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 2024.09.03 17:27:10
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 0.009 0.091 0.505- 2 1.54
2 0.935 0.152 0.576- 1 1.54 7 2.16 18 2.28 12 2.53
3 0.982 0.963 0.765- 8 1.25 9 2.31 6 2.39
4 0.124 0.711 0.540- 21 0.24 28 0.89
5 0.962 0.503 0.685- 15 2.29
6 0.193 0.884 0.688- 9 1.66 3 2.39
7 0.011 0.256 0.536- 18 1.88 2 2.16
8 0.960 0.026 0.751- 3 1.25
9 0.191 0.958 0.612- 6 1.66 3 2.31
10 0.546 0.697 0.580- 19 1.50 30 2.13
11 0.604 0.710 0.158- 17 2.23
12 0.654 0.086 0.607- 2 2.53
13 0.545 0.874 0.787-
14 0.043 0.893 0.068-
15 0.037 0.569 0.849- 33 0.90 29 1.98 5 2.29
16 0.032 0.423 0.396-
17 0.784 0.795 0.112- 11 2.23
18 0.788 0.252 0.608- 7 1.88 2 2.28
19 0.460 0.714 0.460- 10 1.50
20 0.645 0.894 0.506-
21 0.115 0.717 0.560- 4 0.24 28 0.65
22 0.827 0.233 0.161- 27 2.23
23 0.319 0.341 0.791- 24 1.69 32 2.59
24 0.125 0.350 0.863- 32 1.15 23 1.69 25 2.42
25 0.018 0.235 0.837- 24 2.42 32 2.47
26 0.752 0.330 0.901- 32 2.08
27 0.754 0.208 0.355- 22 2.23
28 0.075 0.730 0.607- 21 0.65 4 0.89
29 0.140 0.619 0.991- 33 1.60 15 1.98
30 0.772 0.642 0.634- 10 2.13
31 0.708 0.159 0.920-
32 0.988 0.360 0.824- 24 1.15 26 2.08 25 2.47 23 2.59
33 0.039 0.557 0.929- 15 0.90 29 1.60
34 0.566 0.657 0.288-
35 0.018 0.332 0.071-
-----------------------------------------------------------------------------
| |
| 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)
0.009316250 0.090911460 0.504713420
0.935207840 0.152170730 0.576397110
0.982436190 0.963487900 0.765255410
0.123612890 0.711489320 0.540428760
0.962349980 0.502605870 0.684872170
0.193132400 0.884473980 0.687911300
0.010628150 0.255730240 0.536425970
0.960049800 0.025778500 0.751279370
0.191133670 0.957685030 0.611848850
0.545532340 0.696675010 0.580141110
0.603717080 0.709578600 0.158005640
0.653980950 0.086389420 0.606788640
0.544969830 0.873683090 0.786864220
0.042712110 0.892661500 0.068399760
0.037355420 0.569499050 0.849022480
0.031787730 0.422615560 0.395861020
0.783631240 0.794885060 0.112413410
0.787969140 0.251523570 0.608103000
0.460176510 0.714344570 0.459967780
0.644788130 0.893885080 0.505620070
0.114704680 0.716934630 0.559638310
0.826739580 0.233488450 0.161388630
0.318974590 0.340892840 0.790806970
0.125347080 0.350158750 0.863106990
0.018279490 0.235132450 0.836927040
0.751574700 0.329968250 0.900724570
0.754124840 0.208483930 0.355210280
0.075467980 0.729963610 0.607223810
0.139557700 0.619332700 0.990907110
0.771989590 0.641592550 0.633538330
0.707938580 0.158958090 0.919896490
0.987514090 0.360107730 0.824104020
0.039289750 0.557034230 0.928678570
0.566006160 0.656512840 0.288349520
0.017965590 0.332366520 0.071268130
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)
0.00931625 0.09091146 0.50471342
0.93520784 0.15217073 0.57639711
0.98243619 0.96348790 0.76525541
0.12361289 0.71148932 0.54042876
0.96234998 0.50260587 0.68487217
0.19313240 0.88447398 0.68791130
0.01062815 0.25573024 0.53642597
0.96004980 0.02577850 0.75127937
0.19113367 0.95768503 0.61184885
0.54553234 0.69667501 0.58014111
0.60371708 0.70957860 0.15800564
0.65398095 0.08638942 0.60678864
0.54496983 0.87368309 0.78686422
0.04271211 0.89266150 0.06839976
0.03735542 0.56949905 0.84902248
0.03178773 0.42261556 0.39586102
0.78363124 0.79488506 0.11241341
0.78796914 0.25152357 0.60810300
0.46017651 0.71434457 0.45996778
0.64478813 0.89388508 0.50562007
0.11470468 0.71693463 0.55963831
0.82673958 0.23348845 0.16138863
0.31897459 0.34089284 0.79080697
0.12534708 0.35015875 0.86310699
0.01827949 0.23513245 0.83692704
0.75157470 0.32996825 0.90072457
0.75412484 0.20848393 0.35521028
0.07546798 0.72996361 0.60722381
0.13955770 0.61933270 0.99090711
0.77198959 0.64159255 0.63353833
0.70793858 0.15895809 0.91989649
0.98751409 0.36010773 0.82410402
0.03928975 0.55703423 0.92867857
0.56600616 0.65651284 0.28834952
0.01796559 0.33236652 0.07126813
position of ions in cartesian coordinates (Angst):
0.07139136 1.78760113 5.46971056
7.16659120 2.99214828 6.24656534
7.52850677 18.94515893 8.29327184
0.94725794 13.99008565 5.85676698
7.37458413 9.88278948 7.42213777
1.47999289 17.39150032 7.45507362
0.08144458 5.02844928 5.81338771
7.35695762 0.50688522 8.14180987
1.46467643 18.83105651 6.63076507
4.18046887 13.69879039 6.28714005
4.62634436 13.95251497 1.71234820
5.01152142 1.69868380 6.57592626
4.17615830 17.17931797 8.52745214
0.32730717 17.55249234 0.74126598
0.28625832 11.19811677 9.20107736
0.24359255 8.30993202 4.29004880
6.00504456 15.62990442 1.21825335
6.03828632 4.94573311 6.59017032
3.52637861 14.04622871 4.98479042
4.94107592 17.57655172 5.47953616
0.87899343 14.09715732 6.06494587
6.33538808 4.59110674 1.74901054
2.44433418 6.70301000 8.57018074
0.96054721 6.88520652 9.35371486
0.14007756 4.62343288 9.06999593
5.75939208 6.48819870 9.76138635
5.77893406 4.09944036 3.84950616
0.57831868 14.35334746 6.58064231
1.06944461 12.17800081 10.73871799
5.91583343 12.61569847 6.86581960
5.42500413 3.12560882 9.96915744
7.56741922 7.08083431 8.93102953
0.30108128 10.95301977 10.06433112
4.33736180 12.90907762 3.12491872
0.13767211 6.53535612 0.77235125
--------------------------------------------------------------------------------------------------------
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 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. 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 1354
Maximum index for augmentation-charges 1055 (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 : 1440
total energy-change (2. order) : 0.1821245E+04 (-0.3878919E+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 = 332.94942802
-Hartree energ DENC = -2354.87218354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12243766
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00171927
eigenvalues EBANDS = -206.96407650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.24540135 eV
energy without entropy = 1821.24712062 energy(sigma->0) = 1821.24597444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7866735E+03 (-0.7614439E+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 = 332.94942802
-Hartree energ DENC = -2354.87218354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12243766
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01225761
eigenvalues EBANDS = -993.62706308
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.57187644 eV
energy without entropy = 1034.58413405 energy(sigma->0) = 1034.57596231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406592E+03 (-0.2356755E+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 = 332.94942802
-Hartree energ DENC = -2354.87218354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12243766
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00125816
eigenvalues EBANDS = -1234.29973116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.91272413 eV
energy without entropy = 793.91146596 energy(sigma->0) = 793.91230474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4314011E+02 (-0.4256591E+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 = 332.94942802
-Hartree energ DENC = -2354.87218354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12243766
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02190165
eigenvalues EBANDS = -1277.46048543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.77261333 eV
energy without entropy = 750.75071169 energy(sigma->0) = 750.76531278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8447293E+01 (-0.8335012E+01)
number of electron 135.9999991 magnetization 0.0442867
augmentation part -8.3944159 magnetization 0.3805882
Broyden mixing:
rms(total) = 0.28246E+03 rms(broyden)= 0.28246E+03
rms(prec ) = 0.28249E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2354.87218354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12243766
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01602398
eigenvalues EBANDS = -1285.90190030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.32532080 eV
energy without entropy = 742.30929682 energy(sigma->0) = 742.31997947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719502E+03 (-0.4939705E+02)
number of electron 135.9999991 magnetization 0.1552536
augmentation part -7.5913196 magnetization -0.7887074
Broyden mixing:
rms(total) = 0.58894E+02 rms(broyden)= 0.58894E+02
rms(prec ) = 0.58939E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2676.53504002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89679930
PAW double counting = 10358679.21941722-10358125.90448589
entropy T*S EENTRO = -0.02582916
eigenvalues EBANDS = -795.61898052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.27549805 eV
energy without entropy = 914.30132721 energy(sigma->0) = 914.28410777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5097303E+01 (-0.1365601E+02)
number of electron 135.9999995 magnetization 0.2735602
augmentation part -7.6600914 magnetization -0.7923878
Broyden mixing:
rms(total) = 0.43881E+02 rms(broyden)= 0.43881E+02
rms(prec ) = 0.43999E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
1.1207 0.5568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2671.80314238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84463258
PAW double counting = 7100596.61528304 -7100044.14471615
entropy T*S EENTRO = 0.02300144
eigenvalues EBANDS = -806.70481388
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.17819521 eV
energy without entropy = 909.15519377 energy(sigma->0) = 909.17052806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1126862E+02 (-0.1651932E+02)
number of electron 135.9999990 magnetization 0.3077680
augmentation part -7.6272729 magnetization -0.7155103
Broyden mixing:
rms(total) = 0.55903E+02 rms(broyden)= 0.55903E+02
rms(prec ) = 0.56041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
1.0302 0.6125 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2732.30176749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87989220
PAW double counting = 8926815.79154001 -8926264.14527807
entropy T*S EENTRO = -0.04284188
eigenvalues EBANDS = -759.54940171
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.90957437 eV
energy without entropy = 897.95241625 energy(sigma->0) = 897.92385500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2307751E+02 (-0.5271942E+01)
number of electron 135.9999990 magnetization 0.3050100
augmentation part -7.8487675 magnetization -0.1337154
Broyden mixing:
rms(total) = 0.38433E+02 rms(broyden)= 0.38433E+02
rms(prec ) = 0.38464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5190
1.0255 0.6033 0.2685 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2706.22443487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35595055
PAW double counting = 8086357.28776517 -8085805.41758841
entropy T*S EENTRO = 0.01309160
eigenvalues EBANDS = -762.35301827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.98708038 eV
energy without entropy = 920.97398878 energy(sigma->0) = 920.98271651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1389370E+01 (-0.1255170E+01)
number of electron 135.9999991 magnetization 0.3131407
augmentation part -7.9207152 magnetization -0.0852807
Broyden mixing:
rms(total) = 0.36015E+02 rms(broyden)= 0.36015E+02
rms(prec ) = 0.36046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
0.9800 0.9800 0.3829 0.2810 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2703.68497257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.51025903
PAW double counting = 8145599.47588723 -8145047.53966964
entropy T*S EENTRO = 0.00806352
eigenvalues EBANDS = -766.18855499
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.59771024 eV
energy without entropy = 919.58964672 energy(sigma->0) = 919.59502240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.3567878E+01 (-0.3097751E+01)
number of electron 135.9999993 magnetization 0.3389980
augmentation part -7.8625939 magnetization -0.5487742
Broyden mixing:
rms(total) = 0.26968E+02 rms(broyden)= 0.26968E+02
rms(prec ) = 0.26991E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
0.9810 0.9810 0.4018 0.4018 0.3908 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2694.14891857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45749584
PAW double counting = 6305836.30676009 -6305284.35064271
entropy T*S EENTRO = -0.01538636
eigenvalues EBANDS = -772.20594454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.16558779 eV
energy without entropy = 923.18097414 energy(sigma->0) = 923.17071657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1939251E+00 (-0.1491923E+01)
number of electron 135.9999993 magnetization 0.3180046
augmentation part -7.8742926 magnetization -1.0359965
Broyden mixing:
rms(total) = 0.37738E+02 rms(broyden)= 0.37738E+02
rms(prec ) = 0.37744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5130
1.0053 1.0053 0.4159 0.4159 0.3830 0.1800 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2689.93431827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43602818
PAW double counting = 5944980.68826009 -5944428.67538339
entropy T*S EENTRO = 0.02873837
eigenvalues EBANDS = -776.34897141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.35951293 eV
energy without entropy = 923.33077456 energy(sigma->0) = 923.34993347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2868358E+01 (-0.1087929E+01)
number of electron 135.9999993 magnetization 0.3109703
augmentation part -7.8743335 magnetization -0.0543227
Broyden mixing:
rms(total) = 0.35568E+02 rms(broyden)= 0.35568E+02
rms(prec ) = 0.35599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4634
0.9976 0.9976 0.4317 0.4317 0.3715 0.2404 0.1711 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2688.82601666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47074828
PAW double counting = 5899107.22263712 -5898555.19385077
entropy T*S EENTRO = -0.04980479
eigenvalues EBANDS = -780.22827746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.49115488 eV
energy without entropy = 920.54095966 energy(sigma->0) = 920.50775647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.4480205E+00 (-0.9185891E-01)
number of electron 135.9999993 magnetization 0.2339606
augmentation part -7.8779785 magnetization -0.0920908
Broyden mixing:
rms(total) = 0.35568E+02 rms(broyden)= 0.35568E+02
rms(prec ) = 0.35595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5018
1.0510 1.0510 0.4629 0.4379 0.4379 0.3575 0.2039 0.2568 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2688.72474620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46405015
PAW double counting = 5903054.83334995 -5902502.80573755
entropy T*S EENTRO = -0.03636840
eigenvalues EBANDS = -779.90048803
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.93917533 eV
energy without entropy = 920.97554373 energy(sigma->0) = 920.95129813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3460806E+01 (-0.9104479E+00)
number of electron 135.9999993 magnetization 0.0777938
augmentation part -7.8676393 magnetization 0.0081378
Broyden mixing:
rms(total) = 0.34583E+02 rms(broyden)= 0.34583E+02
rms(prec ) = 0.34646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
1.1761 1.1761 0.6093 0.5596 0.5596 0.3925 0.3925 0.3130 0.2131 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2693.38101218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.13503818
PAW double counting = 5685774.77214394 -5685222.86139553
entropy T*S EENTRO = 0.00154351
eigenvalues EBANDS = -778.95508803
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 917.47836925 eV
energy without entropy = 917.47682574 energy(sigma->0) = 917.47785475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1458182E+01 (-0.1251265E+01)
number of electron 135.9999992 magnetization -0.0919511
augmentation part -7.8951386 magnetization 0.2856520
Broyden mixing:
rms(total) = 0.32328E+02 rms(broyden)= 0.32328E+02
rms(prec ) = 0.32409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
1.4660 1.4660 0.6620 0.6181 0.6181 0.4380 0.4380 0.3524 0.2513 0.2513
0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2702.77363014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.33028877
PAW double counting = 5013325.50278243 -5012773.80234616
entropy T*S EENTRO = -0.04297706
eigenvalues EBANDS = -771.57056856
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.02018745 eV
energy without entropy = 916.06316451 energy(sigma->0) = 916.03451314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4676008E+01 (-0.3715006E+01)
number of electron 135.9999993 magnetization -0.5504908
augmentation part -7.8075128 magnetization 0.9513704
Broyden mixing:
rms(total) = 0.39899E+02 rms(broyden)= 0.39899E+02
rms(prec ) = 0.39918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
1.5776 1.5776 0.7084 0.6765 0.6765 0.4123 0.4123 0.4448 0.3205 0.3205
0.2240 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2703.88860646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.70206935
PAW double counting = 4290829.21875062 -4290277.69343919
entropy T*S EENTRO = 0.02309190
eigenvalues EBANDS = -766.29874768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.69619555 eV
energy without entropy = 920.67310365 energy(sigma->0) = 920.68849825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.4636072E+01 (-0.2802793E+01)
number of electron 135.9999994 magnetization -1.0063891
augmentation part -7.8471702 magnetization 0.8950644
Broyden mixing:
rms(total) = 0.42213E+02 rms(broyden)= 0.42213E+02
rms(prec ) = 0.42219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
1.6256 1.6256 0.7388 0.7837 0.7837 0.3930 0.3930 0.3929 0.3929 0.4121
0.2670 0.2377 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2716.32965172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.15485268
PAW double counting = 3872100.02841186 -3871548.69408659
entropy T*S EENTRO = 0.01143586
eigenvalues EBANDS = -751.56620475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.33226771 eV
energy without entropy = 925.32083184 energy(sigma->0) = 925.32845575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.8405748E+01 (-0.1874608E+01)
number of electron 135.9999994 magnetization -0.9999136
augmentation part -7.8617393 magnetization 1.6248340
Broyden mixing:
rms(total) = 0.43634E+02 rms(broyden)= 0.43634E+02
rms(prec ) = 0.43644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5997
1.6359 1.6359 0.7293 0.7892 0.7892 0.3985 0.3985 0.4240 0.3733 0.3733
0.2668 0.2362 0.2362 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2722.79852903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.42490967
PAW double counting = 3679078.98832354 -3678527.79315841
entropy T*S EENTRO = 0.02086624
eigenvalues EBANDS = -743.29179250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.73801590 eV
energy without entropy = 933.71714965 energy(sigma->0) = 933.73106048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2788614E+00 (-0.1923911E+00)
number of electron 135.9999994 magnetization -1.2157927
augmentation part -7.8506846 magnetization 1.3813397
Broyden mixing:
rms(total) = 0.43341E+02 rms(broyden)= 0.43341E+02
rms(prec ) = 0.43351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
1.6549 1.6549 0.7334 0.8350 0.8350 0.4031 0.4031 0.4390 0.3677 0.3677
0.2353 0.2353 0.2652 0.0669 0.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2722.83137863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.49944369
PAW double counting = 3680439.40382209 -3679888.20783418
entropy T*S EENTRO = 0.02106119
eigenvalues EBANDS = -743.46428800
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.45915449 eV
energy without entropy = 933.43809330 energy(sigma->0) = 933.45213409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4809997E+01 (-0.4347648E+00)
number of electron 135.9999993 magnetization -1.2160761
augmentation part -7.7883289 magnetization 2.1144364
Broyden mixing:
rms(total) = 0.43802E+02 rms(broyden)= 0.43802E+02
rms(prec ) = 0.43811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5425
1.6605 1.6605 0.7333 0.8301 0.8301 0.4035 0.4035 0.4383 0.3681 0.3681
0.2624 0.2354 0.2354 0.1273 0.0617 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2727.05331724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.16044823
PAW double counting = 3591012.06491779 -3590461.00871985
entropy T*S EENTRO = -0.00107715
eigenvalues EBANDS = -738.60941995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.26915108 eV
energy without entropy = 938.27022822 energy(sigma->0) = 938.26951013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7613166E+00 (-0.1400163E+00)
number of electron 135.9999992 magnetization -1.2350908
augmentation part -7.7608224 magnetization 2.3270777
Broyden mixing:
rms(total) = 0.43874E+02 rms(broyden)= 0.43874E+02
rms(prec ) = 0.43881E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5274
1.6575 1.6575 0.7342 0.8339 0.8339 0.4033 0.4033 0.4377 0.3679 0.3679
0.2582 0.2356 0.2356 0.1676 0.1676 0.1020 0.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2727.24869934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.59359822
PAW double counting = 3560954.38001992 -3560403.28678426
entropy T*S EENTRO = 0.00807084
eigenvalues EBANDS = -738.26575700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.03046766 eV
energy without entropy = 939.02239682 energy(sigma->0) = 939.02777738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1831180E+01 (-0.3436914E-01)
number of electron 135.9999992 magnetization -1.3458557
augmentation part -7.7560521 magnetization 1.9747765
Broyden mixing:
rms(total) = 0.43196E+02 rms(broyden)= 0.43196E+02
rms(prec ) = 0.43203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
1.6442 1.6442 0.7555 0.9286 0.9286 0.4010 0.4010 0.4097 0.4097 0.4039
0.4039 0.3701 0.3090 0.2325 0.2325 0.2513 0.2513 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2727.53600284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03231831
PAW double counting = 3590986.37820668 -3590435.29161635
entropy T*S EENTRO = -0.00161594
eigenvalues EBANDS = -737.69222141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.86164755 eV
energy without entropy = 940.86326349 energy(sigma->0) = 940.86218620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2022211E+01 (-0.1332636E+00)
number of electron 135.9999992 magnetization -1.4586948
augmentation part -7.7569118 magnetization 1.7178139
Broyden mixing:
rms(total) = 0.42454E+02 rms(broyden)= 0.42454E+02
rms(prec ) = 0.42462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5626
1.6623 1.6623 0.7651 0.8957 0.8957 0.4977 0.4977 0.4208 0.4208 0.3281
0.3281 0.4262 0.3899 0.3899 0.2576 0.2576 0.2285 0.2285 0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2729.89550123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.72912543
PAW double counting = 3616050.58977685 -3615499.55714061
entropy T*S EENTRO = -0.02507469
eigenvalues EBANDS = -735.53629255
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.88385806 eV
energy without entropy = 942.90893275 energy(sigma->0) = 942.89221629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1981675E+00 (-0.2034451E+00)
number of electron 135.9999993 magnetization -1.4699774
augmentation part -7.7857066 magnetization 1.3666517
Broyden mixing:
rms(total) = 0.42487E+02 rms(broyden)= 0.42487E+02
rms(prec ) = 0.42495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
1.6710 1.6710 0.7524 0.9637 0.9637 0.4537 0.4103 0.4103 0.4166 0.4166
0.4277 0.4023 0.4023 0.3258 0.3258 0.2815 0.2815 0.2295 0.2295 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2733.37467827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.54983773
PAW double counting = 3607853.53317766 -3607302.54650848
entropy T*S EENTRO = 0.00049150
eigenvalues EBANDS = -732.41416979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.68569061 eV
energy without entropy = 942.68519911 energy(sigma->0) = 942.68552677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.4008446E+00 (-0.8751377E-01)
number of electron 135.9999992 magnetization -1.7762385
augmentation part -7.7508300 magnetization 1.4609712
Broyden mixing:
rms(total) = 0.42836E+02 rms(broyden)= 0.42836E+02
rms(prec ) = 0.42845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
1.7195 1.7195 0.7738 0.9493 0.9493 0.5508 0.5508 0.4196 0.4196 0.3317
0.3317 0.4228 0.4228 0.4303 0.2961 0.2961 0.2944 0.2944 0.2299 0.2299
0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2733.06383872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.30216232
PAW double counting = 3611269.87957536 -3610718.88511512
entropy T*S EENTRO = 0.00166390
eigenvalues EBANDS = -732.58080362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.08653521 eV
energy without entropy = 943.08487131 energy(sigma->0) = 943.08598058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.2568372E+01 (-0.1036201E+01)
number of electron 135.9999993 magnetization -1.7157335
augmentation part -7.7786785 magnetization 1.4656871
Broyden mixing:
rms(total) = 0.44558E+02 rms(broyden)= 0.44558E+02
rms(prec ) = 0.44569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5473
1.7215 1.7215 0.7758 0.9585 0.9585 0.5900 0.5900 0.3724 0.3724 0.4154
0.4154 0.4212 0.4212 0.4309 0.3064 0.3064 0.2933 0.2933 0.2297 0.2297
0.1336 0.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2737.45840101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.90677183
PAW double counting = 3477020.78479705 -3476469.85626859
entropy T*S EENTRO = 0.00675339
eigenvalues EBANDS = -728.95241797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.65490676 eV
energy without entropy = 945.64815337 energy(sigma->0) = 945.65265563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6946105E+00 (-0.4022850E-01)
number of electron 135.9999993 magnetization -1.7852020
augmentation part -7.7913897 magnetization 1.2303463
Broyden mixing:
rms(total) = 0.44334E+02 rms(broyden)= 0.44334E+02
rms(prec ) = 0.44345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5469
1.7094 1.7094 0.7781 0.9806 0.9806 0.6198 0.6198 0.3888 0.3888 0.4264
0.4264 0.4411 0.4130 0.4130 0.3252 0.3252 0.2955 0.2955 0.2301 0.2301
0.2238 0.2238 0.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2736.87202085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.66752124
PAW double counting = 3492412.50716809 -3491861.56929441
entropy T*S EENTRO = 0.00553617
eigenvalues EBANDS = -729.48078725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.96029621 eV
energy without entropy = 944.95476005 energy(sigma->0) = 944.95845083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2509978E+00 (-0.8422376E-01)
number of electron 135.9999993 magnetization -1.7823079
augmentation part -7.8038900 magnetization 1.1213612
Broyden mixing:
rms(total) = 0.44617E+02 rms(broyden)= 0.44617E+02
rms(prec ) = 0.44629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
1.7104 1.7104 0.7763 0.9763 0.9763 0.6062 0.6062 0.4146 0.4146 0.2909
0.4167 0.4167 0.4405 0.4112 0.4112 0.3555 0.3555 0.2942 0.2942 0.2303
0.2303 0.2300 0.2300 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2737.20620151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.11768486
PAW double counting = 3504052.35469952 -3503501.42206369
entropy T*S EENTRO = 0.00290821
eigenvalues EBANDS = -729.43757942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.21129397 eV
energy without entropy = 945.20838576 energy(sigma->0) = 945.21032456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3227169E-01 (-0.7400589E-02)
number of electron 135.9999993 magnetization -1.8192901
augmentation part -7.8044861 magnetization 1.0869742
Broyden mixing:
rms(total) = 0.44797E+02 rms(broyden)= 0.44797E+02
rms(prec ) = 0.44809E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
1.7283 1.7283 0.7740 0.9829 0.9829 0.5252 0.5252 0.4214 0.4214 0.4196
0.4196 0.4113 0.4113 0.4482 0.4082 0.4082 0.3477 0.3477 0.2893 0.2893
0.2306 0.2306 0.2396 0.2396 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2737.14532384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.14921198
PAW double counting = 3502496.43072623 -3501945.49691699
entropy T*S EENTRO = 0.00343787
eigenvalues EBANDS = -729.50090473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.17902228 eV
energy without entropy = 945.17558441 energy(sigma->0) = 945.17787632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.6429957E+00 (-0.2230609E-01)
number of electron 135.9999993 magnetization -1.8615587
augmentation part -7.7908294 magnetization 1.2370464
Broyden mixing:
rms(total) = 0.44850E+02 rms(broyden)= 0.44850E+02
rms(prec ) = 0.44861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5568
1.7628 1.7628 0.7746 0.9600 0.9600 0.6893 0.6893 0.5432 0.5432 0.5366
0.5366 0.3976 0.3976 0.4408 0.4148 0.4148 0.3734 0.3734 0.2961 0.2961
0.2626 0.2626 0.2299 0.2299 0.1958 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2737.98249085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.46356025
PAW double counting = 3471856.02693298 -3471305.10520593
entropy T*S EENTRO = 0.00448565
eigenvalues EBANDS = -728.69535936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.82201795 eV
energy without entropy = 945.81753230 energy(sigma->0) = 945.82052274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3049426E-02 (-0.3395993E+00)
number of electron 135.9999992 magnetization -1.8381013
augmentation part -7.7332598 magnetization 1.5144115
Broyden mixing:
rms(total) = 0.44285E+02 rms(broyden)= 0.44285E+02
rms(prec ) = 0.44296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5739
1.7771 1.7771 0.7786 0.8490 0.8490 0.9401 0.9401 0.6510 0.6510 0.5515
0.5515 0.3893 0.3893 0.4176 0.4176 0.4585 0.3935 0.3935 0.3033 0.3033
0.3003 0.3003 0.2295 0.2295 0.2609 0.2609 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2738.54218351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.34264559
PAW double counting = 3462772.87281393 -3462221.95350776
entropy T*S EENTRO = 0.01471151
eigenvalues EBANDS = -728.26133691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.82506738 eV
energy without entropy = 945.81035587 energy(sigma->0) = 945.82016354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1662429E+01 (-0.1589946E+00)
number of electron 135.9999992 magnetization -2.5384136
augmentation part -7.7287517 magnetization 1.3212079
Broyden mixing:
rms(total) = 0.42804E+02 rms(broyden)= 0.42804E+02
rms(prec ) = 0.42815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
1.8853 1.8853 0.9234 0.9234 0.7842 0.9417 0.9417 0.9832 0.9832 0.5272
0.5272 0.4941 0.4941 0.3856 0.3856 0.4165 0.4165 0.4373 0.3851 0.3851
0.2918 0.2918 0.3227 0.3227 0.2295 0.2295 0.2292 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2738.05500970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.70489593
PAW double counting = 3535408.59988621 -3534857.65321018
entropy T*S EENTRO = -0.00931521
eigenvalues EBANDS = -729.05203221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.16263871 eV
energy without entropy = 944.17195392 energy(sigma->0) = 944.16574378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2950524E+01 (-0.2381081E+00)
number of electron 135.9999991 magnetization -3.2085855
augmentation part -7.7135581 magnetization 0.8392128
Broyden mixing:
rms(total) = 0.42565E+02 rms(broyden)= 0.42565E+02
rms(prec ) = 0.42576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
1.9612 1.9612 0.9335 0.9335 0.7849 1.0041 1.0041 1.0366 1.0366 0.5258
0.5258 0.5130 0.5130 0.3867 0.3867 0.4644 0.4644 0.4502 0.3931 0.3931
0.2910 0.2910 0.3143 0.3143 0.2899 0.2294 0.2294 0.2333 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2744.84789232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.79892842
PAW double counting = 3536822.43246796 -3536271.53683519
entropy T*S EENTRO = -0.00118557
eigenvalues EBANDS = -724.17167968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.11316249 eV
energy without entropy = 947.11434806 energy(sigma->0) = 947.11355768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4055645E+01 (-0.2405063E+00)
number of electron 135.9999991 magnetization -2.4785516
augmentation part -7.7121835 magnetization 2.0430195
Broyden mixing:
rms(total) = 0.42166E+02 rms(broyden)= 0.42166E+02
rms(prec ) = 0.42181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.0053 2.0053 0.9506 0.9506 0.7834 1.0294 1.0294 1.0180 1.0180 0.5287
0.5260 0.5260 0.5229 0.5229 0.3865 0.3865 0.4965 0.4965 0.4195 0.4195
0.4524 0.2923 0.2923 0.3238 0.3238 0.3218 0.2295 0.2295 0.2310 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2751.05576691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.21748782
PAW double counting = 3454314.37661622 -3453763.55967448
entropy T*S EENTRO = -0.00922557
eigenvalues EBANDS = -720.40286943
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.16880772 eV
energy without entropy = 951.17803329 energy(sigma->0) = 951.17188291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6648761E+01 (-0.3852340E+00)
number of electron 135.9999991 magnetization -1.8855254
augmentation part -7.7259561 magnetization 2.4045063
Broyden mixing:
rms(total) = 0.37037E+02 rms(broyden)= 0.37037E+02
rms(prec ) = 0.37051E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
1.9970 1.9970 0.9450 0.9450 1.0298 1.0298 0.7815 1.0092 1.0092 0.6517
0.5260 0.5260 0.5242 0.5242 0.3865 0.3865 0.4974 0.4974 0.4180 0.4180
0.4518 0.2923 0.2923 0.3235 0.3235 0.3208 0.2295 0.2295 0.2311 0.1329
0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2749.75682812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.45431000
PAW double counting = 3803478.70295896 -3802927.79978895
entropy T*S EENTRO = -0.01513547
eigenvalues EBANDS = -720.19406575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.52004639 eV
energy without entropy = 944.53518185 energy(sigma->0) = 944.52509154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2924416E+01 (-0.2114198E+00)
number of electron 135.9999992 magnetization -1.6498094
augmentation part -7.7889737 magnetization 1.7758650
Broyden mixing:
rms(total) = 0.34996E+02 rms(broyden)= 0.34996E+02
rms(prec ) = 0.35009E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
2.0051 2.0051 1.1135 0.9423 0.9423 0.7869 1.0514 1.0514 1.0013 1.0013
0.5259 0.5259 0.5214 0.5214 0.3865 0.3865 0.4777 0.4777 0.3397 0.3397
0.4537 0.4173 0.4173 0.2925 0.2925 0.3241 0.3241 0.3244 0.2295 0.2295
0.2308 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2745.68946226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.98494714
PAW double counting = 3863032.19026033 -3862481.22096095
entropy T*S EENTRO = -0.02182670
eigenvalues EBANDS = -722.71464819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.59563081 eV
energy without entropy = 941.61745750 energy(sigma->0) = 941.60290637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9923129E+00 (-0.1728054E+00)
number of electron 135.9999992 magnetization -1.3342093
augmentation part -7.8085832 magnetization 1.4557848
Broyden mixing:
rms(total) = 0.35045E+02 rms(broyden)= 0.35045E+02
rms(prec ) = 0.35057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
1.7108 2.0754 2.0754 0.9608 0.9608 0.7860 1.0729 1.0729 0.9692 0.9692
0.5259 0.5259 0.5527 0.5527 0.5194 0.5194 0.3866 0.3866 0.4827 0.4827
0.4344 0.4344 0.4411 0.2925 0.2925 0.3247 0.3247 0.3196 0.3196 0.2295
0.2295 0.2306 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2743.08298490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.63029871
PAW double counting = 3854353.54931237 -3853802.54504653
entropy T*S EENTRO = -0.00890392
eigenvalues EBANDS = -724.71597610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.60331793 eV
energy without entropy = 940.61222185 energy(sigma->0) = 940.60628591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3196836E+01 (-0.2327377E+00)
number of electron 135.9999993 magnetization -1.1858502
augmentation part -7.8177002 magnetization 1.1516421
Broyden mixing:
rms(total) = 0.34829E+02 rms(broyden)= 0.34829E+02
rms(prec ) = 0.34840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6621
2.0981 2.0943 2.0943 0.9655 0.9655 0.7859 1.0874 1.0874 0.9377 0.9377
0.5259 0.5259 0.6498 0.6498 0.5357 0.5357 0.3866 0.3866 0.4811 0.4811
0.4520 0.4134 0.4134 0.2928 0.2928 0.3217 0.3217 0.3235 0.3236 0.3236
0.2295 0.2295 0.2308 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2741.45820039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.34141697
PAW double counting = 3827293.12107409 -3826742.06663829
entropy T*S EENTRO = -0.00560871
eigenvalues EBANDS = -725.87994365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.40648179 eV
energy without entropy = 937.41209050 energy(sigma->0) = 937.40835136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8301513E+00 (-0.1153153E+00)
number of electron 135.9999993 magnetization -1.1001407
augmentation part -7.8177194 magnetization 1.1491747
Broyden mixing:
rms(total) = 0.34880E+02 rms(broyden)= 0.34880E+02
rms(prec ) = 0.34890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
1.9315 2.0889 2.0889 0.9620 0.9620 1.0929 1.0929 0.7860 0.9251 0.9251
0.5259 0.5259 0.6295 0.6295 0.3117 0.5340 0.5340 0.3867 0.3867 0.4949
0.4949 0.4566 0.4080 0.4080 0.2927 0.2927 0.3562 0.3562 0.3252 0.3252
0.3262 0.2295 0.2295 0.2307 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2741.15621093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.35168439
PAW double counting = 3813534.32378492 -3812983.25947138
entropy T*S EENTRO = -0.00284570
eigenvalues EBANDS = -726.01445776
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.57633047 eV
energy without entropy = 936.57917617 energy(sigma->0) = 936.57727904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5585317E+00 (-0.1270066E+00)
number of electron 135.9999993 magnetization -0.5194174
augmentation part -7.8145081 magnetization 1.7421925
Broyden mixing:
rms(total) = 0.34696E+02 rms(broyden)= 0.34696E+02
rms(prec ) = 0.34706E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
2.4122 2.0829 2.0829 0.9691 0.9691 0.7859 1.0648 1.0648 0.9604 0.9604
0.6433 0.6433 0.5260 0.5260 0.5441 0.5441 0.5184 0.5184 0.3867 0.3867
0.5107 0.5107 0.4603 0.4185 0.4185 0.3780 0.3780 0.2926 0.2926 0.3263
0.3263 0.3294 0.2295 0.2295 0.2307 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2741.88174563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.96354299
PAW double counting = 3820037.75717258 -3819486.70030914
entropy T*S EENTRO = -0.00230573
eigenvalues EBANDS = -725.11162259
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.13486221 eV
energy without entropy = 937.13716794 energy(sigma->0) = 937.13563079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2417882E+01 (-0.8381265E+00)
number of electron 135.9999993 magnetization -0.2216218
augmentation part -7.8116384 magnetization 1.3333197
Broyden mixing:
rms(total) = 0.33189E+02 rms(broyden)= 0.33189E+02
rms(prec ) = 0.33197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
2.5339 2.0648 2.0648 0.9699 0.9699 0.7859 1.0726 1.0726 0.9421 0.9421
0.7435 0.7435 0.5260 0.5260 0.5826 0.5826 0.5248 0.5248 0.5312 0.5312
0.3867 0.3867 0.4118 0.4118 0.4551 0.3784 0.3784 0.2926 0.2926 0.3257
0.3257 0.3277 0.2295 0.2295 0.1329 0.2306 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2742.19052058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.17204975
PAW double counting = 3921682.29873723 -3921131.23289830
entropy T*S EENTRO = 0.00439997
eigenvalues EBANDS = -723.19214034
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.55274394 eV
energy without entropy = 939.54834397 energy(sigma->0) = 939.55127729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1059091E+01 (-0.3390147E+00)
number of electron 135.9999993 magnetization -0.1669310
augmentation part -7.8195265 magnetization 0.9439769
Broyden mixing:
rms(total) = 0.32889E+02 rms(broyden)= 0.32889E+02
rms(prec ) = 0.32896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
2.4716 2.0793 2.0793 0.9641 0.9641 0.8650 0.7857 1.0351 1.0351 0.8504
0.8504 0.9626 0.9626 0.5260 0.5260 0.5590 0.5590 0.5058 0.5058 0.5563
0.5563 0.3867 0.3867 0.4142 0.4142 0.4536 0.4042 0.4042 0.2926 0.2926
0.3258 0.3258 0.3676 0.3346 0.2295 0.2295 0.2307 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2740.82338729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.54475995
PAW double counting = 3896319.01304599 -3895767.93716393
entropy T*S EENTRO = 0.02982504
eigenvalues EBANDS = -724.28112265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.49365292 eV
energy without entropy = 938.46382788 energy(sigma->0) = 938.48371124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5849300E+00 (-0.1421712E+00)
number of electron 135.9999993 magnetization -0.3179050
augmentation part -7.8231480 magnetization 0.8688974
Broyden mixing:
rms(total) = 0.32233E+02 rms(broyden)= 0.32233E+02
rms(prec ) = 0.32240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
1.9955 1.9955 2.0465 2.0465 0.9638 0.9638 0.7858 1.0677 1.0677 0.9272
0.9272 0.9453 0.9453 0.5260 0.5260 0.5723 0.5723 0.5108 0.5108 0.5545
0.5545 0.3867 0.3867 0.4121 0.4121 0.4641 0.4211 0.4211 0.2926 0.2926
0.3669 0.3669 0.3263 0.3263 0.3307 0.2295 0.2295 0.2307 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2740.60076608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.12053948
PAW double counting = 3974567.23154497 -3974016.13438320
entropy T*S EENTRO = 0.01786522
eigenvalues EBANDS = -724.52221418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.90872296 eV
energy without entropy = 937.89085774 energy(sigma->0) = 937.90276789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1708935E+01 (-0.1335751E+00)
number of electron 135.9999993 magnetization -0.3215413
augmentation part -7.8244767 magnetization 1.4414657
Broyden mixing:
rms(total) = 0.32063E+02 rms(broyden)= 0.32063E+02
rms(prec ) = 0.32070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.2410 2.2410 2.0235 2.0235 1.1434 1.1434 0.9653 0.9653 0.7859 0.9549
0.9549 0.9116 0.9116 0.5259 0.5259 0.5911 0.5911 0.5598 0.5598 0.3867
0.3867 0.5060 0.5060 0.4100 0.4100 0.4616 0.4114 0.4114 0.3972 0.3972
0.2926 0.2926 0.3259 0.3259 0.3637 0.3339 0.2295 0.2295 0.2307 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2740.18434207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.36783394
PAW double counting = 3990770.28749415 -3990219.18704646
entropy T*S EENTRO = 0.00652874
eigenvalues EBANDS = -725.39222820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.19978794 eV
energy without entropy = 936.19325920 energy(sigma->0) = 936.19761169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1507465E+00 (-0.1272663E+00)
number of electron 135.9999993 magnetization -0.3715065
augmentation part -7.8311924 magnetization 1.2861692
Broyden mixing:
rms(total) = 0.32076E+02 rms(broyden)= 0.32076E+02
rms(prec ) = 0.32082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
2.5444 2.5444 2.0005 2.0005 1.2176 1.2176 0.9661 0.9661 0.7859 0.9910
0.9910 0.8804 0.8804 0.5259 0.5259 0.6147 0.6147 0.5731 0.5731 0.3867
0.3867 0.5199 0.5199 0.4213 0.4213 0.4079 0.4079 0.4664 0.3996 0.3996
0.2926 0.2926 0.3720 0.3720 0.3262 0.3262 0.3311 0.2295 0.2295 0.2307
0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2737.59917246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.74600399
PAW double counting = 4027848.44567914 -4027297.32633883
entropy T*S EENTRO = 0.00388030
eigenvalues EBANDS = -727.46472548
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.35053440 eV
energy without entropy = 936.34665410 energy(sigma->0) = 936.34924096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3322634E+00 (-0.1076029E+00)
number of electron 135.9999993 magnetization -0.7504327
augmentation part -7.8329886 magnetization 0.8849738
Broyden mixing:
rms(total) = 0.32088E+02 rms(broyden)= 0.32088E+02
rms(prec ) = 0.32093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
2.7445 2.7445 2.0334 2.0334 1.2255 1.2255 0.9665 0.9665 0.7859 1.0289
1.0289 0.8797 0.8797 0.5259 0.5259 0.6392 0.6392 0.5345 0.5345 0.5120
0.5120 0.3867 0.3867 0.5200 0.5200 0.4369 0.4369 0.4089 0.4089 0.4691
0.4083 0.4083 0.3961 0.2926 0.2926 0.3261 0.3261 0.3323 0.2295 0.2295
0.2307 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2736.59218385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.61845020
PAW double counting = 4090832.20257170 -4090281.07295526
entropy T*S EENTRO = 0.01137632
eigenvalues EBANDS = -728.28477660
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.68279783 eV
energy without entropy = 936.67142150 energy(sigma->0) = 936.67900572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1117029E+01 (-0.1203332E+00)
number of electron 135.9999993 magnetization -2.5676378
augmentation part -7.8285986 magnetization -0.7301152
Broyden mixing:
rms(total) = 0.31904E+02 rms(broyden)= 0.31904E+02
rms(prec ) = 0.31910E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7648
3.2417 3.2417 2.0993 2.0993 1.2880 1.2880 0.9667 0.9667 0.7859 1.0765
1.0765 0.9233 0.9233 0.7452 0.7452 0.5259 0.5259 0.5750 0.5750 0.5756
0.5756 0.5228 0.5228 0.3867 0.3867 0.4479 0.4479 0.4150 0.4150 0.4269
0.4269 0.4432 0.4169 0.4169 0.2926 0.2926 0.3261 0.3261 0.3320 0.2295
0.2295 0.2307 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2737.16188090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.28733420
PAW double counting = 4098845.69816619 -4098294.56910490
entropy T*S EENTRO = 0.01183161
eigenvalues EBANDS = -727.92906714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.79982636 eV
energy without entropy = 937.78799475 energy(sigma->0) = 937.79588249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1526184E+02 (-0.3003849E+01)
number of electron 135.9999993 magnetization -3.2389630
augmentation part -7.8050300 magnetization -1.4757377
Broyden mixing:
rms(total) = 0.28529E+02 rms(broyden)= 0.28529E+02
rms(prec ) = 0.28535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7523
3.2650 3.2650 2.0881 2.0881 1.2811 1.2811 0.9667 0.9667 0.7859 1.0799
1.0799 0.9377 0.9377 0.7596 0.7596 0.5259 0.5259 0.5775 0.5775 0.5725
0.5725 0.5319 0.5319 0.3867 0.3867 0.4415 0.4415 0.4147 0.4147 0.4228
0.4228 0.4379 0.4098 0.4098 0.2926 0.2926 0.3261 0.3261 0.3320 0.2295
0.2295 0.2307 0.1329 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2738.02423607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.71221322
PAW double counting = 4451789.13456272 -4451237.93947260
entropy T*S EENTRO = 0.02210428
eigenvalues EBANDS = -727.45629807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.06166275 eV
energy without entropy = 953.03955847 energy(sigma->0) = 953.05429466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3733370E+01 (-0.9492812E+00)
number of electron 135.9999991 magnetization -11.3416167
augmentation part -7.7788672 magnetization -9.0169021
Broyden mixing:
rms(total) = 0.28194E+02 rms(broyden)= 0.28194E+02
rms(prec ) = 0.28202E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
3.0573 1.5343 1.5343 1.8417 0.9884 1.2618 1.2618 1.0138 1.0138 1.1082
0.7709 0.7709 0.4226 0.4226 0.1542 0.5927 0.5927 0.7203 0.7203 0.5648
0.5648 0.1353 0.1353 0.4900 0.4900 0.4208 0.4208 0.3503 0.3503 0.5010
0.5010 0.4943 0.3761 0.3761 0.2259 0.2259 0.3857 0.3857 0.2910 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2738.53749102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.07214222
PAW double counting = 4407444.24515525 -4406893.04420284
entropy T*S EENTRO = -0.00218085
eigenvalues EBANDS = -727.83132078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.79503325 eV
energy without entropy = 956.79721409 energy(sigma->0) = 956.79576019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.9371043E+02 (-0.1574696E+02)
number of electron 135.9999990 magnetization -10.8495263
augmentation part -7.5928226 magnetization -8.5345979
Broyden mixing:
rms(total) = 0.44705E+02 rms(broyden)= 0.44705E+02
rms(prec ) = 0.44768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
3.0525 1.5567 1.5567 1.8621 1.0285 1.2678 1.2678 0.9658 0.9658 1.0146
1.0146 0.7568 0.7568 0.4384 0.4384 0.5695 0.5695 0.1142 0.1142 0.5740
0.5740 0.5022 0.5022 0.4036 0.4036 0.1286 0.1286 0.3817 0.3817 0.5455
0.5455 0.4921 0.4921 0.4045 0.4045 0.3880 0.3696 0.3696 0.2584 0.2447
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2801.61606452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -112.41752591
PAW double counting = 4082162.07504663 -4081613.36394563
entropy T*S EENTRO = 0.02401185
eigenvalues EBANDS = -697.23327325
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1050.50546488 eV
energy without entropy = 1050.48145303 energy(sigma->0) = 1050.49746093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5785487E+01 (-0.3261827E+01)
number of electron 135.9999990 magnetization -10.6821279
augmentation part -7.6963009 magnetization -8.7459703
Broyden mixing:
rms(total) = 0.44700E+02 rms(broyden)= 0.44700E+02
rms(prec ) = 0.44765E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
3.0193 1.4282 1.4282 1.2671 1.6500 1.2617 1.2617 0.9930 0.9930 1.0201
1.0201 0.7616 0.7616 0.4413 0.4413 0.6493 0.6493 0.5232 0.5232 0.1208
0.1208 0.5098 0.5098 0.4399 0.4399 0.0081 0.1249 0.1249 0.5237 0.5237
0.3563 0.3563 0.4932 0.4932 0.4140 0.4140 0.3950 0.3619 0.3619 0.2386
0.2572 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2801.40333141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -115.55712466
PAW double counting = 4032953.33410142 -4032403.90913674
entropy T*S EENTRO = 0.00350633
eigenvalues EBANDS = -700.78525283
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1044.71997783 eV
energy without entropy = 1044.71647150 energy(sigma->0) = 1044.71880905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1398288E+01 (-0.3138223E+00)
number of electron 135.9999990 magnetization -10.6761659
augmentation part -7.7028885 magnetization -8.8492175
Broyden mixing:
rms(total) = 0.44408E+02 rms(broyden)= 0.44408E+02
rms(prec ) = 0.44474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
2.7768 1.8480 1.1737 1.1737 1.5585 1.2656 1.2656 0.9967 0.9967 1.0177
1.0177 0.7606 0.7606 0.4144 0.4144 0.6579 0.6579 0.5122 0.5122 0.0523
0.0490 0.0879 0.0879 0.5293 0.5293 0.1340 0.1340 0.4094 0.4094 0.5376
0.5376 0.4963 0.4963 0.4295 0.4295 0.3523 0.3523 0.3984 0.3505 0.3505
0.2541 0.2541 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2800.73677364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -118.03003883
PAW double counting = 4025057.43838116 -4024504.71843640
entropy T*S EENTRO = 0.00481682
eigenvalues EBANDS = -700.87689869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1046.11826614 eV
energy without entropy = 1046.11344932 energy(sigma->0) = 1046.11666053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2153790E+01 (-0.3893442E-01)
number of electron 135.9999990 magnetization -10.0814642
augmentation part -7.7016643 magnetization -8.2246266
Broyden mixing:
rms(total) = 0.44703E+02 rms(broyden)= 0.44703E+02
rms(prec ) = 0.44769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
2.7127 1.9265 1.5834 1.1220 1.1220 1.2736 1.2736 0.9866 0.9866 1.0236
1.0236 0.7558 0.7558 0.4386 0.4386 0.6673 0.6673 0.1913 0.5106 0.5106
0.1236 0.5333 0.5333 0.1664 0.1664 0.5434 0.5434 0.4238 0.4238 0.4973
0.4973 0.1304 0.1304 0.4182 0.4182 0.3442 0.3442 0.4034 0.3441 0.3441
0.1445 0.2402 0.2570 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2800.53824881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -118.82130178
PAW double counting = 4048272.40337871 -4047720.87690364
entropy T*S EENTRO = 0.00462791
eigenvalues EBANDS = -701.24429183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1043.96447626 eV
energy without entropy = 1043.95984835 energy(sigma->0) = 1043.96293362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3153674E+01 (-0.1246328E+00)
number of electron 135.9999990 magnetization -2.9303626
augmentation part -7.7046158 magnetization -1.1371939
Broyden mixing:
rms(total) = 0.43616E+02 rms(broyden)= 0.43616E+02
rms(prec ) = 0.43681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.4776 1.8523 1.8523 1.6681 1.6681 1.3423 1.3423 0.4433 0.8309 0.8309
0.5237 0.5237 0.2772 0.2772 0.6040 0.6040 0.6013 0.6013 0.4562 0.4562
0.1179 0.5088 0.5088 0.1272 0.1272 0.4956 0.4956 0.4941 0.4941 0.4387
0.4387 0.1307 0.1307 0.3726 0.3726 0.2459 0.2459 0.2881 0.1319 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.94942802
-Hartree energ DENC = -2801.10934217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -121.94942763
PAW double counting = 3928388.03742740 -3927838.58033389
entropy T*S EENTRO = 0.01290896
eigenvalues EBANDS = -698.63764625
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1040.81080214 eV
energy without entropy = 1040.79789318 energy(sigma->0) = 1040.80649915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
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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 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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