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 2024.09.02 17:29:23
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 = 2
MAGMOM = 34*0 0.107
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
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 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 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 = 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 H 15Jun2001 :
energy of atom 3 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 0.303 0.988 0.075- 11 1.72 13 1.77
2 0.571 0.577 0.962- 25 1.79
3 0.471 0.341 0.246- 24 2.50
4 0.623 0.771 0.733- 14 1.70 23 2.11
5 0.375 0.818 0.190- 28 2.38 30 2.66
6 0.772 0.719 0.466-
7 0.374 0.434 0.447-
8 0.693 0.896 0.102- 30 0.47 33 2.14
9 0.023 0.185 0.729-
10 0.831 0.044 0.722- 18 0.45
11 0.337 0.062 0.994- 1 1.72 13 1.93
12 0.235 0.213 0.951-
13 0.435 0.976 0.943- 1 1.77 11 1.93
14 0.707 0.692 0.707- 4 1.70 23 2.29
15 0.983 0.893 0.317-
16 0.826 0.327 0.357- 32 2.57
17 0.108 0.628 0.890- 21 1.20 26 1.90
18 0.787 0.033 0.702- 10 0.45
19 0.640 0.381 0.752-
20 0.649 0.640 0.193- 25 2.21
21 0.152 0.660 0.803- 17 1.20 23 2.31 26 2.35 31 2.59
22 0.496 0.306 0.511-
23 0.435 0.700 0.794- 4 2.11 31 2.12 14 2.29 21 2.31
24 0.305 0.407 0.087- 3 2.50
25 0.428 0.596 0.088- 2 1.79 20 2.21
26 0.061 0.546 0.802- 17 1.90 21 2.35
27 0.931 0.866 0.733- 29 1.01
28 0.450 0.831 0.402- 5 2.38
29 0.004 0.824 0.746- 27 1.01
30 0.633 0.892 0.094- 8 0.47 5 2.66
31 0.325 0.728 0.966- 23 2.12 21 2.59
32 0.742 0.218 0.240- 16 2.57
33 0.935 0.894 0.004- 8 2.14
34 0.629 0.409 0.420-
35 0.815 0.217 0.996-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.303241750 0.988136890 0.075313650
0.571091360 0.576908100 0.961542080
0.470978030 0.341356510 0.246419580
0.623260170 0.770731340 0.732976440
0.375485980 0.818107940 0.190120180
0.772158800 0.719490370 0.466445210
0.374244770 0.433517880 0.446999140
0.693127170 0.896201080 0.102034020
0.023127030 0.185493370 0.729299770
0.831032920 0.044196570 0.722244610
0.336700030 0.061919810 0.994076750
0.235020730 0.212979940 0.951218780
0.434688710 0.976045790 0.943102960
0.706883310 0.691702630 0.707458860
0.983042270 0.893038810 0.316816820
0.825525350 0.327262030 0.356649370
0.108435950 0.627557860 0.890245510
0.787190390 0.033484160 0.701818640
0.640286950 0.380776720 0.752324000
0.648793870 0.639950650 0.192646740
0.151695660 0.660438360 0.802612480
0.495580880 0.306426090 0.511037920
0.435288380 0.699954870 0.794127150
0.305120820 0.406705380 0.087229170
0.428021220 0.596372780 0.087760790
0.060786370 0.546037020 0.802498140
0.930971050 0.866492920 0.733103380
0.449933850 0.831127480 0.402209730
0.003859730 0.824352450 0.746143030
0.633449950 0.891814330 0.094075460
0.325116950 0.728447420 0.965883820
0.742230430 0.218187510 0.239735460
0.935136680 0.894147260 0.003688230
0.629368130 0.408768480 0.420289850
0.814801020 0.217336110 0.995856650
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.134E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.30324175 0.98813689 0.07531365
0.57109136 0.57690810 0.96154208
0.47097803 0.34135651 0.24641958
0.62326017 0.77073134 0.73297644
0.37548598 0.81810794 0.19012018
0.77215880 0.71949037 0.46644521
0.37424477 0.43351788 0.44699914
0.69312717 0.89620108 0.10203402
0.02312703 0.18549337 0.72929977
0.83103292 0.04419657 0.72224461
0.33670003 0.06191981 0.99407675
0.23502073 0.21297994 0.95121878
0.43468871 0.97604579 0.94310296
0.70688331 0.69170263 0.70745886
0.98304227 0.89303881 0.31681682
0.82552535 0.32726203 0.35664937
0.10843595 0.62755786 0.89024551
0.78719039 0.03348416 0.70181864
0.64028695 0.38077672 0.75232400
0.64879387 0.63995065 0.19264674
0.15169566 0.66043836 0.80261248
0.49558088 0.30642609 0.51103792
0.43528838 0.69995487 0.79412715
0.30512082 0.40670538 0.08722917
0.42802122 0.59637278 0.08776079
0.06078637 0.54603702 0.80249814
0.93097105 0.86649292 0.73310338
0.44993385 0.83112748 0.40220973
0.00385973 0.82435245 0.74614303
0.63344995 0.89181433 0.09407546
0.32511695 0.72844742 0.96588382
0.74223043 0.21818751 0.23973546
0.93513668 0.89414726 0.00368823
0.62936813 0.40876848 0.42028985
0.81480102 0.21733611 0.99585665
position of ions in cartesian coordinates (Angst):
2.32377185 19.42983448 0.81619361
4.37633020 11.34380166 10.42048152
3.60915174 6.71212719 2.67051306
4.77610501 15.15496741 7.94345625
2.87738661 16.08653824 2.06038182
5.91713010 14.14741109 5.05498802
2.86787510 8.52430543 4.84424590
5.31150282 17.62209146 1.10576920
0.17722474 3.64737468 7.90361123
6.36828837 0.86904158 7.82715262
2.58016600 1.21753542 10.77306820
1.80098736 4.18784586 10.30860524
3.33106305 19.19208597 10.22065198
5.41691749 13.60101798 7.66691561
7.53315122 17.55991142 3.43342625
6.32608331 6.43498602 3.86510195
0.83095553 12.33973296 9.64782206
6.03231868 0.65840239 7.60579107
4.90658293 7.48725072 8.15313079
4.97177231 12.58341363 2.08776281
1.16245901 12.98626552 8.69812013
3.79768584 6.02528685 5.53825081
3.33565838 13.76328260 8.60616240
2.33817136 7.99708856 0.94532519
3.27996941 11.72653761 0.95108650
0.46581203 10.73678053 8.69688099
7.13412425 17.03793694 7.94483194
3.44788809 16.34254275 4.35885142
0.02957750 16.20932466 8.08614601
4.85419031 17.53583435 1.01952022
2.49140370 14.32353446 10.46753409
5.68778601 4.29024283 2.59807551
7.16604589 17.58170699 0.03997031
4.82291092 8.03765550 4.55479038
6.24390170 4.27350166 10.79235744
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186678. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 1049 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1276758E+04 (-0.3826669E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2406.13145253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.42489893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00691015
eigenvalues EBANDS = -166.02375212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1276.75842989 eV
energy without entropy = 1276.76534004 energy(sigma->0) = 1276.76073328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6205481E+03 (-0.5964411E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2406.13145253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.42489893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00598829
eigenvalues EBANDS = -786.58479060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.21028985 eV
energy without entropy = 656.20430156 energy(sigma->0) = 656.20829375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1244441E+03 (-0.1110559E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2406.13145253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.42489893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02051833
eigenvalues EBANDS = -911.00238233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.76619150 eV
energy without entropy = 531.78670983 energy(sigma->0) = 531.77303095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2110476E+02 (-0.2075676E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2406.13145253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.42489893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02236282
eigenvalues EBANDS = -932.10529638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 510.66143296 eV
energy without entropy = 510.68379578 energy(sigma->0) = 510.66888724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1004994E+01 (-0.9919589E+00)
number of electron 135.9999956 magnetization 0.0926110
augmentation part -8.1433963 magnetization 0.0847692
Broyden mixing:
rms(total) = 0.11948E+03 rms(broyden)= 0.11948E+03
rms(prec ) = 0.11953E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2406.13145253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.42489893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01505258
eigenvalues EBANDS = -933.11760091
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.65643867 eV
energy without entropy = 509.67149125 energy(sigma->0) = 509.66145619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.4310968E+01 (-0.5427184E+02)
number of electron 135.9999996 magnetization 0.1076972
augmentation part -8.1643699 magnetization -0.0784675
Broyden mixing:
rms(total) = 0.27894E+02 rms(broyden)= 0.27893E+02
rms(prec ) = 0.28443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
1.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2669.45862458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.66758823
PAW double counting = 968611.44378394 -968055.52174341
entropy T*S EENTRO = -0.03597542
eigenvalues EBANDS = -669.96928615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.96740716 eV
energy without entropy = 514.00338258 energy(sigma->0) = 513.97939897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.2031557E+03 (-0.2860952E+03)
number of electron 135.9999962 magnetization 0.1189743
augmentation part -6.5330653 magnetization -0.1503178
Broyden mixing:
rms(total) = 0.66770E+02 rms(broyden)= 0.66770E+02
rms(prec ) = 0.67462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8537
1.4555 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2358.29850992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.86408107
PAW double counting = 1437080.82527909 -1436524.25255538
entropy T*S EENTRO = 0.00385422
eigenvalues EBANDS = -1179.77907333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.81175462 eV
energy without entropy = 310.80790040 energy(sigma->0) = 310.81046988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1372055E+03 (-0.7453065E+02)
number of electron 135.9999942 magnetization 0.1177830
augmentation part -6.8552208 magnetization -0.0210250
Broyden mixing:
rms(total) = 0.69892E+02 rms(broyden)= 0.69892E+02
rms(prec ) = 0.70260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
1.6070 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2412.89246183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.18014745
PAW double counting = 2151346.17545778 -2150789.81038896
entropy T*S EENTRO = -0.03046126
eigenvalues EBANDS = -988.42158022
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.01725907 eV
energy without entropy = 448.04772033 energy(sigma->0) = 448.02741283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2648990E+02 (-0.1142918E+02)
number of electron 135.9999941 magnetization 0.1058382
augmentation part -7.1136510 magnetization 0.1080966
Broyden mixing:
rms(total) = 0.38796E+02 rms(broyden)= 0.38796E+02
rms(prec ) = 0.39246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
1.7065 0.3837 0.3948 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2440.63695269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.58079779
PAW double counting = 2674172.56349535 -2673616.88850892
entropy T*S EENTRO = 0.02330849
eigenvalues EBANDS = -935.15022796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.50715750 eV
energy without entropy = 474.48384901 energy(sigma->0) = 474.49938800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.7135242E+02 (-0.1122723E+02)
number of electron 135.9999944 magnetization 0.1041306
augmentation part -7.0861694 magnetization 0.0490546
Broyden mixing:
rms(total) = 0.16795E+02 rms(broyden)= 0.16795E+02
rms(prec ) = 0.17057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
1.9578 0.3893 0.3893 0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2515.74850397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.60873511
PAW double counting = 2727325.58311591 -2726770.61897270
entropy T*S EENTRO = 0.02615379
eigenvalues EBANDS = -789.95031948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.85957945 eV
energy without entropy = 545.83342566 energy(sigma->0) = 545.85086152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2558274E+02 (-0.8339391E+01)
number of electron 135.9999947 magnetization 0.0979781
augmentation part -7.3064239 magnetization 0.1317482
Broyden mixing:
rms(total) = 0.57051E+01 rms(broyden)= 0.57039E+01
rms(prec ) = 0.58547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6587
1.8597 0.4055 0.4055 0.4424 0.4424 0.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2568.47557838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.18338741
PAW double counting = 3068212.64132814 -3067658.37497202
entropy T*S EENTRO = 0.01926822
eigenvalues EBANDS = -713.36118064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.44231893 eV
energy without entropy = 571.42305070 energy(sigma->0) = 571.43589618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2363812E+01 (-0.2890861E+01)
number of electron 135.9999950 magnetization 0.0897251
augmentation part -7.3322418 magnetization 0.0741259
Broyden mixing:
rms(total) = 0.61400E+01 rms(broyden)= 0.61398E+01
rms(prec ) = 0.64712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
1.4264 0.7337 0.7337 0.4168 0.4168 0.3596 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2562.48885495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.17240853
PAW double counting = 3042521.05837078 -3041967.03320879
entropy T*S EENTRO = 0.06275888
eigenvalues EBANDS = -716.79736771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.80613070 eV
energy without entropy = 573.74337182 energy(sigma->0) = 573.78521107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6803498E+01 (-0.3919643E+01)
number of electron 135.9999956 magnetization 0.0825985
augmentation part -7.5570235 magnetization 0.1420695
Broyden mixing:
rms(total) = 0.57068E+01 rms(broyden)= 0.57064E+01
rms(prec ) = 0.57786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
1.5673 0.9764 0.9764 0.4050 0.4050 0.4279 0.4279 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2593.31980542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.27431356
PAW double counting = 2675850.71536533 -2675296.60388968
entropy T*S EENTRO = 0.00647042
eigenvalues EBANDS = -680.09103931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.60962878 eV
energy without entropy = 580.60315837 energy(sigma->0) = 580.60747198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9045637E+00 (-0.1669232E+01)
number of electron 135.9999957 magnetization 0.0836690
augmentation part -7.6752698 magnetization 0.0714237
Broyden mixing:
rms(total) = 0.68623E+01 rms(broyden)= 0.68622E+01
rms(prec ) = 0.69360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
1.5222 1.0455 1.0455 0.4034 0.4034 0.4090 0.4090 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2584.41773127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.27621859
PAW double counting = 2655411.23483667 -2654857.18130138
entropy T*S EENTRO = 0.03530291
eigenvalues EBANDS = -689.86666427
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 579.70506508 eV
energy without entropy = 579.66976217 energy(sigma->0) = 579.69329745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5002656E+00 (-0.4159157E+00)
number of electron 135.9999956 magnetization 0.0836487
augmentation part -7.6380112 magnetization 0.1091206
Broyden mixing:
rms(total) = 0.69295E+01 rms(broyden)= 0.69295E+01
rms(prec ) = 0.69785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
1.5160 1.0926 1.0926 0.3983 0.3983 0.4026 0.4026 0.3556 0.3556 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2588.60608280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.40085540
PAW double counting = 2582382.77593368 -2581828.67095857
entropy T*S EENTRO = 0.04724827
eigenvalues EBANDS = -685.11679554
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.20533066 eV
energy without entropy = 580.15808238 energy(sigma->0) = 580.18958123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1484427E-01 (-0.2497141E-01)
number of electron 135.9999956 magnetization 0.0839070
augmentation part -7.6280945 magnetization 0.1098118
Broyden mixing:
rms(total) = 0.67332E+01 rms(broyden)= 0.67332E+01
rms(prec ) = 0.67841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5790
1.4995 1.0954 1.0954 0.4108 0.4108 0.3910 0.3910 0.4095 0.4095 0.2392
0.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2588.58117682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.39895959
PAW double counting = 2581493.29643631 -2580939.19104051
entropy T*S EENTRO = 0.04784305
eigenvalues EBANDS = -685.15945708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.19048639 eV
energy without entropy = 580.14264333 energy(sigma->0) = 580.17453870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.1795299E+00 (-0.3659576E-02)
number of electron 135.9999956 magnetization 0.0826815
augmentation part -7.6237338 magnetization 0.1069052
Broyden mixing:
rms(total) = 0.67029E+01 rms(broyden)= 0.67029E+01
rms(prec ) = 0.67556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
1.5705 1.2039 1.2039 0.4088 0.4088 0.4464 0.4464 0.4118 0.4118 0.2403
0.0947 0.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2588.13180670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.42056414
PAW double counting = 2577004.13164045 -2576450.01162268
entropy T*S EENTRO = 0.04928384
eigenvalues EBANDS = -685.78281527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.01095652 eV
energy without entropy = 579.96167268 energy(sigma->0) = 579.99452857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2989552E+00 (-0.6595191E-02)
number of electron 135.9999956 magnetization 0.0669152
augmentation part -7.6264801 magnetization 0.0865182
Broyden mixing:
rms(total) = 0.65421E+01 rms(broyden)= 0.65421E+01
rms(prec ) = 0.65942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
1.6907 1.6907 1.5392 0.6769 0.6769 0.4020 0.4020 0.4171 0.4171 0.1978
0.1978 0.2861 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2588.02285604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.36186391
PAW double counting = 2598263.97790911 -2597709.90928020
entropy T*S EENTRO = 0.05413868
eigenvalues EBANDS = -685.60497696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.30991168 eV
energy without entropy = 580.25577300 energy(sigma->0) = 580.29186546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) : 0.3351494E+01 (-0.3446591E+00)
number of electron 135.9999960 magnetization 0.0434582
augmentation part -7.7483018 magnetization 0.0570978
Broyden mixing:
rms(total) = 0.65813E+01 rms(broyden)= 0.65812E+01
rms(prec ) = 0.66028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
2.7600 1.5504 1.5504 0.7309 0.7309 0.4017 0.4017 0.5026 0.5026 0.3421
0.3179 0.1986 0.1986 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2599.56189753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.63140528
PAW double counting = 2590458.40335528 -2589904.86429809
entropy T*S EENTRO = 0.01707032
eigenvalues EBANDS = -670.87825987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.66140586 eV
energy without entropy = 583.64433553 energy(sigma->0) = 583.65571575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.2425513E+01 (-0.1064658E+01)
number of electron 135.9999997 magnetization 0.0502388
augmentation part -8.4441774 magnetization 0.2690170
Broyden mixing:
rms(total) = 0.89835E+01 rms(broyden)= 0.89826E+01
rms(prec ) = 0.91112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
2.3871 1.6751 1.6751 0.7429 0.7429 0.4013 0.4013 0.5014 0.5014 0.1979
0.1979 0.3535 0.3057 0.1860 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2618.89708353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.18546454
PAW double counting = 2779873.92066806 -2779321.28936752
entropy T*S EENTRO = -0.02166305
eigenvalues EBANDS = -654.46803801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 581.23589241 eV
energy without entropy = 581.25755546 energy(sigma->0) = 581.24311343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3358286E+01 (-0.8468893E+00)
number of electron 135.9999999 magnetization 0.0518305
augmentation part -8.5326635 magnetization 0.1227927
Broyden mixing:
rms(total) = 0.10412E+02 rms(broyden)= 0.10412E+02
rms(prec ) = 0.10619E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6477
2.3656 1.6786 1.6786 0.7449 0.7449 0.5006 0.5006 0.4013 0.4013 0.3516
0.3068 0.1979 0.1979 0.1861 0.0533 0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2621.82031248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.16947426
PAW double counting = 2742781.22538591 -2742228.52297481
entropy T*S EENTRO = 0.05134745
eigenvalues EBANDS = -655.06320661
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.87760621 eV
energy without entropy = 577.82625875 energy(sigma->0) = 577.86049039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.3420342E-01 (-0.2139280E+00)
number of electron 135.9999999 magnetization 0.0486691
augmentation part -8.5388315 magnetization 0.1174236
Broyden mixing:
rms(total) = 0.11540E+02 rms(broyden)= 0.11540E+02
rms(prec ) = 0.11729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
2.1093 1.7425 1.7425 0.7768 0.7768 0.4918 0.4918 0.4016 0.4016 0.3303
0.3163 0.2463 0.2463 0.1968 0.1968 0.1841 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2621.98247281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.13818760
PAW double counting = 2752376.23746214 -2751823.55507873
entropy T*S EENTRO = 0.04485948
eigenvalues EBANDS = -654.87161386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.91180962 eV
energy without entropy = 577.86695015 energy(sigma->0) = 577.89685647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1094574E+01 (-0.1244620E+00)
number of electron 135.9999998 magnetization 0.0532238
augmentation part -8.4983416 magnetization 0.1458584
Broyden mixing:
rms(total) = 0.11024E+02 rms(broyden)= 0.11024E+02
rms(prec ) = 0.11178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
2.1079 1.6774 1.6774 0.7631 0.7631 0.4539 0.5121 0.5121 0.4035 0.4035
0.3363 0.3078 0.2678 0.2678 0.1974 0.1974 0.1839 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2616.72600082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.22254066
PAW double counting = 2788732.84670867 -2788180.15547573
entropy T*S EENTRO = -0.00626015
eigenvalues EBANDS = -658.90688890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 579.00638340 eV
energy without entropy = 579.01264356 energy(sigma->0) = 579.00847012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2417762E+00 (-0.6533726E-01)
number of electron 135.9999999 magnetization 0.0560947
augmentation part -8.4870536 magnetization 0.0613009
Broyden mixing:
rms(total) = 0.11857E+02 rms(broyden)= 0.11857E+02
rms(prec ) = 0.11991E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
2.1039 1.6819 1.6819 0.7641 0.7641 0.5157 0.5157 0.4034 0.4034 0.3255
0.3359 0.3084 0.2503 0.2503 0.1984 0.1984 0.1861 0.1861 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2617.05251987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.25498413
PAW double counting = 2747840.82546478 -2747288.10550494
entropy T*S EENTRO = 0.00154242
eigenvalues EBANDS = -658.34267963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 579.24815965 eV
energy without entropy = 579.24661723 energy(sigma->0) = 579.24764551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3246436E+00 (-0.5595488E-02)
number of electron 135.9999999 magnetization 0.0523053
augmentation part -8.4829823 magnetization 0.0470105
Broyden mixing:
rms(total) = 0.11861E+02 rms(broyden)= 0.11861E+02
rms(prec ) = 0.11993E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5843
2.1075 1.6792 1.6792 0.7647 0.7647 0.4938 0.5177 0.5177 0.4029 0.4029
0.3345 0.3102 0.2547 0.2547 0.1890 0.1890 0.1991 0.1991 0.2129 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2617.03929075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.27436312
PAW double counting = 2745704.45382555 -2745151.71784764
entropy T*S EENTRO = 0.00667268
eigenvalues EBANDS = -658.03303447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 579.57280327 eV
energy without entropy = 579.56613059 energy(sigma->0) = 579.57057904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.6998323E-01 (-0.1135676E-02)
number of electron 135.9999998 magnetization 0.0122933
augmentation part -8.4792773 magnetization 0.0228903
Broyden mixing:
rms(total) = 0.11852E+02 rms(broyden)= 0.11852E+02
rms(prec ) = 0.11985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.1099 1.6795 1.6795 0.6902 0.6902 0.7600 0.7600 0.5232 0.5232 0.4040
0.4040 0.3729 0.3729 0.1983 0.1983 0.3395 0.3080 0.2570 0.2570 0.1928
0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2616.87308960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.26447319
PAW double counting = 2742591.85473667 -2742039.13603493
entropy T*S EENTRO = 0.00064953
eigenvalues EBANDS = -658.25580944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 579.50282004 eV
energy without entropy = 579.50217051 energy(sigma->0) = 579.50260353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1866634E+01 (-0.5839582E-01)
number of electron 135.9999999 magnetization -0.0466013
augmentation part -8.5220288 magnetization 0.1066912
Broyden mixing:
rms(total) = 0.13184E+02 rms(broyden)= 0.13184E+02
rms(prec ) = 0.13314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.0598 1.6772 1.6772 0.9501 0.9501 0.7626 0.7626 0.4495 0.4495 0.5114
0.5114 0.3985 0.3985 0.1983 0.1983 0.3067 0.3067 0.3376 0.3082 0.2456
0.1958 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2618.37474646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.97546605
PAW double counting = 2691970.35359645 -2691417.79617723
entropy T*S EENTRO = -0.00719089
eigenvalues EBANDS = -658.74067061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.63618622 eV
energy without entropy = 577.64337711 energy(sigma->0) = 577.63858318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6085154E+00 (-0.8151987E-01)
number of electron 135.9999999 magnetization -0.0253791
augmentation part -8.5300363 magnetization 0.5374324
Broyden mixing:
rms(total) = 0.13324E+02 rms(broyden)= 0.13324E+02
rms(prec ) = 0.13454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
2.0138 1.6886 1.6886 0.7962 0.7962 0.7743 0.7743 0.3812 0.4592 0.4592
0.5129 0.5129 0.3979 0.3979 0.1983 0.1983 0.3209 0.3209 0.3420 0.3049
0.2715 0.1948 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2616.85369289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.77636582
PAW double counting = 2708973.59785936 -2708421.15039761
entropy T*S EENTRO = 0.00448138
eigenvalues EBANDS = -660.97105461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.02767082 eV
energy without entropy = 577.02318944 energy(sigma->0) = 577.02617702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2327835E+00 (-0.1346700E-01)
number of electron 135.9999999 magnetization -0.0245458
augmentation part -8.5275775 magnetization 0.4133788
Broyden mixing:
rms(total) = 0.14032E+02 rms(broyden)= 0.14032E+02
rms(prec ) = 0.14156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
1.9534 1.7028 1.7028 0.7496 0.7496 0.7764 0.7764 0.3412 0.3412 0.4511
0.4511 0.5098 0.5098 0.3982 0.3982 0.1983 0.1983 0.3285 0.3285 0.3415
0.3001 0.3001 0.1945 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2617.29710942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.82119001
PAW double counting = 2704914.02011110 -2704361.54471142
entropy T*S EENTRO = -0.00044782
eigenvalues EBANDS = -660.27303907
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.26045436 eV
energy without entropy = 577.26090218 energy(sigma->0) = 577.26060364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.6727040E+00 (-0.7556007E-02)
number of electron 135.9999998 magnetization -0.0807376
augmentation part -8.5087315 magnetization 0.3220064
Broyden mixing:
rms(total) = 0.14052E+02 rms(broyden)= 0.14052E+02
rms(prec ) = 0.14171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
1.9122 1.7147 1.7147 0.8291 0.8291 0.7801 0.7801 0.5072 0.5072 0.4657
0.4657 0.5097 0.5097 0.3967 0.3967 0.3354 0.3354 0.1983 0.1983 0.3401
0.3048 0.2922 0.1946 0.1946 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2616.69112594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.93020867
PAW double counting = 2693863.96066723 -2693311.42895787
entropy T*S EENTRO = -0.00203720
eigenvalues EBANDS = -660.15202024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.93315832 eV
energy without entropy = 577.93519552 energy(sigma->0) = 577.93383739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3443897E+00 (-0.2652557E-01)
number of electron 135.9999999 magnetization -0.1180750
augmentation part -8.5225234 magnetization 0.5713778
Broyden mixing:
rms(total) = 0.14962E+02 rms(broyden)= 0.14962E+02
rms(prec ) = 0.15076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
1.9004 1.7212 1.7212 1.0095 1.0095 0.7827 0.7827 0.5621 0.5621 0.4902
0.4902 0.5108 0.5108 0.3958 0.3958 0.1983 0.1983 0.3288 0.3288 0.3431
0.3005 0.3005 0.1944 0.1944 0.2262 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2617.37214647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.86978517
PAW double counting = 2624026.78294011 -2623474.23582905
entropy T*S EENTRO = 0.01654483
eigenvalues EBANDS = -659.90979659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.58876867 eV
energy without entropy = 577.57222384 energy(sigma->0) = 577.58325373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2306041E+00 (-0.1155898E-01)
number of electron 135.9999999 magnetization 0.0202894
augmentation part -8.5221870 magnetization 0.8452503
Broyden mixing:
rms(total) = 0.15237E+02 rms(broyden)= 0.15237E+02
rms(prec ) = 0.15349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
1.8230 1.7551 1.7551 1.3801 1.2440 1.2440 0.7910 0.7910 0.5309 0.5309
0.5602 0.5602 0.3904 0.3904 0.4964 0.4964 0.3871 0.3871 0.1983 0.1983
0.3308 0.3308 0.3603 0.3082 0.3082 0.1943 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2617.74787983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.85322745
PAW double counting = 2600087.24898025 -2599534.66762365
entropy T*S EENTRO = 0.02445866
eigenvalues EBANDS = -659.36217620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.81937278 eV
energy without entropy = 577.79491413 energy(sigma->0) = 577.81121990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4279323E+00 (-0.8261856E-01)
number of electron 135.9999998 magnetization 0.0264742
augmentation part -8.5182748 magnetization 0.2904196
Broyden mixing:
rms(total) = 0.15601E+02 rms(broyden)= 0.15601E+02
rms(prec ) = 0.15711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
1.7953 1.7953 1.7304 1.4017 1.3128 1.3128 0.8000 0.8000 0.5350 0.5350
0.5684 0.5684 0.3904 0.3904 0.5020 0.5020 0.3852 0.3852 0.1983 0.1983
0.3262 0.3262 0.3581 0.3066 0.3066 0.1943 0.1943 0.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2618.18176810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.79528088
PAW double counting = 2584945.32001716 -2584392.79831392
entropy T*S EENTRO = -0.00502375
eigenvalues EBANDS = -659.32503099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.39144053 eV
energy without entropy = 577.39646429 energy(sigma->0) = 577.39311512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6369310E+00 (-0.2338295E-01)
number of electron 135.9999998 magnetization 0.0297061
augmentation part -8.5264881 magnetization 0.3512213
Broyden mixing:
rms(total) = 0.15985E+02 rms(broyden)= 0.15985E+02
rms(prec ) = 0.16095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
1.7906 1.7906 1.7321 1.4345 1.3156 1.3156 0.8023 0.8023 0.5348 0.5348
0.5755 0.5755 0.3902 0.3902 0.5024 0.5024 0.3887 0.3887 0.1983 0.1983
0.3305 0.3305 0.3569 0.3055 0.3055 0.1000 0.1943 0.1943 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2618.16042318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.78900859
PAW double counting = 2579796.72385935 -2579244.23046959
entropy T*S EENTRO = 0.00053795
eigenvalues EBANDS = -659.96682742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 576.75450954 eV
energy without entropy = 576.75397159 energy(sigma->0) = 576.75433022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2835534E-01 (-0.3376359E-02)
number of electron 135.9999998 magnetization 0.0171831
augmentation part -8.5280465 magnetization 0.3139538
Broyden mixing:
rms(total) = 0.16416E+02 rms(broyden)= 0.16416E+02
rms(prec ) = 0.16524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
1.7952 1.7952 1.7257 1.4212 1.3242 1.3242 0.8024 0.8024 0.5356 0.5356
0.5785 0.5785 0.3902 0.3902 0.5023 0.5023 0.3885 0.3885 0.1983 0.1983
0.3298 0.3298 0.3552 0.3050 0.3050 0.1943 0.1943 0.2295 0.0813 0.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2618.28332825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.78495876
PAW double counting = 2577254.78892746 -2576702.29628774
entropy T*S EENTRO = 0.00098936
eigenvalues EBANDS = -659.87602889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 576.72615420 eV
energy without entropy = 576.72516483 energy(sigma->0) = 576.72582441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.5582236E-01 (-0.1838685E-02)
number of electron 135.9999999 magnetization -0.0211615
augmentation part -8.5349027 magnetization 0.3871013
Broyden mixing:
rms(total) = 0.16726E+02 rms(broyden)= 0.16726E+02
rms(prec ) = 0.16832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.7852 1.7852 1.7460 1.4187 1.3283 1.3283 0.8004 0.8004 0.5363 0.5363
0.5808 0.5808 0.3903 0.3903 0.5022 0.5022 0.3889 0.3889 0.1983 0.1983
0.3314 0.3314 0.3557 0.3042 0.3042 0.2469 0.2469 0.1943 0.1943 0.2165
0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2618.78416537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.76837439
PAW double counting = 2555517.12242390 -2554964.61914175
entropy T*S EENTRO = 0.00481754
eigenvalues EBANDS = -659.46206911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 576.67033183 eV
energy without entropy = 576.66551429 energy(sigma->0) = 576.66872598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3826176E+00 (-0.7803212E-02)
number of electron 135.9999999 magnetization 0.0361230
augmentation part -8.5357177 magnetization 0.7019025
Broyden mixing:
rms(total) = 0.16754E+02 rms(broyden)= 0.16754E+02
rms(prec ) = 0.16860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
1.8731 1.8731 1.6768 1.4436 1.4174 1.4174 0.7272 0.7882 0.7882 0.6458
0.6458 0.5418 0.5418 0.5108 0.5108 0.3896 0.3896 0.1983 0.1983 0.3931
0.3931 0.3414 0.3414 0.3617 0.3391 0.3391 0.3023 0.3023 0.1943 0.1943
0.2577 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2619.16510859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.76231077
PAW double counting = 2535539.24087821 -2534986.70999715
entropy T*S EENTRO = 0.01268484
eigenvalues EBANDS = -658.74003813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.05294943 eV
energy without entropy = 577.04026459 energy(sigma->0) = 577.04872115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1185410E+01 (-0.2744770E-01)
number of electron 136.0000000 magnetization 0.1146262
augmentation part -8.5605024 magnetization 0.4877999
Broyden mixing:
rms(total) = 0.17501E+02 rms(broyden)= 0.17501E+02
rms(prec ) = 0.17608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
1.9231 1.9231 1.6051 1.6051 1.5025 1.6384 0.9944 0.7371 0.7371 0.7759
0.7759 0.5411 0.5411 0.5046 0.5046 0.4585 0.4585 0.3892 0.3892 0.3868
0.3868 0.1983 0.1983 0.3396 0.3396 0.3578 0.3041 0.3041 0.3035 0.1943
0.1943 0.2545 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2621.93457144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.69353496
PAW double counting = 2489740.98717182 -2489188.45066260
entropy T*S EENTRO = -0.00087873
eigenvalues EBANDS = -657.21682523
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.86753988 eV
energy without entropy = 575.86841860 energy(sigma->0) = 575.86783278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1664109E+01 (-0.5151075E-01)
number of electron 136.0000000 magnetization 0.0996160
augmentation part -8.5902120 magnetization 0.0108150
Broyden mixing:
rms(total) = 0.17645E+02 rms(broyden)= 0.17645E+02
rms(prec ) = 0.17757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
1.8611 1.8611 1.7002 1.7002 1.5073 1.7028 0.9879 0.7557 0.7557 0.7898
0.7898 0.5404 0.5404 0.5080 0.5080 0.5022 0.5022 0.3896 0.3896 0.1983
0.1983 0.3934 0.3934 0.3591 0.3438 0.3438 0.3006 0.3006 0.2949 0.2949
0.1943 0.1943 0.2700 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2623.76233926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.58213606
PAW double counting = 2487101.02946322 -2486548.52816245
entropy T*S EENTRO = -0.01224335
eigenvalues EBANDS = -657.11799209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.20343102 eV
energy without entropy = 574.21567437 energy(sigma->0) = 574.20751214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3709338E+00 (-0.1199393E-01)
number of electron 136.0000000 magnetization 0.1256940
augmentation part -8.5875299 magnetization 0.1152203
Broyden mixing:
rms(total) = 0.17235E+02 rms(broyden)= 0.17235E+02
rms(prec ) = 0.17348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
1.9042 1.9042 1.6459 1.6459 1.6793 1.2350 1.2350 0.7612 0.7612 0.7786
0.7786 0.5401 0.5401 0.4367 0.5052 0.5052 0.3894 0.3894 0.5023 0.5023
0.1983 0.1983 0.3897 0.3897 0.3590 0.3545 0.3545 0.3272 0.3272 0.3003
0.3003 0.1943 0.1943 0.2760 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2622.71666797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.59684957
PAW double counting = 2519192.41585644 -2518639.94030968
entropy T*S EENTRO = -0.00944897
eigenvalues EBANDS = -657.75505640
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.57436486 eV
energy without entropy = 574.58381383 energy(sigma->0) = 574.57751452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3416430E+00 (-0.2232214E-01)
number of electron 136.0000000 magnetization 0.1309124
augmentation part -8.5854623 magnetization -0.1469505
Broyden mixing:
rms(total) = 0.17711E+02 rms(broyden)= 0.17711E+02
rms(prec ) = 0.17821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
1.9097 1.9097 1.6334 1.6334 1.6833 1.2629 1.2629 0.6301 0.7697 0.7697
0.7734 0.7734 0.5399 0.5399 0.5116 0.5116 0.3894 0.3894 0.5028 0.5028
0.1983 0.1983 0.3901 0.3901 0.3587 0.3503 0.3503 0.3203 0.3203 0.3004
0.3004 0.1943 0.1943 0.2803 0.2803 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2623.23431036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.66327986
PAW double counting = 2488695.24474029 -2488142.68678258
entropy T*S EENTRO = -0.00841702
eigenvalues EBANDS = -656.91278358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.91600791 eV
energy without entropy = 574.92442493 energy(sigma->0) = 574.91881358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3359475E+00 (-0.8349511E-02)
number of electron 136.0000000 magnetization 0.1179953
augmentation part -8.5818809 magnetization -0.1498310
Broyden mixing:
rms(total) = 0.17670E+02 rms(broyden)= 0.17670E+02
rms(prec ) = 0.17779E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6491
1.9174 1.9174 1.6478 1.6478 1.6566 1.2917 1.2917 0.6984 0.7757 0.7757
0.7790 0.7790 0.5398 0.5398 0.5110 0.5110 0.5033 0.5033 0.3895 0.3895
0.1983 0.1983 0.3901 0.3901 0.3585 0.3516 0.3516 0.3280 0.3280 0.3003
0.3003 0.1943 0.1943 0.2686 0.2686 0.2645 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2623.15517858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.70439949
PAW double counting = 2481946.01465777 -2481393.42366793
entropy T*S EENTRO = -0.01022833
eigenvalues EBANDS = -656.64606901
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.25195544 eV
energy without entropy = 575.26218378 energy(sigma->0) = 575.25536489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2772389E+00 (-0.2473080E-02)
number of electron 136.0000000 magnetization 0.1685907
augmentation part -8.5784954 magnetization -0.0501437
Broyden mixing:
rms(total) = 0.17323E+02 rms(broyden)= 0.17323E+02
rms(prec ) = 0.17434E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
1.7222 1.7222 1.8808 1.8808 1.5292 1.6790 1.1532 0.7853 0.7765 0.7765
0.7942 0.7942 0.5386 0.5386 0.5505 0.5505 0.4594 0.4594 0.3892 0.3892
0.4995 0.4995 0.1983 0.1983 0.3901 0.3901 0.3723 0.3723 0.3599 0.3393
0.3393 0.3002 0.3002 0.2749 0.2749 0.1943 0.1943 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2623.07291760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.71581375
PAW double counting = 2480081.24753175 -2479528.64244229
entropy T*S EENTRO = -0.00891278
eigenvalues EBANDS = -656.45509203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.52919432 eV
energy without entropy = 575.53810710 energy(sigma->0) = 575.53216525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3666672E+00 (-0.1548937E-01)
number of electron 136.0000000 magnetization 0.1684600
augmentation part -8.5817786 magnetization -0.3570663
Broyden mixing:
rms(total) = 0.16932E+02 rms(broyden)= 0.16932E+02
rms(prec ) = 0.17046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
1.8914 1.8914 1.6870 1.6870 1.5172 1.6797 1.1598 0.7410 0.7868 0.7868
0.7897 0.7897 0.5390 0.5390 0.5389 0.5389 0.2483 0.4994 0.4994 0.4477
0.4477 0.3892 0.3892 0.1983 0.1983 0.3903 0.3903 0.3816 0.3816 0.3602
0.3401 0.3401 0.3001 0.3001 0.2746 0.2746 0.1943 0.1943 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2622.90071448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.68168377
PAW double counting = 2502980.65736294 -2502428.09687358
entropy T*S EENTRO = -0.01158439
eigenvalues EBANDS = -656.98082061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.16252713 eV
energy without entropy = 575.17411152 energy(sigma->0) = 575.16638859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1386060E-01 (-0.1187917E-02)
number of electron 136.0000000 magnetization 0.1346632
augmentation part -8.5818595 magnetization -0.3963596
Broyden mixing:
rms(total) = 0.17079E+02 rms(broyden)= 0.17079E+02
rms(prec ) = 0.17192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
1.8859 1.8859 1.6681 1.6681 1.4927 1.6817 1.1826 0.7737 0.7783 0.7783
0.7889 0.7889 0.5394 0.5394 0.5152 0.5152 0.3427 0.3427 0.4980 0.4980
0.4278 0.4278 0.3891 0.3891 0.1983 0.1983 0.3908 0.3908 0.3869 0.3869
0.3388 0.3388 0.3607 0.2745 0.2745 0.3001 0.3001 0.1943 0.1943 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2622.93097681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.68790981
PAW double counting = 2502532.34672004 -2501979.78280222
entropy T*S EENTRO = -0.01117959
eigenvalues EBANDS = -656.93430489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.17638773 eV
energy without entropy = 575.18756732 energy(sigma->0) = 575.18011426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4147153E-01 (-0.3963901E-02)
number of electron 136.0000000 magnetization 0.0782581
augmentation part -8.5811061 magnetization -0.3229741
Broyden mixing:
rms(total) = 0.16874E+02 rms(broyden)= 0.16874E+02
rms(prec ) = 0.16988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
1.8373 1.8373 1.8649 1.8649 1.6004 1.7153 1.2321 1.2321 1.0355 0.8598
0.7863 0.7863 0.7731 0.7731 0.5390 0.5390 0.5594 0.5594 0.3893 0.3893
0.1983 0.1983 0.4307 0.4307 0.4916 0.4916 0.3943 0.3943 0.4007 0.4007
0.2749 0.2749 0.3333 0.3333 0.1943 0.1943 0.3535 0.3286 0.3045 0.3045
0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2622.26714057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.69493602
PAW double counting = 2518928.99125734 -2518376.43299466
entropy T*S EENTRO = -0.01149991
eigenvalues EBANDS = -657.54366793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.21785926 eV
energy without entropy = 575.22935917 energy(sigma->0) = 575.22169257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4794100E-01 (-0.4228668E-01)
number of electron 136.0000000 magnetization -0.0044389
augmentation part -8.5739568 magnetization -0.2326826
Broyden mixing:
rms(total) = 0.16446E+02 rms(broyden)= 0.16446E+02
rms(prec ) = 0.16561E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
2.0689 2.0689 1.6202 1.8953 1.8953 1.7038 1.3008 1.3008 1.0222 0.8600
0.8229 0.8229 0.5389 0.5389 0.7531 0.7531 0.5619 0.5619 0.3893 0.3893
0.4428 0.4428 0.1983 0.1983 0.4991 0.4991 0.3907 0.3907 0.3680 0.3680
0.4007 0.4007 0.3354 0.3354 0.3625 0.2751 0.2751 0.1943 0.1943 0.3000
0.3000 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2620.39801850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.61069093
PAW double counting = 2558421.42996110 -2557868.95073903
entropy T*S EENTRO = -0.01036114
eigenvalues EBANDS = -659.46707424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.16991827 eV
energy without entropy = 575.18027940 energy(sigma->0) = 575.17337198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4516852E+00 (-0.6091030E-01)
number of electron 136.0000000 magnetization -0.1066173
augmentation part -8.5773150 magnetization -0.1499276
Broyden mixing:
rms(total) = 0.17344E+02 rms(broyden)= 0.17344E+02
rms(prec ) = 0.17453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
2.6177 2.6177 1.6527 1.9108 1.9108 1.7709 1.4321 1.4321 1.0174 0.8601
0.9168 0.9168 0.5389 0.5389 0.7509 0.7509 0.5883 0.5883 0.5288 0.5288
0.3893 0.3893 0.1983 0.1983 0.4458 0.4458 0.3963 0.3963 0.4652 0.4652
0.4338 0.4338 0.4368 0.3332 0.3332 0.3653 0.2750 0.2750 0.1943 0.1943
0.3005 0.3005 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2620.50443224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.38380494
PAW double counting = 2551356.34031369 -2550803.89605405
entropy T*S EENTRO = -0.00738605
eigenvalues EBANDS = -660.00724439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.71823303 eV
energy without entropy = 574.72561908 energy(sigma->0) = 574.72069505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1754226E+00 (-0.6229142E+00)
number of electron 135.9999999 magnetization -0.2015548
augmentation part -8.5961250 magnetization -0.2257237
Broyden mixing:
rms(total) = 0.17222E+02 rms(broyden)= 0.17222E+02
rms(prec ) = 0.17333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7471
2.7453 2.7453 1.6465 1.8443 1.8443 1.5063 1.5063 1.6856 1.0191 0.8603
0.9275 0.9275 0.5389 0.5389 0.7772 0.7772 0.6868 0.6868 0.5927 0.5927
0.3893 0.3893 0.1983 0.1983 0.4415 0.4415 0.5108 0.5108 0.3955 0.3955
0.4264 0.4264 0.4205 0.4205 0.3633 0.3331 0.3331 0.2750 0.2750 0.1943
0.1943 0.3004 0.3004 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2619.45482186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.38622207
PAW double counting = 2592428.73511453 -2591876.42359062
entropy T*S EENTRO = -0.01648324
eigenvalues EBANDS = -661.73718210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.89365565 eV
energy without entropy = 574.91013889 energy(sigma->0) = 574.89915007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1183699E+01 (-0.1698238E+00)
number of electron 135.9999998 magnetization 0.3744246
augmentation part -8.5718119 magnetization 0.5464642
Broyden mixing:
rms(total) = 0.18480E+02 rms(broyden)= 0.18480E+02
rms(prec ) = 0.18580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
1.8326 1.8326 2.1173 2.0547 1.4656 1.5692 1.5692 1.0403 0.8716 1.0338
1.0338 0.8560 0.8560 0.9316 0.9316 0.6808 0.6808 0.5809 0.5809 0.0959
0.0387 0.5099 0.5099 0.5453 0.5453 0.3647 0.3647 0.3128 0.3128 0.1509
0.1509 0.1244 0.4324 0.3946 0.3946 0.2385 0.2873 0.2873 0.3911 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2617.28876037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.57480502
PAW double counting = 2596946.60356970 -2596394.36573939
entropy T*S EENTRO = -0.01360883
eigenvalues EBANDS = -663.46014232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 576.07735478 eV
energy without entropy = 576.09096361 energy(sigma->0) = 576.08189106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2111301E+02 (-0.2213556E+02)
number of electron 135.9999993 magnetization 0.3189630
augmentation part -8.3112912 magnetization 0.3181135
Broyden mixing:
rms(total) = 0.17185E+02 rms(broyden)= 0.17185E+02
rms(prec ) = 0.17232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
1.8731 1.8731 2.1657 1.4552 1.9983 1.0534 1.3201 1.3201 0.8967 1.0386
1.0386 0.8756 0.8756 0.9519 0.9519 0.6821 0.6821 0.5915 0.5915 0.4964
0.4964 0.1772 0.1772 0.0868 0.0868 0.6112 0.5015 0.5015 0.5202 0.1948
0.1948 0.2703 0.2703 0.4323 0.4036 0.4036 0.3888 0.2342 0.2768 0.2768
0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2616.93997216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.55699433
PAW double counting = 2411548.63604598 -2410995.31971310
entropy T*S EENTRO = 0.01367212
eigenvalues EBANDS = -650.81950995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.19036958 eV
energy without entropy = 597.17669746 energy(sigma->0) = 597.18581220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2465607E+01 (-0.3014405E+01)
number of electron 135.9999969 magnetization 0.2687197
augmentation part -7.9480136 magnetization 0.4565550
Broyden mixing:
rms(total) = 0.10297E+02 rms(broyden)= 0.10297E+02
rms(prec ) = 0.10310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
1.9063 1.9063 1.4570 2.1714 1.9979 1.0534 0.8973 1.2945 1.2945 1.0333
1.0333 0.9705 0.9705 0.8686 0.8686 0.6881 0.6881 0.5338 0.5338 0.5908
0.5908 0.2030 0.2030 0.0774 0.0774 0.6070 0.4950 0.4950 0.5287 0.1150
0.1833 0.1833 0.4349 0.4093 0.4093 0.2867 0.2867 0.2405 0.2814 0.2814
0.3812 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2608.16960357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.11382157
PAW double counting = 2418251.76037558 -2417698.52844941
entropy T*S EENTRO = 0.02924670
eigenvalues EBANDS = -659.42982579
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.72476295 eV
energy without entropy = 594.69551625 energy(sigma->0) = 594.71501405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.8465712E-01 (-0.5261444E+00)
number of electron 135.9999965 magnetization 0.2821056
augmentation part -7.8542422 magnetization 0.3889046
Broyden mixing:
rms(total) = 0.11998E+02 rms(broyden)= 0.11998E+02
rms(prec ) = 0.12002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.2527 1.9055 1.9055 1.4631 2.0086 1.0497 0.8952 1.3045 1.3045 1.1024
1.1024 1.0454 1.0454 0.8087 0.8087 0.7164 0.7164 0.5567 0.5567 0.5769
0.5769 0.0573 0.0573 0.2215 0.2215 0.6100 0.1170 0.1170 0.4940 0.4940
0.5289 0.1836 0.1836 0.2992 0.2992 0.3993 0.3993 0.4148 0.4148 0.2743
0.2743 0.2935 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2607.27153046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.12979855
PAW double counting = 2397355.19201191 -2396802.06684292
entropy T*S EENTRO = 0.01037735
eigenvalues EBANDS = -660.27095252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.64010583 eV
energy without entropy = 594.62972848 energy(sigma->0) = 594.63664671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.1510990E+00 (-0.6873355E-01)
number of electron 135.9999964 magnetization 0.2228605
augmentation part -7.8263716 magnetization 0.2664540
Broyden mixing:
rms(total) = 0.12475E+02 rms(broyden)= 0.12475E+02
rms(prec ) = 0.12480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.2269 1.8974 1.8974 1.9996 1.4362 1.0538 1.3180 1.3180 0.8877 1.1004
1.1004 1.0501 1.0501 0.8123 0.8123 0.7080 0.7080 0.2215 0.5744 0.5744
0.5705 0.5705 0.2177 0.2177 0.0675 0.0675 0.6159 0.5093 0.5093 0.1833
0.1833 0.5229 0.1977 0.1977 0.3988 0.3988 0.4080 0.4080 0.3003 0.3003
0.2707 0.2707 0.2970 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2607.36538315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.87209431
PAW double counting = 2398197.45879472 -2397644.36271344
entropy T*S EENTRO = 0.00951931
eigenvalues EBANDS = -660.25375934
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.79120481 eV
energy without entropy = 594.78168549 energy(sigma->0) = 594.78803170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.6104374E+00 (-0.2032353E-01)
number of electron 135.9999963 magnetization 0.1735609
augmentation part -7.7897670 magnetization 0.2860060
Broyden mixing:
rms(total) = 0.12716E+02 rms(broyden)= 0.12716E+02
rms(prec ) = 0.12720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
2.3684 1.4756 2.0175 1.6316 1.6316 1.0174 0.9040 1.3475 1.3475 1.1059
1.1059 1.2319 0.4377 0.6883 0.6883 0.6239 0.6239 0.4964 0.4964 0.2115
0.2115 0.0557 0.0557 0.4440 0.4440 0.4990 0.4990 0.2403 0.2403 0.1803
0.1922 0.1922 0.4467 0.4467 0.4118 0.4118 0.3991 0.3991 0.2908 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2605.93871934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.42112824
PAW double counting = 2392480.05827034 -2391926.95826760
entropy T*S EENTRO = 0.01306713
eigenvalues EBANDS = -661.74929589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.18076740 eV
energy without entropy = 594.16770027 energy(sigma->0) = 594.17641169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.7223201E+01 (-0.1522844E+01)
number of electron 135.9999971 magnetization -0.0755821
augmentation part -7.8588544 magnetization 0.5994369
Broyden mixing:
rms(total) = 0.13385E+02 rms(broyden)= 0.13385E+02
rms(prec ) = 0.13445E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.3883 2.0094 1.5612 1.5612 1.2978 1.1500 1.4650 1.4650 0.9042 1.4254
0.7083 1.0487 1.0487 0.7043 0.7043 0.5911 0.5911 0.5863 0.5863 0.2075
0.2075 0.0559 0.0559 0.3925 0.3925 0.5000 0.5000 0.4455 0.4455 0.4170
0.4170 0.4511 0.2583 0.2583 0.1991 0.1991 0.1749 0.3930 0.2778 0.3211
0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2609.87066825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.79532812
PAW double counting = 2391061.66122638 -2390509.10389748
entropy T*S EENTRO = 0.02451278
eigenvalues EBANDS = -657.68871796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 601.40396837 eV
energy without entropy = 601.37945559 energy(sigma->0) = 601.39579744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7767135E+01 (-0.4797551E+00)
number of electron 135.9999974 magnetization 0.1037641
augmentation part -7.9344150 magnetization 1.7128849
Broyden mixing:
rms(total) = 0.15590E+02 rms(broyden)= 0.15590E+02
rms(prec ) = 0.15627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
2.3830 2.0161 1.4067 1.5660 1.5660 1.0604 1.4518 1.4518 0.8860 1.4336
0.6128 1.0520 1.0520 0.7129 0.7129 0.5927 0.5927 0.2124 0.5557 0.5557
0.2051 0.2051 0.0556 0.0556 0.4090 0.4090 0.4974 0.4974 0.2663 0.2663
0.4510 0.4510 0.4103 0.4103 0.4590 0.1928 0.1928 0.1761 0.3918 0.3700
0.3023 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -194.91094668
-Hartree energ DENC = -2611.45465294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.57455381
PAW double counting = 2410764.37928311 -2410211.90620415
entropy T*S EENTRO = 0.00724599
eigenvalues EBANDS = -654.45685612
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.17110310 eV
energy without entropy = 609.16385711 energy(sigma->0) = 609.16868777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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