vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 14:25:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.929 0.529 0.109- 19 2.31 14 2.39 3 2.42
2 0.853 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.195- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.096 0.282 0.333- 18 2.29 2 2.34 7 2.35 8 2.65
5 0.818 0.334 0.026- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.082 0.334 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.62 4 2.65
9 0.831 0.545 0.519- 27 2.37 11 2.37 6 2.61
10 0.772 0.245 0.883- 5 2.37 28 2.39 12 2.40 31 2.46
11 0.061 0.512 0.652- 16 2.36 9 2.37 25 2.41 6 2.42
12 0.015 0.206 0.764- 26 2.34 10 2.40 15 2.52
13 0.903 0.311 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.445 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.324 0.737- 29 2.33 16 2.39 13 2.40 26 2.51 12 2.52
16 0.099 0.435 0.818- 14 2.33 30 2.35 11 2.36 15 2.39
17 0.422 0.462 0.121- 19 2.29 30 2.32 3 2.35 23 2.51
18 0.366 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.62
19 0.688 0.484 0.209- 17 2.29 1 2.31 24 2.34
20 0.645 0.313 0.341- 18 2.35 23 2.35 24 2.40 2 2.43
21 0.326 0.319 0.010- 26 2.34 7 2.34 23 2.38 30 2.38
22 0.436 0.437 0.521- 24 2.37 8 2.38 29 2.45 27 2.47 25 2.50
23 0.563 0.347 0.142- 5 2.34 20 2.35 21 2.38 17 2.51
24 0.693 0.429 0.400- 19 2.34 22 2.37 6 2.40 20 2.40
25 0.317 0.555 0.550- 35 1.79 11 2.41 22 2.50 27 2.55
26 0.276 0.232 0.866- 21 2.34 12 2.34 28 2.40 15 2.51
27 0.599 0.517 0.654- 35 1.66 32 2.35 9 2.37 22 2.47 25 2.55
28 0.538 0.210 0.751- 10 2.39 26 2.40 31 2.53
29 0.398 0.328 0.625- 18 2.33 15 2.33 31 2.38 22 2.45
30 0.369 0.428 0.919- 32 2.32 17 2.32 16 2.35 21 2.38
31 0.672 0.327 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.632 0.437 0.815- 30 2.32 14 2.35 27 2.35 31 2.38
33 0.656 0.694 0.629-
34 0.652 0.705 0.558-
35 0.455 0.579 0.675- 27 1.66 25 1.79
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)
0.929386930 0.528628370 0.108865220
0.852586630 0.233108560 0.428384030
0.136155510 0.448362070 0.195046310
0.095945080 0.282350210 0.332564980
0.818012640 0.334307330 0.025886230
0.957318320 0.421906980 0.518167730
0.081677120 0.333698590 0.136899850
0.198663530 0.407347610 0.389769040
0.831083030 0.545382000 0.518685570
0.771728050 0.244650570 0.883376480
0.060670050 0.511614280 0.651794200
0.015123490 0.205612440 0.763995830
0.902735140 0.310636290 0.592962380
0.864921280 0.445178890 0.954623340
0.138121700 0.323559490 0.736987590
0.098511250 0.435286190 0.818161300
0.421819160 0.461758390 0.121226020
0.365566930 0.292586410 0.421221050
0.688449640 0.484150530 0.208683710
0.645183650 0.313133180 0.341151200
0.325699810 0.318631620 0.009849670
0.435896430 0.437486360 0.521048570
0.562626530 0.347309290 0.141834640
0.693357900 0.429482650 0.400207320
0.316843980 0.554667100 0.549902830
0.275878120 0.232108920 0.865952070
0.599361580 0.517126600 0.654061380
0.538349200 0.210233180 0.751197730
0.398065580 0.327650330 0.624833540
0.369101520 0.427724290 0.919187490
0.671953400 0.326989320 0.728364780
0.631797140 0.437393930 0.814527470
0.656011550 0.694145920 0.629241690
0.651700170 0.705149150 0.558003740
0.455158170 0.579315020 0.675227200
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= 104
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 36
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)
0.92938693 0.52862837 0.10886522
0.85258663 0.23310856 0.42838403
0.13615551 0.44836207 0.19504631
0.09594508 0.28235021 0.33256498
0.81801264 0.33430733 0.02588623
0.95731832 0.42190698 0.51816773
0.08167712 0.33369859 0.13689985
0.19866353 0.40734761 0.38976904
0.83108303 0.54538200 0.51868557
0.77172805 0.24465057 0.88337648
0.06067005 0.51161428 0.65179420
0.01512349 0.20561244 0.76399583
0.90273514 0.31063629 0.59296238
0.86492128 0.44517889 0.95462334
0.13812170 0.32355949 0.73698759
0.09851125 0.43528619 0.81816130
0.42181916 0.46175839 0.12122602
0.36556693 0.29258641 0.42122105
0.68844964 0.48415053 0.20868371
0.64518365 0.31313318 0.34115120
0.32569981 0.31863162 0.00984967
0.43589643 0.43748636 0.52104857
0.56262653 0.34730929 0.14183464
0.69335790 0.42948265 0.40020732
0.31684398 0.55466710 0.54990283
0.27587812 0.23210892 0.86595207
0.59936158 0.51712660 0.65406138
0.53834920 0.21023318 0.75119773
0.39806558 0.32765033 0.62483354
0.36910152 0.42772429 0.91918749
0.67195340 0.32698932 0.72836478
0.63179714 0.43739393 0.81452747
0.65601155 0.69414592 0.62924169
0.65170017 0.70514915 0.55800374
0.45515817 0.57931502 0.67522720
position of ions in cartesian coordinates (Angst):
7.12198498 10.39447250 1.17980069
6.53345660 4.58363693 4.64250911
1.04337329 8.81618822 2.11376757
0.73523674 5.55188041 3.60409316
6.26851266 6.57351846 0.28053580
7.33602602 8.29599914 5.61551841
0.62589994 6.56154875 1.48361927
1.52237850 8.00971679 4.22402843
6.36867237 10.72390080 5.62113038
5.91382922 4.81058862 9.57338059
0.46492066 10.05992275 7.06366321
0.11589282 4.04297797 8.27962145
6.91774965 6.10807243 6.42608748
6.62797826 8.75359703 10.34550134
1.05844040 6.36218261 7.98692613
0.75490156 8.55907588 8.86662673
3.23244240 9.07960140 1.31375790
2.80137594 5.75315584 4.56488204
5.27565844 9.51990029 2.26155962
4.94410683 6.15716903 3.69714425
2.49587021 6.26528541 0.10674343
3.34031793 8.60233805 5.64673883
4.31146336 6.82917730 1.53709887
5.31327092 8.44496030 4.33715078
2.42800710 10.90647465 5.95943994
2.11408162 4.56398090 9.38454773
4.59296772 10.16831205 7.08823323
4.12542375 4.13383604 8.14092511
3.05041635 6.44262120 6.77148353
2.82846186 8.41038549 9.96147382
5.14924610 6.42962370 7.89347850
4.84152466 8.60052058 8.82724597
5.02708211 13.64906064 6.81925580
4.99404357 13.86541825 6.04723161
3.48792257 11.39112917 7.31761273
--------------------------------------------------------------------------------------------------------
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 655275. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 4136 (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 : 1664
total energy-change (2. order) : 0.6081863E+03 (-0.3898412E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12294.35182689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.22021949
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00278788
eigenvalues EBANDS = -185.93994779
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.18634209 eV
energy without entropy = 608.18355421 energy(sigma->0) = 608.18541280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.6957824E+03 (-0.6605371E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12294.35182689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.22021949
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02219169
eigenvalues EBANDS = -881.69740180
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.59609149 eV
energy without entropy = -87.57389980 energy(sigma->0) = -87.58869426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.7526465E+02 (-0.7350032E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12294.35182689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.22021949
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02391075
eigenvalues EBANDS = -956.96032956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.86073830 eV
energy without entropy = -162.83682756 energy(sigma->0) = -162.85276805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3053855E+01 (-0.3032703E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12294.35182689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.22021949
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02535401
eigenvalues EBANDS = -960.01274148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.91459349 eV
energy without entropy = -165.88923947 energy(sigma->0) = -165.90614215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1395513E+00 (-0.1394784E+00)
number of electron 136.0000039 magnetization 30.2897072
augmentation part -6.9916976 magnetization 27.1129535
Broyden mixing:
rms(total) = 0.25333E+01 rms(broyden)= 0.25332E+01
rms(prec ) = 0.26702E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12294.35182689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.22021949
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02548911
eigenvalues EBANDS = -960.15215770
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.05414481 eV
energy without entropy = -166.02865570 energy(sigma->0) = -166.04564844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1029679E+04 (-0.7858524E+03)
number of electron 136.0000044 magnetization 29.9257948
augmentation part -7.0467923 magnetization 30.1223235
Broyden mixing:
rms(total) = 0.71093E+01 rms(broyden)= 0.69859E+01
rms(prec ) = 0.75144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0392
0.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12401.43904148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.07640107
PAW double counting = 6197.76251074 -5638.35597106
entropy T*S EENTRO = 0.00546185
eigenvalues EBANDS = -1898.95488146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1195.73305460 eV
energy without entropy = -1195.73851645 energy(sigma->0) = -1195.73487522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1070391E+04 (-0.5683108E+03)
number of electron 136.0000031 magnetization 25.3209655
augmentation part -7.1076788 magnetization 23.0382316
Broyden mixing:
rms(total) = 0.20433E+01 rms(broyden)= 0.17406E+01
rms(prec ) = 0.17984E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4298
0.7745 0.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12394.64855343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.77795297
PAW double counting = 6402.37024429 -5841.43272297
entropy T*S EENTRO = -0.00766743
eigenvalues EBANDS = -843.17110979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.34249443 eV
energy without entropy = -125.33482700 energy(sigma->0) = -125.33993862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1947796E+01 (-0.4259983E+01)
number of electron 136.0000031 magnetization 20.4958576
augmentation part -7.0776495 magnetization 18.0716637
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11505E+01
rms(prec ) = 0.11737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
1.5094 0.0804 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12448.98636620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.23023699
PAW double counting = 9600.04999649 -9040.98535210
entropy T*S EENTRO = -0.02598443
eigenvalues EBANDS = -793.43761516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.29029051 eV
energy without entropy = -127.26430608 energy(sigma->0) = -127.28162903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1252749E+02 (-0.2528868E+01)
number of electron 136.0000031 magnetization 18.3723284
augmentation part -6.9966117 magnetization 16.0058313
Broyden mixing:
rms(total) = 0.90828E+00 rms(broyden)= 0.90712E+00
rms(prec ) = 0.92356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
1.5908 0.0804 0.6180 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12490.41250476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.23593552
PAW double counting = 12291.73451364 -11733.53784039
entropy T*S EENTRO = -0.02763869
eigenvalues EBANDS = -759.66364168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.81777954 eV
energy without entropy = -139.79014085 energy(sigma->0) = -139.80856664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5793119E+01 (-0.6730898E+00)
number of electron 136.0000032 magnetization 13.9412718
augmentation part -6.9813266 magnetization 11.9913450
Broyden mixing:
rms(total) = 0.70247E+00 rms(broyden)= 0.70241E+00
rms(prec ) = 0.71582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
1.8334 0.0804 0.9468 0.9468 0.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12502.68525428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.18044469
PAW double counting = 12789.69928199 -12231.81072899
entropy T*S EENTRO = -0.02693961
eigenvalues EBANDS = -750.93208117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.61089889 eV
energy without entropy = -145.58395928 energy(sigma->0) = -145.60191902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1158012E+05 (-0.1085304E+05)
number of electron 136.0000046 magnetization 13.8788311
augmentation part -6.7624990 magnetization 3.6535302
Broyden mixing:
rms(total) = 0.64617E+01 rms(broyden)= 0.62676E+01
rms(prec ) = 0.65447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
1.8576 0.9530 0.9530 0.0804 0.5471 0.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12525.87704652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.75757221
PAW double counting = 13445.79561653 -12887.92827030
entropy T*S EENTRO = 0.01703628
eigenvalues EBANDS = -12305.31028872
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11725.73525707 eV
energy without entropy = -11725.75229335 energy(sigma->0) = -11725.74093583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1159467E+05 (-0.4988246E+03)
number of electron 136.0000030 magnetization 12.5591733
augmentation part -6.8106691 magnetization 8.3540308
Broyden mixing:
rms(total) = 0.16132E+01 rms(broyden)= 0.10136E+01
rms(prec ) = 0.10237E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
1.8941 0.9588 0.9588 0.5592 0.0804 0.0404 0.0404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12526.29720890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.19189244
PAW double counting = 13482.30870114 -12924.38440202
entropy T*S EENTRO = 0.01252106
eigenvalues EBANDS = -716.83497569
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.06198897 eV
energy without entropy = -131.07451003 energy(sigma->0) = -131.06616266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2144515E+02 (-0.9169821E+01)
number of electron 136.0000031 magnetization 9.2989362
augmentation part -6.9393624 magnetization 8.0549895
Broyden mixing:
rms(total) = 0.54727E+00 rms(broyden)= 0.48588E+00
rms(prec ) = 0.49123E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
3.0297 1.1591 0.7230 0.7230 0.6014 0.0804 0.2171 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12529.76105346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.40764897
PAW double counting = 14161.93981614 -13604.08887076
entropy T*S EENTRO = 0.00900145
eigenvalues EBANDS = -727.52364916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.50713689 eV
energy without entropy = -152.51613834 energy(sigma->0) = -152.51013737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.7663834E+01 (-0.1209958E+01)
number of electron 136.0000031 magnetization 8.3150977
augmentation part -6.9413948 magnetization 7.9001839
Broyden mixing:
rms(total) = 0.52457E+00 rms(broyden)= 0.52188E+00
rms(prec ) = 0.52739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
3.0139 1.1608 0.8587 0.8587 0.5175 0.5175 0.0804 0.2282 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12536.95735848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.89269048
PAW double counting = 14820.46443759 -14262.58553561
entropy T*S EENTRO = 0.00048590
eigenvalues EBANDS = -724.52557787
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.17097108 eV
energy without entropy = -160.17145698 energy(sigma->0) = -160.17113305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3153968E+01 (-0.1680213E+00)
number of electron 136.0000032 magnetization 4.9310575
augmentation part -6.9244565 magnetization 4.7487389
Broyden mixing:
rms(total) = 0.45043E+00 rms(broyden)= 0.45028E+00
rms(prec ) = 0.45481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
3.2535 2.0130 1.0121 0.8157 0.8157 0.0804 0.5956 0.5956 0.2223 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12532.80686054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.96561532
PAW double counting = 14592.19307134 -14034.23693064
entropy T*S EENTRO = 0.00143406
eigenvalues EBANDS = -729.83530618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.32493941 eV
energy without entropy = -163.32637347 energy(sigma->0) = -163.32541743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4541835E+01 (-0.5305115E+00)
number of electron 136.0000033 magnetization 2.8132086
augmentation part -6.9144371 magnetization 2.8717763
Broyden mixing:
rms(total) = 0.36789E+00 rms(broyden)= 0.36787E+00
rms(prec ) = 0.37340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
4.6566 2.1007 1.0474 1.0474 0.7903 0.7903 0.5742 0.5742 0.0804 0.2229
0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12524.27958998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.59864967
PAW double counting = 14179.53644102 -13621.29153322
entropy T*S EENTRO = 0.02501443
eigenvalues EBANDS = -739.58372524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.86677479 eV
energy without entropy = -167.89178923 energy(sigma->0) = -167.87511294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1879088E+01 (-0.2915935E+03)
number of electron 136.0000032 magnetization 2.8581861
augmentation part -6.9739689 magnetization 1.2014287
Broyden mixing:
rms(total) = 0.81064E+00 rms(broyden)= 0.81047E+00
rms(prec ) = 0.91759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
4.6102 2.1821 1.0734 1.0734 0.7914 0.6741 0.6016 0.6016 0.0804 0.2229
0.0203 0.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12521.33053278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.65283784
PAW double counting = 14061.52397854 -13502.53510259
entropy T*S EENTRO = -0.01195494
eigenvalues EBANDS = -739.30650544
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.98768718 eV
energy without entropy = -165.97573224 energy(sigma->0) = -165.98370220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.5354537E+01 (-0.7263601E+00)
number of electron 136.0000032 magnetization 2.5702758
augmentation part -6.9294656 magnetization 2.5704170
Broyden mixing:
rms(total) = 0.39419E+00 rms(broyden)= 0.39408E+00
rms(prec ) = 0.40388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
4.6932 2.4380 1.1388 1.1388 0.7047 0.7047 0.6134 0.6134 0.0804 0.4416
0.2228 0.0203 0.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12521.51374769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.68788191
PAW double counting = 14046.69559314 -13488.31323174
entropy T*S EENTRO = 0.02438409
eigenvalues EBANDS = -743.87260752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.34222376 eV
energy without entropy = -171.36660785 energy(sigma->0) = -171.35035179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1112994E+01 (-0.2782065E+00)
number of electron 136.0000032 magnetization 2.1505648
augmentation part -6.9276400 magnetization 2.1313602
Broyden mixing:
rms(total) = 0.31397E+00 rms(broyden)= 0.31392E+00
rms(prec ) = 0.32019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
5.1642 2.6013 1.2372 1.2372 0.8169 0.8169 0.5741 0.5741 0.5395 0.0804
0.3845 0.2229 0.0203 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12515.66836554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.35819015
PAW double counting = 13783.59997403 -13225.28617250
entropy T*S EENTRO = 0.02350772
eigenvalues EBANDS = -750.09123876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.45521732 eV
energy without entropy = -172.47872504 energy(sigma->0) = -172.46305323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3716022E+01 (-0.7635707E+00)
number of electron 136.0000033 magnetization 1.9844894
augmentation part -6.9166891 magnetization 1.9501129
Broyden mixing:
rms(total) = 0.50507E+00 rms(broyden)= 0.50487E+00
rms(prec ) = 0.51873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
5.2959 2.6421 1.1926 1.1926 0.8359 0.8359 0.6209 0.6209 0.5217 0.4371
0.0804 0.2230 0.1695 0.0203 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12508.85126914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.98318717
PAW double counting = 13578.34528776 -13019.93533611
entropy T*S EENTRO = 0.02442470
eigenvalues EBANDS = -760.09642750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.17123959 eV
energy without entropy = -176.19566429 energy(sigma->0) = -176.17938116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2459325E+01 (-0.6561246E+00)
number of electron 136.0000032 magnetization 1.4959540
augmentation part -6.9174895 magnetization 1.4736686
Broyden mixing:
rms(total) = 0.29383E+00 rms(broyden)= 0.29368E+00
rms(prec ) = 0.29956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
6.0077 2.7319 1.3129 1.1335 1.1335 0.7982 0.7982 0.7339 0.5893 0.5893
0.4376 0.0804 0.2228 0.1774 0.0203 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12506.80610545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.12076691
PAW double counting = 13544.45864807 -12986.45601129
entropy T*S EENTRO = 0.02403413
eigenvalues EBANDS = -759.13698098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.71191457 eV
energy without entropy = -173.73594869 energy(sigma->0) = -173.71992594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9229562E-01 (-0.2283226E-01)
number of electron 136.0000032 magnetization 1.0909253
augmentation part -6.9226869 magnetization 1.0664446
Broyden mixing:
rms(total) = 0.27292E+00 rms(broyden)= 0.27291E+00
rms(prec ) = 0.27764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
6.3787 2.6784 2.0875 1.1666 1.1666 0.8475 0.8475 0.5788 0.5788 0.5803
0.5803 0.4921 0.0804 0.2229 0.1801 0.0203 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12499.37935494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.50184028
PAW double counting = 13363.77778668 -12805.55196569
entropy T*S EENTRO = 0.02526746
eigenvalues EBANDS = -766.49937130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.80421019 eV
energy without entropy = -173.82947765 energy(sigma->0) = -173.81263268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3373185E+00 (-0.4330345E-02)
number of electron 136.0000032 magnetization 0.9087188
augmentation part -6.9257035 magnetization 0.8887631
Broyden mixing:
rms(total) = 0.25915E+00 rms(broyden)= 0.25915E+00
rms(prec ) = 0.26412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
6.6431 2.6802 2.6802 1.1099 1.1099 0.9333 0.9333 0.7573 0.6372 0.6372
0.5576 0.5576 0.4554 0.0804 0.2228 0.1796 0.0203 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12494.21814912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66591314
PAW double counting = 13244.83723703 -12686.80477555
entropy T*S EENTRO = 0.02547412
eigenvalues EBANDS = -771.64066986
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14152865 eV
energy without entropy = -174.16700277 energy(sigma->0) = -174.15002002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1074551E+00 (-0.1414330E-02)
number of electron 136.0000032 magnetization 0.7736694
augmentation part -6.9283663 magnetization 0.7591076
Broyden mixing:
rms(total) = 0.25129E+00 rms(broyden)= 0.25129E+00
rms(prec ) = 0.25673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
6.7844 3.3950 2.1054 1.1429 1.1429 1.0163 1.0163 0.9933 0.7006 0.7006
0.6340 0.6340 0.5390 0.4755 0.0804 0.2228 0.1796 0.0203 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12491.22004749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74715760
PAW double counting = 13150.88764223 -12592.76954943
entropy T*S EENTRO = 0.02522601
eigenvalues EBANDS = -774.53545515
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03407355 eV
energy without entropy = -174.05929957 energy(sigma->0) = -174.04248222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1142885E+04 (-0.1040647E+04)
number of electron 136.0000010 magnetization 0.7743495
augmentation part -6.8539933 magnetization 3.6609589
Broyden mixing:
rms(total) = 0.69571E+01 rms(broyden)= 0.68342E+01
rms(prec ) = 0.71119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
6.7838 3.3955 2.1059 1.1438 1.1438 1.0151 1.0151 0.9958 0.6997 0.6997
0.6346 0.6346 0.5392 0.4755 0.0804 0.2228 0.1796 0.0203 0.0001 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12488.21046211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83788348
PAW double counting = 13051.32608186 -12493.22828925
entropy T*S EENTRO = -0.02130993
eigenvalues EBANDS = -1920.27261877
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1316.91921383 eV
energy without entropy = -1316.89790389 energy(sigma->0) = -1316.91211051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1150207E+04 (-0.4314775E+03)
number of electron 136.0000032 magnetization 0.5134523
augmentation part -6.8953809 magnetization 0.4696399
Broyden mixing:
rms(total) = 0.11121E+01 rms(broyden)= 0.39703E+00
rms(prec ) = 0.40426E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
6.7822 3.3768 2.0952 1.1496 1.1496 1.0173 1.0173 0.9986 0.7121 0.7121
0.6166 0.6166 0.5389 0.4753 0.0804 0.2228 0.1796 0.0203 0.0147 0.0013
0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12488.39184650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.05280293
PAW double counting = 13048.69253777 -12490.49070873
entropy T*S EENTRO = 0.02509176
eigenvalues EBANDS = -773.81973968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.71220044 eV
energy without entropy = -166.73729220 energy(sigma->0) = -166.72056436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7818407E+01 (-0.1029985E+01)
number of electron 136.0000032 magnetization 0.4465464
augmentation part -6.9287191 magnetization 0.4394047
Broyden mixing:
rms(total) = 0.33122E+00 rms(broyden)= 0.25881E+00
rms(prec ) = 0.26582E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
6.8815 3.2907 2.0493 1.3167 1.3167 1.0370 1.0370 0.7612 0.7612 0.7167
0.6009 0.6009 0.5298 0.4855 0.0804 0.2228 0.1797 0.1960 0.1960 0.0203
0.0015 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12486.04658104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53848110
PAW double counting = 12999.10479338 -12440.55702988
entropy T*S EENTRO = 0.02548361
eigenvalues EBANDS = -780.84406042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.53060758 eV
energy without entropy = -174.55609119 energy(sigma->0) = -174.53910211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1304261E+01 (-0.1727757E+00)
number of electron 136.0000032 magnetization 0.5099121
augmentation part -6.9288624 magnetization 0.5078203
Broyden mixing:
rms(total) = 0.23753E+00 rms(broyden)= 0.23373E+00
rms(prec ) = 0.23966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
7.0304 3.0742 2.2167 1.2976 1.2976 1.2024 1.2024 0.9447 0.7157 0.7157
0.5323 0.5323 0.5926 0.5926 0.5421 0.4703 0.0804 0.2228 0.1796 0.2130
0.0203 0.0015 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12486.53200667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80827212
PAW double counting = 13059.79095793 -12501.59686398
entropy T*S EENTRO = 0.02521782
eigenvalues EBANDS = -778.43064724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.22634639 eV
energy without entropy = -173.25156421 energy(sigma->0) = -173.23475233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8140289E+00 (-0.6485834E-01)
number of electron 136.0000032 magnetization 0.5043417
augmentation part -6.9284320 magnetization 0.4947233
Broyden mixing:
rms(total) = 0.24280E+00 rms(broyden)= 0.24256E+00
rms(prec ) = 0.24900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
7.2598 3.2881 2.1136 2.1136 1.7880 1.0578 1.0578 0.8082 0.8082 0.7979
0.5940 0.5940 0.6002 0.6002 0.5379 0.5379 0.4447 0.0804 0.2229 0.1796
0.2261 0.0203 0.0015 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12485.44130382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87756121
PAW double counting = 13033.22892567 -12475.06194731
entropy T*S EENTRO = 0.02549970
eigenvalues EBANDS = -780.23925623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.04037533 eV
energy without entropy = -174.06587503 energy(sigma->0) = -174.04887523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2306567E+04 (-0.2168207E+04)
number of electron 135.9999989 magnetization 0.5053372
augmentation part -6.9685326 magnetization -0.5348068
Broyden mixing:
rms(total) = 0.83344E+01 rms(broyden)= 0.80840E+01
rms(prec ) = 0.88306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
7.2686 3.3205 2.1108 2.1108 1.7895 1.0547 1.0547 0.8100 0.8100 0.7991
0.5896 0.5896 0.6029 0.6029 0.5386 0.5386 0.4456 0.0804 0.2229 0.1796
0.2259 0.0203 0.0368 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12484.49623051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90721813
PAW double counting = 13035.86972899 -12475.18969870
entropy T*S EENTRO = -0.03264935
eigenvalues EBANDS = -3090.17619503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2480.60699486 eV
energy without entropy = -2480.57434551 energy(sigma->0) = -2480.59611174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2313785E+04 (-0.7266877E+03)
number of electron 136.0000032 magnetization 0.1952467
augmentation part -6.8823395 magnetization 0.1844266
Broyden mixing:
rms(total) = 0.16545E+01 rms(broyden)= 0.31518E+00
rms(prec ) = 0.32741E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
7.3086 2.8638 2.2202 2.0396 2.0396 1.0508 1.0508 0.8401 0.7605 0.7605
0.5932 0.5932 0.6102 0.6102 0.5400 0.5400 0.4465 0.0804 0.2229 0.1796
0.2255 0.0203 0.0390 0.0368 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12485.78497530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.65903498
PAW double counting = 13015.07621615 -12456.71027099
entropy T*S EENTRO = 0.02660260
eigenvalues EBANDS = -778.09579586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.82199049 eV
energy without entropy = -166.84859310 energy(sigma->0) = -166.83085803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.7865672E+04 (-0.7276625E+04)
number of electron 135.9999998 magnetization 0.2084344
augmentation part -6.8495376 magnetization -1.3907720
Broyden mixing:
rms(total) = 0.89409E+01 rms(broyden)= 0.87372E+01
rms(prec ) = 0.94880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
7.3248 2.6128 2.6128 1.9588 1.9588 1.0397 1.0397 0.8282 0.7667 0.7667
0.6084 0.6084 0.6045 0.6045 0.5412 0.5412 0.4447 0.0804 0.2229 0.2262
0.1796 0.0371 0.0371 0.0203 0.0368 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12485.15060184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.38691082
PAW double counting = 13302.76129280 -12741.53132160
entropy T*S EENTRO = 0.01617268
eigenvalues EBANDS = -8642.52788699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8032.49398789 eV
energy without entropy = -8032.51016057 energy(sigma->0) = -8032.49937878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.7875433E+04 (-0.9977401E+03)
number of electron 136.0000031 magnetization 0.0413465
augmentation part -6.7720002 magnetization -0.2115229
Broyden mixing:
rms(total) = 0.19619E+01 rms(broyden)= 0.68348E+00
rms(prec ) = 0.69570E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
7.3330 2.6494 2.6494 1.9272 1.9272 1.0388 1.0388 0.8221 0.7629 0.7629
0.6092 0.6092 0.6030 0.6030 0.5406 0.5406 0.4444 0.0804 0.2229 0.2264
0.1796 0.0649 0.0649 0.0203 0.0368 0.0018 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12486.86808950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.61318679
PAW double counting = 13283.25941225 -12724.97351255
entropy T*S EENTRO = 0.00222814
eigenvalues EBANDS = -768.19305789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.06093847 eV
energy without entropy = -157.06316661 energy(sigma->0) = -157.06168119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1014212E+02 (-0.4055178E+02)
number of electron 136.0000031 magnetization -0.0032087
augmentation part -6.9648911 magnetization 1.0297961
Broyden mixing:
rms(total) = 0.80704E+00 rms(broyden)= 0.72136E+00
rms(prec ) = 0.85125E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
7.3487 2.5048 2.5048 1.9291 1.9291 1.0583 1.0583 0.8541 0.8541 0.7274
0.6044 0.6044 0.6035 0.6035 0.5426 0.5426 0.4447 0.0804 0.2229 0.2261
0.1796 0.0965 0.0963 0.0963 0.0203 0.0368 0.0029 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12487.25332261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.22911350
PAW double counting = 13498.34051622 -12939.99791418
entropy T*S EENTRO = -0.02723668
eigenvalues EBANDS = -772.36125847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.20306134 eV
energy without entropy = -167.17582466 energy(sigma->0) = -167.19398245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.1216246E+03 (-0.1060750E+03)
number of electron 136.0000030 magnetization -0.0382545
augmentation part -6.9511299 magnetization -1.1377934
Broyden mixing:
rms(total) = 0.53667E+01 rms(broyden)= 0.52401E+01
rms(prec ) = 0.54980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
7.3484 2.4882 2.4882 1.9393 1.9393 1.0618 1.0618 0.8584 0.8584 0.6152
0.6152 0.7088 0.6001 0.6001 0.5450 0.5450 0.4442 0.0804 0.2229 0.2265
0.1796 0.0697 0.0697 0.0952 0.0952 0.0203 0.0368 0.0029 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12484.14616509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66392944
PAW double counting = 13513.32041364 -12955.04709816
entropy T*S EENTRO = -0.01887585
eigenvalues EBANDS = -896.59725159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.82763862 eV
energy without entropy = -288.80876277 energy(sigma->0) = -288.82134667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.3423673E+06 (-0.3370990E+06)
number of electron 135.9998137 magnetization 0.0746632
augmentation part -6.8225064 magnetization -32.7727422
Broyden mixing:
rms(total) = 0.14010E+02 rms(broyden)= 0.13912E+02
rms(prec ) = 0.14001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8361
7.3377 2.4565 2.4565 2.3608 1.6548 1.0486 1.0486 0.8742 0.8742 0.6265
0.6265 0.7079 0.5999 0.5999 0.5489 0.5489 0.4437 0.2229 0.2268 0.1796
0.0804 0.0724 0.0724 0.0932 0.0932 0.0203 0.0368 0.0029 0.0035 0.0015
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12483.56552578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.36056489
PAW double counting = 13521.31886886 -12966.31567045
entropy T*S EENTRO = -0.01884552
eigenvalues EBANDS = -343264.53272282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342656.14919273 eV
energy without entropy = -342656.13034722 energy(sigma->0) = -342656.14291089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3425559E+06 (-0.7387868E+03)
number of electron 136.0000782 magnetization 0.9983549
augmentation part -6.6710943 magnetization -16.3852605
Broyden mixing:
rms(total) = 0.30629E+01 rms(broyden)= 0.28618E+01
rms(prec ) = 0.28821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8101
7.3346 2.4516 2.4516 2.3695 1.6518 1.0485 1.0485 0.8740 0.8740 0.6265
0.6265 0.7106 0.6001 0.6001 0.5485 0.5485 0.4438 0.2229 0.2268 0.1796
0.0804 0.0753 0.0753 0.0934 0.0934 0.0203 0.0368 0.0029 0.0035 0.0002
0.0015 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12483.33891946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.98421866
PAW double counting = 13467.48573185 -12909.21133984
entropy T*S EENTRO = 0.00647011
eigenvalues EBANDS = -711.53792330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25493143 eV
energy without entropy = -100.26140154 energy(sigma->0) = -100.25708813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.6245527E+02 (-0.3963668E+02)
number of electron 136.0000013 magnetization 0.5639202
augmentation part -6.7890038 magnetization -0.3420255
Broyden mixing:
rms(total) = 0.78114E+00 rms(broyden)= 0.74911E+00
rms(prec ) = 0.75433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
7.3409 2.4577 2.4577 2.3176 1.7128 1.0490 1.0490 0.8674 0.8674 0.7163
0.6248 0.6248 0.6003 0.6003 0.5481 0.5481 0.4438 0.2229 0.2267 0.1796
0.0804 0.1104 0.1104 0.0967 0.0967 0.0368 0.0203 0.0221 0.0221 0.0029
0.0036 0.0015 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12484.11047255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61198379
PAW double counting = 13493.62882294 -12935.35252981
entropy T*S EENTRO = -0.01850307
eigenvalues EBANDS = -770.57080486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.71020328 eV
energy without entropy = -162.69170021 energy(sigma->0) = -162.70403559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.6226216E+01 (-0.9818195E+01)
number of electron 136.0000072 magnetization 0.6217478
augmentation part -6.9123586 magnetization 0.5357816
Broyden mixing:
rms(total) = 0.52645E+00 rms(broyden)= 0.52484E+00
rms(prec ) = 0.52788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
7.3402 2.4619 2.4619 2.3058 1.7111 1.0466 1.0466 0.8714 0.8714 0.6245
0.6245 0.7146 0.6005 0.6005 0.5485 0.5485 0.4441 0.1733 0.1733 0.2229
0.2267 0.1796 0.0804 0.1081 0.1081 0.0639 0.0639 0.0368 0.0203 0.0225
0.0029 0.0002 0.0015 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12477.41602053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83328012
PAW double counting = 13548.41617296 -12990.01435016
entropy T*S EENTRO = 0.02500964
eigenvalues EBANDS = -783.43921853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.93641886 eV
energy without entropy = -168.96142851 energy(sigma->0) = -168.94475541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4693608E+01 (-0.1302205E+01)
number of electron 136.0000028 magnetization 0.6398286
augmentation part -6.9303657 magnetization 0.5829590
Broyden mixing:
rms(total) = 0.35991E+00 rms(broyden)= 0.35965E+00
rms(prec ) = 0.36494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
7.3343 2.4561 2.4561 2.3355 1.6836 1.0444 1.0444 0.8764 0.8764 0.6247
0.6247 0.7154 0.6000 0.6000 0.5479 0.5479 0.3120 0.3120 0.4433 0.1918
0.1918 0.2229 0.2264 0.1796 0.0804 0.1177 0.1177 0.0628 0.0368 0.0203
0.0235 0.0029 0.0002 0.0015 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12477.08034549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03595092
PAW double counting = 13500.87269819 -12942.55519549
entropy T*S EENTRO = 0.02639134
eigenvalues EBANDS = -788.18289197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.63002647 eV
energy without entropy = -173.65641781 energy(sigma->0) = -173.63882358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1637082E+00 (-0.9501926E-01)
number of electron 136.0000033 magnetization 0.6698649
augmentation part -6.9301225 magnetization 0.6200861
Broyden mixing:
rms(total) = 0.33240E+00 rms(broyden)= 0.33237E+00
rms(prec ) = 0.33746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
7.1603 2.5508 2.5064 2.5064 1.4767 0.9408 0.9408 1.1328 1.1328 0.8240
0.8240 0.7699 0.6087 0.6087 0.6153 0.6153 0.4380 0.4380 0.5542 0.5098
0.5098 0.3493 0.0804 0.2228 0.1796 0.2042 0.2042 0.1265 0.0647 0.0368
0.0203 0.0235 0.0029 0.0036 0.0015 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12478.39019155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06544848
PAW double counting = 13488.79289718 -12930.46437653
entropy T*S EENTRO = 0.02575719
eigenvalues EBANDS = -787.01764036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.79373468 eV
energy without entropy = -173.81949187 energy(sigma->0) = -173.80232041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1519742E+00 (-0.2806253E-02)
number of electron 136.0000032 magnetization 0.7100886
augmentation part -6.9324773 magnetization 0.6658810
Broyden mixing:
rms(total) = 0.32051E+00 rms(broyden)= 0.32050E+00
rms(prec ) = 0.32557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
7.0284 2.6060 2.6060 2.2851 1.5412 1.2133 1.2133 1.1669 1.1669 0.8855
0.8855 0.7379 0.7379 0.4647 0.4647 0.5726 0.5726 0.5932 0.5581 0.5581
0.5181 0.5181 0.4071 0.2228 0.0804 0.2140 0.1796 0.1913 0.1268 0.0647
0.0368 0.0203 0.0235 0.0029 0.0036 0.0015 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12479.69804082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07617627
PAW double counting = 13500.50641615 -12942.18849450
entropy T*S EENTRO = 0.02556342
eigenvalues EBANDS = -785.84024473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.94570888 eV
energy without entropy = -173.97127230 energy(sigma->0) = -173.95423002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1535380E+00 (-0.1166611E-02)
number of electron 136.0000032 magnetization 0.8147775
augmentation part -6.9320132 magnetization 0.7747965
Broyden mixing:
rms(total) = 0.30669E+00 rms(broyden)= 0.30669E+00
rms(prec ) = 0.31195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
6.8620 3.3018 2.3970 2.3970 1.5295 1.5295 1.1237 1.1237 1.1642 1.1642
0.9054 0.8270 0.8270 0.4748 0.4748 0.5501 0.5501 0.5843 0.5843 0.6083
0.5958 0.5254 0.5254 0.3835 0.2228 0.0804 0.2133 0.1796 0.1922 0.1268
0.0647 0.0368 0.0203 0.0235 0.0029 0.0036 0.0015 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12479.90143217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09590229
PAW double counting = 13479.71937242 -12921.46141652
entropy T*S EENTRO = 0.02570184
eigenvalues EBANDS = -785.71083806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.09924691 eV
energy without entropy = -174.12494875 energy(sigma->0) = -174.10781419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5774583E-01 (-0.1066397E-02)
number of electron 136.0000032 magnetization 0.8619154
augmentation part -6.9303007 magnetization 0.8252058
Broyden mixing:
rms(total) = 0.28195E+00 rms(broyden)= 0.28195E+00
rms(prec ) = 0.28724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
6.3081 4.0741 2.1199 2.1199 2.0205 2.0205 1.6162 1.0434 1.0434 1.0212
1.0212 0.8245 0.8245 0.4749 0.4749 0.5611 0.5611 0.6149 0.6149 0.6418
0.6418 0.5970 0.5140 0.5140 0.3913 0.0804 0.2228 0.2134 0.1796 0.1921
0.1268 0.0647 0.0368 0.0203 0.0235 0.0029 0.0036 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12480.03030006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08777426
PAW double counting = 13415.78594504 -12857.52721531
entropy T*S EENTRO = 0.02579771
eigenvalues EBANDS = -785.64871374
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15699274 eV
energy without entropy = -174.18279045 energy(sigma->0) = -174.16559198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.5198650E+04 (-0.4747017E+04)
number of electron 136.0000003 magnetization 0.8562504
augmentation part -6.7625910 magnetization 8.8208453
Broyden mixing:
rms(total) = 0.77075E+01 rms(broyden)= 0.75841E+01
rms(prec ) = 0.78517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
6.3066 4.0742 2.1201 2.1201 2.0244 2.0244 1.6055 1.0435 1.0435 1.0234
1.0234 0.8244 0.8244 0.4749 0.4749 0.5611 0.5611 0.6150 0.6150 0.6415
0.6415 0.5966 0.5140 0.5140 0.3913 0.0804 0.2228 0.2134 0.1796 0.1921
0.1268 0.0647 0.0368 0.0203 0.0235 0.0029 0.0036 0.0000 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12480.43547502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04626616
PAW double counting = 13374.38354336 -12816.09372514
entropy T*S EENTRO = -0.00279222
eigenvalues EBANDS = -5983.93777582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5372.80722312 eV
energy without entropy = -5372.80443091 energy(sigma->0) = -5372.80629238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.2753187E+04 (-0.4852624E+04)
number of electron 136.3523239 magnetization 0.8542182
augmentation part -6.9266568 magnetization -3.9323858
Broyden mixing:
rms(total) = 0.10120E+02 rms(broyden)= 0.99277E+01
rms(prec ) = 0.10654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
6.3065 4.0744 2.1203 2.1203 2.0242 2.0242 1.6054 1.0435 1.0435 1.0233
1.0233 0.8244 0.8244 0.4749 0.4749 0.5611 0.5611 0.6150 0.6150 0.6416
0.6416 0.5966 0.5140 0.5140 0.3913 0.0804 0.2228 0.2134 0.1796 0.1921
0.1268 0.0647 0.0368 0.0203 0.0235 0.0029 0.0036 0.0015 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12480.74751651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.69071447
PAW double counting = 13429.94595980 -12860.45239514
entropy T*S EENTRO = -0.00457625
eigenvalues EBANDS = -8752.36984880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8125.99382350 eV
energy without entropy = -8125.98924725 energy(sigma->0) = -8125.99229808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.7721188E+04 (-0.1148988E+04)
number of electron 136.8399182 magnetization 0.3922454
augmentation part -6.9297818 magnetization -0.0992180
Broyden mixing:
rms(total) = 0.23912E+01 rms(broyden)= 0.73907E+00
rms(prec ) = 0.76086E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
6.3066 4.0742 2.1204 2.1204 2.0240 2.0240 1.6061 1.0435 1.0435 1.0232
1.0232 0.8244 0.8244 0.4749 0.4749 0.5611 0.5611 0.6149 0.6149 0.6416
0.6416 0.5966 0.5140 0.5140 0.3913 0.2228 0.0804 0.2134 0.1796 0.1921
0.1268 0.0647 0.0368 0.0203 0.0235 0.0029 0.0036 0.0015 0.0004 0.0004
0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12482.82232696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.83840608
PAW double counting = 13376.21831181 -12817.93441761
entropy T*S EENTRO = 0.00009598
eigenvalues EBANDS = -1022.75394821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.80542321 eV
energy without entropy = -404.80551919 energy(sigma->0) = -404.80545520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.5654269E+03 (-0.1863674E+02)
number of electron 137.4017883 magnetization 0.1838162
augmentation part -7.0730867 magnetization 2.0085397
Broyden mixing:
rms(total) = 0.78975E+00 rms(broyden)= 0.64926E+00
rms(prec ) = 0.67534E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
6.3079 4.0681 2.1218 2.1218 1.9972 1.9972 1.6678 1.0438 1.0438 1.0214
1.0214 0.8239 0.8239 0.4749 0.4749 0.5610 0.5610 0.6150 0.6150 0.6398
0.6398 0.5960 0.5141 0.5141 0.3912 0.2228 0.0804 0.2134 0.1796 0.1921
0.1268 0.0647 0.0368 0.0171 0.0171 0.0203 0.0235 0.0029 0.0036 0.0002
0.0013 0.0013 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12479.49078386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.98456504
PAW double counting = 13425.42026656 -12866.99211897
entropy T*S EENTRO = 0.01063238
eigenvalues EBANDS = -1584.52105080
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -970.23235186 eV
energy without entropy = -970.24298424 energy(sigma->0) = -970.23589598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.7935428E+04 (-0.1782498E+02)
number of electron 136.4047991 magnetization 0.2315217
augmentation part -7.0293745 magnetization 2.5349379
Broyden mixing:
rms(total) = 0.49947E+01 rms(broyden)= 0.49937E+01
rms(prec ) = 0.49965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
6.3060 4.0736 2.1248 2.1248 1.9989 1.9989 1.6675 1.0433 1.0433 1.0179
1.0179 0.8244 0.8244 0.4749 0.4749 0.5611 0.5611 0.6147 0.6147 0.6411
0.6411 0.5965 0.5142 0.5142 0.3912 0.2228 0.0804 0.2134 0.1796 0.1921
0.1268 0.0647 0.0368 0.0211 0.0211 0.0203 0.0235 0.0099 0.0029 0.0036
0.0013 0.0013 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12482.11480740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.88170102
PAW double counting = 13530.39687097 -12971.86322560
entropy T*S EENTRO = -0.02558295
eigenvalues EBANDS = -9517.49742464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8905.66060277 eV
energy without entropy = -8905.63501982 energy(sigma->0) = -8905.65207512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4077961E+04 (-0.3796511E+02)
number of electron 135.1620502 magnetization 0.2255572
augmentation part -7.1154841 magnetization 0.3617930
Broyden mixing:
rms(total) = 0.32397E+01 rms(broyden)= 0.32395E+01
rms(prec ) = 0.32471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
6.8762 2.4216 2.4216 2.1304 2.1304 0.9573 0.9573 1.0128 0.8584 0.8584
0.5056 0.5056 0.6745 0.6745 0.6662 0.6662 0.5777 0.5777 0.4381 0.4246
0.4246 0.2487 0.1983 0.1983 0.1370 0.1370 0.0484 0.0238 0.0238 0.0286
0.0286 0.0112 0.0108 0.0033 0.0033 0.0026 0.0026 0.0001 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12482.29773621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.40706304
PAW double counting = 13525.69757268 -12967.30029804
entropy T*S EENTRO = -0.01871511
eigenvalues EBANDS = -5437.69825248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4827.69922433 eV
energy without entropy = -4827.68050922 energy(sigma->0) = -4827.69298596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1119276E+05 (-0.3819127E+02)
number of electron 134.4824173 magnetization 0.2216226
augmentation part -7.0826390 magnetization -0.9445477
Broyden mixing:
rms(total) = 0.73916E+01 rms(broyden)= 0.73916E+01
rms(prec ) = 0.73954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
6.8744 2.4217 2.4217 2.1286 2.1286 0.9445 0.9445 1.0125 0.8576 0.8576
0.5152 0.5152 0.6717 0.6717 0.6704 0.6704 0.5780 0.5780 0.4403 0.4227
0.4227 0.2474 0.1988 0.1988 0.1371 0.1371 0.0487 0.0285 0.0285 0.0235
0.0235 0.0125 0.0108 0.0031 0.0020 0.0020 0.0026 0.0026 0.0001 0.0012
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12481.32216201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.06315202
PAW double counting = 13520.60328552 -12962.17514075
entropy T*S EENTRO = 0.01241615
eigenvalues EBANDS = -16629.84097628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16020.46046151 eV
energy without entropy = -16020.47287765 energy(sigma->0) = -16020.46460022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.4386538E+03 (-0.4452188E+02)
number of electron 136.4483198 magnetization 0.2161857
augmentation part -7.4150424 magnetization 0.2416868
Broyden mixing:
rms(total) = 0.65185E+01 rms(broyden)= 0.65183E+01
rms(prec ) = 0.65222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
6.8748 2.4219 2.4219 2.1290 2.1290 0.9449 0.9449 1.0048 0.8579 0.8579
0.5144 0.5144 0.6715 0.6715 0.6693 0.6693 0.5787 0.5787 0.4436 0.4221
0.4221 0.2489 0.1984 0.1984 0.1369 0.1369 0.0488 0.0285 0.0285 0.0235
0.0235 0.0127 0.0108 0.0030 0.0022 0.0022 0.0026 0.0026 0.0011 0.0011
0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12481.30925423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.90120843
PAW double counting = 13521.28445128 -12962.88142780
entropy T*S EENTRO = -0.02554853
eigenvalues EBANDS = -16190.29889671
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15581.80661655 eV
energy without entropy = -15581.78106801 energy(sigma->0) = -15581.79810037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2363078E+05 (-0.1363214E+05)
number of electron 133.0470744 magnetization 0.1585706
augmentation part -7.1749943 magnetization -2.6991163
Broyden mixing:
rms(total) = 0.92608E+01 rms(broyden)= 0.92604E+01
rms(prec ) = 0.92743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
6.8720 2.4232 2.4232 2.1303 2.1303 0.9454 0.9454 1.0021 0.8585 0.8585
0.5139 0.5139 0.6718 0.6718 0.6688 0.6688 0.5787 0.5787 0.4443 0.4217
0.4217 0.2497 0.1985 0.1985 0.1369 0.1369 0.0491 0.0239 0.0239 0.0280
0.0280 0.0128 0.0107 0.0030 0.0020 0.0020 0.0027 0.0027 0.0005 0.0003
0.0003 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12481.24025482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39153840
PAW double counting = 13520.21323469 -12961.81771510
entropy T*S EENTRO = 0.01275258
eigenvalues EBANDS = -39823.68803471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39212.58628788 eV
energy without entropy = -39212.59904047 energy(sigma->0) = -39212.59053875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3292995E+05 (-0.4443928E+04)
number of electron 134.2050610 magnetization 0.2410199
augmentation part -7.4802102 magnetization -1.5666946
Broyden mixing:
rms(total) = 0.27245E+01 rms(broyden)= 0.27244E+01
rms(prec ) = 0.27421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
6.8731 2.4227 2.4227 2.1316 2.1316 0.9558 0.9558 0.9969 0.8578 0.8578
0.5083 0.5083 0.6727 0.6727 0.6674 0.6674 0.5791 0.5791 0.4458 0.4202
0.4202 0.2524 0.1987 0.1987 0.1368 0.1368 0.0496 0.0251 0.0251 0.0263
0.0263 0.0134 0.0102 0.0034 0.0034 0.0031 0.0027 0.0027 0.0012 0.0012
0.0004 0.0004 0.0010 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12480.87936447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.64871272
PAW double counting = 13518.24933780 -12959.86014829
entropy T*S EENTRO = -0.00832658
eigenvalues EBANDS = -6889.81327172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6282.63521812 eV
energy without entropy = -6282.62689154 energy(sigma->0) = -6282.63244259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2913097E+05 (-0.3053656E+05)
number of electron 132.8840060 magnetization 2.0498254
augmentation part -7.2728393 magnetization -1.0217677
Broyden mixing:
rms(total) = 0.28735E+01 rms(broyden)= 0.28733E+01
rms(prec ) = 0.29240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4799
3.5550 1.8184 1.8184 1.8577 1.0357 1.0357 1.0392 0.9027 0.7489 0.6460
0.6460 0.5492 0.5492 0.5705 0.5570 0.2860 0.2860 0.3859 0.2640 0.1533
0.1533 0.0804 0.0804 0.0350 0.0350 0.0263 0.0321 0.0131 0.0131 0.0047
0.0034 0.0034 0.0027 0.0027 0.0014 0.0014 0.0001 0.0012 0.0009 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12478.53606399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.30076674
PAW double counting = 13431.68827612 -12873.31164335
entropy T*S EENTRO = 0.00339468
eigenvalues EBANDS = -36024.47247499
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35413.60401039 eV
energy without entropy = -35413.60740507 energy(sigma->0) = -35413.60514195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3454685E+05 (-0.6678347E+02)
number of electron 133.7210430 magnetization 2.0208672
augmentation part -7.6070299 magnetization 0.2292774
Broyden mixing:
rms(total) = 0.11251E+01 rms(broyden)= 0.11249E+01
rms(prec ) = 0.11653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4743
3.6205 1.8593 1.8101 1.8101 0.9915 0.9915 1.0443 0.9055 0.7488 0.3817
0.3817 0.6441 0.6441 0.5530 0.5530 0.5768 0.5596 0.3883 0.2601 0.1480
0.1480 0.0834 0.0834 0.0803 0.0361 0.0361 0.0259 0.0234 0.0234 0.0099
0.0057 0.0032 0.0032 0.0013 0.0013 0.0020 0.0020 0.0001 0.0014 0.0014
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12491.40231227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.65230557
PAW double counting = 13760.78772189 -13202.55098986
entropy T*S EENTRO = 0.01337837
eigenvalues EBANDS = -1463.27929090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -866.75853046 eV
energy without entropy = -866.77190883 energy(sigma->0) = -866.76298992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2031405E+05 (-0.2037627E+05)
number of electron 134.8578238 magnetization 2.0578650
augmentation part -7.9544153 magnetization 1.6397358
Broyden mixing:
rms(total) = 0.46050E+02 rms(broyden)= 0.46050E+02
rms(prec ) = 0.46050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
3.6206 1.8644 1.8128 1.8128 0.9925 0.9925 1.0388 0.9042 0.3898 0.3898
0.7489 0.6436 0.6436 0.5520 0.5520 0.5782 0.5573 0.3866 0.2588 0.1453
0.1453 0.0943 0.0822 0.0822 0.0316 0.0316 0.0239 0.0239 0.0258 0.0089
0.0057 0.0033 0.0033 0.0018 0.0018 0.0021 0.0021 0.0018 0.0018 0.0004
0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12489.76878015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.77021811
PAW double counting = 13694.01665491 -13135.82641062
entropy T*S EENTRO = 0.00993053
eigenvalues EBANDS = -21779.79522063
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21180.80877620 eV
energy without entropy = -21180.81870674 energy(sigma->0) = -21180.81208638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1399232E+06 (-0.1311421E+06)
number of electron 133.7223833 magnetization 2.0902462
augmentation part -7.1768333 magnetization -0.9424393
Broyden mixing:
rms(total) = 0.45982E+02 rms(broyden)= 0.45982E+02
rms(prec ) = 0.45985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4527
3.6246 1.8857 1.8095 1.8095 0.9937 0.9937 1.0309 0.9044 0.3881 0.3881
0.7488 0.6406 0.6406 0.5511 0.5511 0.5794 0.5567 0.3855 0.2585 0.1433
0.1433 0.0995 0.0829 0.0829 0.0305 0.0305 0.0249 0.0249 0.0258 0.0110
0.0054 0.0033 0.0033 0.0023 0.0019 0.0019 0.0014 0.0014 0.0016 0.0005
0.0005 0.0001 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12489.56513567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.39038328
PAW double counting = 13685.98860006 -13127.80865601
entropy T*S EENTRO = -0.01780692
eigenvalues EBANDS = -161704.54307434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161104.01118829 eV
energy without entropy = -161103.99338137 energy(sigma->0) = -161104.00525265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1600576E+06 (-0.1251845E+03)
number of electron 134.1667175 magnetization 1.7253353
augmentation part -7.6962524 magnetization -1.1966118
Broyden mixing:
rms(total) = 0.58465E+01 rms(broyden)= 0.58463E+01
rms(prec ) = 0.58774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4442
3.6614 1.8895 1.8092 1.8092 0.9972 0.9972 1.0279 0.9141 0.3938 0.3938
0.7480 0.6370 0.6370 0.5508 0.5508 0.5632 0.5632 0.3913 0.2576 0.1436
0.1436 0.1072 0.0825 0.0825 0.0286 0.0286 0.0275 0.0275 0.0260 0.0139
0.0139 0.0060 0.0035 0.0035 0.0027 0.0027 0.0014 0.0014 0.0006 0.0006
0.0001 0.0013 0.0008 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12489.08339382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.79258048
PAW double counting = 13672.88741490 -13114.70493854
entropy T*S EENTRO = -0.03646322
eigenvalues EBANDS = -1645.95869395
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1046.36338724 eV
energy without entropy = -1046.32692402 energy(sigma->0) = -1046.35123284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.3160357E+06 (-0.1923971E+06)
number of electron 133.1284538 magnetization 1.1136342
augmentation part -7.3155397 magnetization -1.6461642
Broyden mixing:
rms(total) = 0.76384E+01 rms(broyden)= 0.76383E+01
rms(prec ) = 0.77063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
2.1320 1.3665 1.0070 1.0070 0.9847 0.9847 0.7091 0.7091 0.5901 0.2999
0.2999 0.4394 0.4394 0.3829 0.2213 0.2213 0.1634 0.0955 0.0707 0.0707
0.0355 0.0355 0.0384 0.0384 0.0270 0.0270 0.0158 0.0049 0.0035 0.0035
0.0023 0.0023 0.0015 0.0015 0.0006 0.0006 0.0001 0.0008 0.0011 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12494.03518002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.05094796
PAW double counting = 13735.49518500 -13176.82000316
entropy T*S EENTRO = 0.01427165
eigenvalues EBANDS = -317677.94475020
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317082.01615683 eV
energy without entropy = -317082.03042847 energy(sigma->0) = -317082.02091404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3158273E+06 (-0.1053969E+03)
number of electron 132.0864354 magnetization 0.3711786
augmentation part -7.6383799 magnetization -3.4950479
Broyden mixing:
rms(total) = 0.19348E+01 rms(broyden)= 0.19346E+01
rms(prec ) = 0.20292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3048
2.1387 1.3673 1.0032 1.0032 0.9885 0.9885 0.7153 0.7153 0.5904 0.3004
0.3004 0.4385 0.4385 0.3662 0.2168 0.2168 0.1650 0.0964 0.0720 0.0720
0.0549 0.0549 0.0509 0.0509 0.0199 0.0199 0.0160 0.0102 0.0045 0.0045
0.0037 0.0025 0.0025 0.0018 0.0018 0.0007 0.0004 0.0014 0.0011 0.0001
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12484.84842814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.46886509
PAW double counting = 13442.39340518 -12883.41372651
entropy T*S EENTRO = -0.01315631
eigenvalues EBANDS = -1858.65060789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1254.67611089 eV
energy without entropy = -1254.66295458 energy(sigma->0) = -1254.67172545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.8667368E+05 (-0.2764690E+05)
number of electron 132.9609385 magnetization 0.3697336
augmentation part -7.6924262 magnetization -2.5304144
Broyden mixing:
rms(total) = 0.87321E+02 rms(broyden)= 0.87321E+02
rms(prec ) = 0.87323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2982
2.1393 1.3690 1.0119 1.0119 0.9861 0.9861 0.7142 0.7142 0.5894 0.3002
0.3002 0.4326 0.4326 0.3950 0.2111 0.2111 0.1687 0.0972 0.0725 0.0725
0.0549 0.0549 0.0506 0.0506 0.0198 0.0198 0.0172 0.0065 0.0065 0.0056
0.0041 0.0041 0.0033 0.0033 0.0013 0.0013 0.0006 0.0006 0.0014 0.0003
0.0003 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12475.41852571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.77545425
PAW double counting = 13231.94219550 -12672.79987871
entropy T*S EENTRO = -0.01317473
eigenvalues EBANDS = -88540.61759571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87928.35716573 eV
energy without entropy = -87928.34399100 energy(sigma->0) = -87928.35277415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.8669205E+05 (-0.1681018E+03)
number of electron 134.5585729 magnetization 0.3015589
augmentation part -7.8026366 magnetization -2.7464849
Broyden mixing:
rms(total) = 0.63786E+01 rms(broyden)= 0.63784E+01
rms(prec ) = 0.63917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2926
2.1330 1.3653 0.9865 0.9865 0.9978 0.9978 0.7149 0.7149 0.5888 0.3023
0.3023 0.4324 0.4324 0.3957 0.2105 0.2105 0.1667 0.0703 0.0703 0.0958
0.0506 0.0506 0.0670 0.0514 0.0514 0.0500 0.0250 0.0250 0.0134 0.0047
0.0035 0.0035 0.0025 0.0025 0.0014 0.0014 0.0015 0.0005 0.0005 0.0010
0.0009 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12475.64538937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.71195287
PAW double counting = 13246.25488436 -12687.27144451
entropy T*S EENTRO = -0.05872623
eigenvalues EBANDS = -1849.19540531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1236.30276605 eV
energy without entropy = -1236.24403982 energy(sigma->0) = -1236.28319064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1235011E+07 (-0.7034574E+06)
number of electron 134.9162976 magnetization 0.0592274
augmentation part -7.6521264 magnetization -0.7179265
Broyden mixing:
rms(total) = 0.12170E+02 rms(broyden)= 0.12170E+02
rms(prec ) = 0.12187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
2.1327 1.3653 0.9991 0.9991 0.9913 0.9913 0.7208 0.7095 0.5885 0.2905
0.2905 0.4324 0.4324 0.3966 0.2102 0.2102 0.1704 0.0850 0.0850 0.1082
0.0498 0.0498 0.0749 0.0749 0.0627 0.0627 0.0268 0.0268 0.0235 0.0109
0.0042 0.0042 0.0034 0.0036 0.0036 0.0018 0.0018 0.0006 0.0006 0.0014
0.0011 0.0001 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12481.60914948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.53995395
PAW double counting = 13035.49351645 -12476.09885452
entropy T*S EENTRO = 0.00650379
eigenvalues EBANDS = -1236856.47037591
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1236246.89304574 eV
energy without entropy = -1236246.89954953 energy(sigma->0) = -1236246.89521367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4955789E+06 (-0.7384669E+06)
number of electron 133.4461210 magnetization 1.0679720
augmentation part -7.4578321 magnetization -1.1922540
Broyden mixing:
rms(total) = 0.15591E+02 rms(broyden)= 0.15591E+02
rms(prec ) = 0.15608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1754
0.9413 0.9413 0.7456 0.7456 0.6284 0.4739 0.4739 0.3204 0.2069 0.2069
0.2393 0.2075 0.2075 0.0738 0.0738 0.0882 0.0882 0.0647 0.0647 0.0520
0.0520 0.0198 0.0198 0.0214 0.0214 0.0156 0.0053 0.0036 0.0017 0.0017
0.0022 0.0015 0.0015 0.0012 0.0012 0.0015 0.0010 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12474.54330723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.18506225
PAW double counting = 12929.76877777 -12370.48115561
entropy T*S EENTRO = 0.00914266
eigenvalues EBANDS = -741284.88632270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -740667.99265950 eV
energy without entropy = -740668.00180216 energy(sigma->0) = -740667.99570705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1283798E+07 (-0.1976708E+07)
number of electron 131.3483696 magnetization 1.2986145
augmentation part -7.4321793 magnetization -3.5331317
Broyden mixing:
rms(total) = 0.42316E+01 rms(broyden)= 0.42312E+01
rms(prec ) = 0.43169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1783
0.9442 0.9442 0.7428 0.7428 0.6280 0.4727 0.4727 0.3120 0.2009 0.2009
0.2579 0.1968 0.1968 0.2058 0.2058 0.1026 0.1026 0.0675 0.0675 0.0563
0.0563 0.0303 0.0303 0.0138 0.0138 0.0169 0.0046 0.0046 0.0036 0.0025
0.0025 0.0022 0.0017 0.0017 0.0009 0.0009 0.0014 0.0010 0.0003 0.0003
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12486.85840653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.91379957
PAW double counting = 13201.42255155 -12642.17351803
entropy T*S EENTRO = -0.00637845
eigenvalues EBANDS = -2025068.55799585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2024465.76227902 eV
energy without entropy = -2024465.75590057 energy(sigma->0) = -2024465.76015287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2431485E+06 (-0.2018658E+07)
number of electron 132.5255090 magnetization 1.1706295
augmentation part -7.2709901 magnetization -2.4781180
Broyden mixing:
rms(total) = 0.66608E+02 rms(broyden)= 0.66608E+02
rms(prec ) = 0.66613E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1736
0.9365 0.9365 0.7375 0.7375 0.6260 0.4728 0.4728 0.3128 0.1996 0.1996
0.2062 0.2062 0.2599 0.2015 0.2015 0.1036 0.1036 0.0647 0.0647 0.0558
0.0558 0.0272 0.0272 0.0164 0.0136 0.0136 0.0103 0.0055 0.0037 0.0037
0.0028 0.0028 0.0017 0.0017 0.0019 0.0010 0.0014 0.0005 0.0010 0.0004
0.0004 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12466.66852422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.64014986
PAW double counting = 13086.83990597 -12527.23648580
entropy T*S EENTRO = 0.00032176
eigenvalues EBANDS = -2268234.86523329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2267614.24489757 eV
energy without entropy = -2267614.24521933 energy(sigma->0) = -2267614.24500483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2001118E+07 (-0.2648694E+06)
number of electron 134.5216124 magnetization 1.1781858
augmentation part -7.6432115 magnetization -3.2917601
Broyden mixing:
rms(total) = 0.10328E+02 rms(broyden)= 0.10289E+02
rms(prec ) = 0.10467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1718
0.9377 0.9377 0.7398 0.7398 0.6250 0.4708 0.4708 0.3155 0.2023 0.2023
0.2093 0.2093 0.2584 0.2007 0.2007 0.1000 0.1000 0.0780 0.0780 0.0674
0.0491 0.0491 0.0459 0.0221 0.0185 0.0124 0.0124 0.0079 0.0050 0.0031
0.0031 0.0030 0.0030 0.0017 0.0017 0.0014 0.0009 0.0009 0.0008 0.0008
0.0011 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12464.87434532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.33970485
PAW double counting = 13080.52838525 -12520.66132009
entropy T*S EENTRO = -0.01643474
eigenvalues EBANDS = -267120.09904892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -266496.13720081 eV
energy without entropy = -266496.12076606 energy(sigma->0) = -266496.13172256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3089363E+07 (-0.3311782E+07)
number of electron 133.6215754 magnetization 1.1973319
augmentation part -7.2324741 magnetization 0.9400061
Broyden mixing:
rms(total) = 0.30449E+02 rms(broyden)= 0.30440E+02
rms(prec ) = 0.30451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1706
0.9380 0.9380 0.7409 0.7409 0.6255 0.4708 0.4708 0.2062 0.2062 0.3135
0.2146 0.2146 0.2628 0.1998 0.1998 0.1031 0.1031 0.0752 0.0752 0.0696
0.0696 0.0672 0.0672 0.0248 0.0248 0.0178 0.0119 0.0119 0.0111 0.0071
0.0054 0.0032 0.0028 0.0028 0.0022 0.0017 0.0017 0.0009 0.0009 0.0014
0.0010 0.0003 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12461.33834205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.34001832
PAW double counting = 12905.77822787 -12345.83191600
entropy T*S EENTRO = -0.01497343
eigenvalues EBANDS = -3356491.97649482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3355859.39824888 eV
energy without entropy = -3355859.38327544 energy(sigma->0) = -3355859.39325773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3106598E+08 (-0.1685603E+08)
number of electron 134.5302498 magnetization 1.4490233
augmentation part -7.2570608 magnetization 2.2882201
Broyden mixing:
rms(total) = 0.24702E+02 rms(broyden)= 0.24702E+02
rms(prec ) = 0.24726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1332
0.7682 0.7682 0.6145 0.3954 0.3954 0.3400 0.3400 0.1863 0.1863 0.2209
0.2209 0.1591 0.0855 0.0855 0.0946 0.0946 0.0684 0.0684 0.0538 0.0538
0.0279 0.0279 0.0154 0.0132 0.0132 0.0057 0.0057 0.0044 0.0044 0.0035
0.0015 0.0015 0.0015 0.0011 0.0006 0.0006 0.0007 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12464.58028550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.57539642
PAW double counting = 12888.83695898 -12329.09027295
entropy T*S EENTRO = 0.02772590
eigenvalues EBANDS = -34422465.03397406
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34421839.08997620 eV
energy without entropy =-34421839.11770210 energy(sigma->0) =-34421839.09921817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3437533E+08 (-0.2277464E+05)
number of electron 133.0562323 magnetization 1.4471202
augmentation part -7.5150855 magnetization -2.2954027
Broyden mixing:
rms(total) = 0.27826E+02 rms(broyden)= 0.27826E+02
rms(prec ) = 0.27833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1300
0.7685 0.7685 0.6139 0.3911 0.3911 0.3450 0.3450 0.1817 0.1817 0.2210
0.2210 0.1583 0.0863 0.0863 0.0953 0.0953 0.0695 0.0695 0.0554 0.0554
0.0261 0.0261 0.0192 0.0120 0.0095 0.0061 0.0062 0.0062 0.0042 0.0042
0.0034 0.0015 0.0015 0.0015 0.0012 0.0009 0.0007 0.0004 0.0001 0.0004
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12464.19628331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.67375465
PAW double counting = 12809.59556769 -12249.82548519
entropy T*S EENTRO = -0.03982495
eigenvalues EBANDS = -47132.24517002
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46505.05968255 eV
energy without entropy = -46505.01985760 energy(sigma->0) = -46505.04640757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5015707E+07 (-0.2772734E+07)
number of electron 136.0186067 magnetization 1.5627591
augmentation part -7.1788767 magnetization 2.5655587
Broyden mixing:
rms(total) = 0.40004E+02 rms(broyden)= 0.40004E+02
rms(prec ) = 0.40021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1277
0.7683 0.7683 0.6145 0.3903 0.3903 0.3458 0.3458 0.1935 0.1935 0.2218
0.2218 0.1557 0.0890 0.0890 0.0952 0.0952 0.0702 0.0702 0.0553 0.0553
0.0246 0.0246 0.0198 0.0123 0.0123 0.0065 0.0065 0.0048 0.0041 0.0041
0.0032 0.0016 0.0016 0.0009 0.0014 0.0005 0.0005 0.0011 0.0002 0.0006
0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12464.11487941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.52700993
PAW double counting = 12812.12093519 -12252.30584316
entropy T*S EENTRO = 0.02861930
eigenvalues EBANDS = -5062838.04927363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5062212.52218378 eV
energy without entropy = -5062212.55080308 energy(sigma->0) = -5062212.53172355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3656426E+07 (-0.4784925E+04)
number of electron 136.4631452 magnetization 1.6545599
augmentation part -7.4643254 magnetization -0.5433476
Broyden mixing:
rms(total) = 0.24568E+02 rms(broyden)= 0.24568E+02
rms(prec ) = 0.24573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1254
0.7681 0.7681 0.6149 0.3905 0.3905 0.3459 0.3459 0.2002 0.2002 0.2226
0.2226 0.1552 0.0990 0.0990 0.0936 0.0936 0.0673 0.0673 0.0494 0.0494
0.0246 0.0246 0.0208 0.0173 0.0123 0.0071 0.0071 0.0057 0.0052 0.0052
0.0046 0.0036 0.0021 0.0021 0.0014 0.0013 0.0013 0.0009 0.0010 0.0005
0.0005 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.23748017
-Hartree energ DENC = -12463.66520543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66559574
PAW double counting = 12839.64234156 -12279.82903755
entropy T*S EENTRO = -0.02103959
eigenvalues EBANDS = -1406416.72300948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1405786.93627836 eV
energy without entropy = -1405786.91523877 energy(sigma->0) = -1405786.92926516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------