690 2.9804 2.2618 1.9887 1.1108 1.1108 1.1847 0.5730 0.6502 0.9850
0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6158.78240910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.39965804
PAW double counting = 5126.82025229 -5120.48631659
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -754.53444314
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.24975936 eV
energy without entropy = -112.19334040 energy(sigma->0) = -112.23095304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.3461545E-02 (-0.3318675E-04)
number of electron 57.0000002 magnetization
augmentation part 3.0651325 magnetization
Broyden mixing:
rms(total) = 0.11795E-02 rms(broyden)= 0.11789E-02
rms(prec ) = 0.18319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
7.2511 3.3122 2.3398 2.3398 1.0955 1.0955 1.2506 0.5730 0.6507 1.0286
0.9093 0.9093 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6158.87410409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.39255165
PAW double counting = 5127.72302589 -5121.38966165
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -754.43853184
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.25322090 eV
energy without entropy = -112.19680194 energy(sigma->0) = -112.23441458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1371398E-02 (-0.1114177E-04)
number of electron 57.0000002 magnetization
augmentation part 3.0651216 magnetization
Broyden mixing:
rms(total) = 0.81505E-03 rms(broyden)= 0.81473E-03
rms(prec ) = 0.12161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
7.6835 3.7616 2.4433 2.3430 1.5217 1.1649 1.1649 0.5729 0.6508 1.1732
1.0894 0.9376 0.9376 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6158.90946615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.38984282
PAW double counting = 5127.53028068 -5121.19673038
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -754.40201842
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.25459230 eV
energy without entropy = -112.19817334 energy(sigma->0) = -112.23578598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9323299E-03 (-0.7586590E-05)
number of electron 57.0000002 magnetization
augmentation part 3.0650151 magnetization
Broyden mixing:
rms(total) = 0.46318E-03 rms(broyden)= 0.46277E-03
rms(prec ) = 0.68719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
7.8240 4.5415 2.5571 2.5571 1.9166 0.5729 0.6508 1.1266 1.1266 1.1335
1.0173 1.0173 0.8425 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4013.81859385
-Hartree energ DENC = -6158.90171253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.38855207
PAW double counting = 5127.21238282 -5120.87872894
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -754.40951719
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.25552463 eV
energy without entropy = -112.19910567 energy(sigma->0) = -112.23671831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------