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 15:41:37
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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
NPAR = 3
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 0.925 0.529 0.109- 19 2.32 14 2.39 3 2.43
2 0.858 0.234 0.429- 4 2.35 13 2.38 20 2.42
3 0.133 0.450 0.197- 8 2.31 17 2.34 7 2.38 1 2.43
4 0.101 0.285 0.334- 18 2.29 2 2.35 7 2.36 8 2.58
5 0.820 0.336 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.956 0.423 0.517- 8 2.34 13 2.37 24 2.37 11 2.40
7 0.084 0.335 0.137- 21 2.34 5 2.35 4 2.36 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.34 22 2.39 4 2.58
9 0.829 0.549 0.517- 27 2.37 11 2.37
10 0.773 0.246 0.883- 5 2.37 28 2.39 12 2.40 31 2.45
11 0.055 0.512 0.650- 16 2.36 9 2.37 25 2.39 6 2.40
12 0.021 0.207 0.768- 26 2.34 10 2.40 15 2.51
13 0.904 0.312 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.446 0.953- 16 2.33 5 2.34 32 2.36 1 2.39
15 0.140 0.325 0.736- 29 2.34 16 2.39 13 2.40 12 2.51 26 2.52
16 0.099 0.437 0.816- 14 2.33 30 2.35 11 2.36 15 2.39
17 0.416 0.466 0.121- 19 2.28 30 2.33 3 2.34 23 2.56
18 0.372 0.290 0.422- 4 2.29 29 2.33 20 2.35
19 0.685 0.482 0.207- 17 2.28 1 2.32 24 2.34
20 0.650 0.313 0.341- 18 2.35 23 2.35 24 2.42 2 2.42
21 0.330 0.323 0.011- 7 2.34 26 2.34 30 2.38 23 2.38
22 0.437 0.435 0.523- 24 2.36 8 2.39 29 2.45 25 2.48 27 2.52
23 0.567 0.351 0.144- 5 2.34 20 2.35 21 2.38 17 2.56
24 0.693 0.430 0.401- 19 2.34 22 2.36 6 2.37 20 2.42
25 0.313 0.551 0.547- 35 1.73 11 2.39 22 2.48 27 2.54
26 0.280 0.235 0.870- 12 2.34 21 2.34 28 2.40 15 2.52
27 0.598 0.521 0.653- 35 1.69 32 2.35 9 2.37 22 2.52 25 2.54
28 0.538 0.212 0.751- 10 2.39 26 2.40 31 2.54
29 0.401 0.326 0.626- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.369 0.432 0.917- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.675 0.329 0.731- 13 2.32 29 2.38 32 2.38 10 2.45 28 2.54
32 0.632 0.441 0.811- 30 2.32 27 2.35 14 2.36 31 2.38
33 0.661 0.674 0.627- 34 0.74
34 0.637 0.687 0.565- 33 0.74
35 0.439 0.580 0.668- 27 1.69 25 1.73
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)
0.925159270 0.529173500 0.108689410
0.858177790 0.233726380 0.429244070
0.133102110 0.449597280 0.197025870
0.101033840 0.284837430 0.333855310
0.819756110 0.335533150 0.025785340
0.955567950 0.422923890 0.516541940
0.083643500 0.334963000 0.136692660
0.199033250 0.406657940 0.390230970
0.829249010 0.549157510 0.516915900
0.773337210 0.245871590 0.883274780
0.055296470 0.511997250 0.650057340
0.020908500 0.206621630 0.767822430
0.903522570 0.311937820 0.593470760
0.864705180 0.446146000 0.953112800
0.139694920 0.324526770 0.736404290
0.098534860 0.436652720 0.816228370
0.416293360 0.466049650 0.120751270
0.372092590 0.290340170 0.421810740
0.684796780 0.482337620 0.207444100
0.650167540 0.312865790 0.341256270
0.330095150 0.323161680 0.010621020
0.437292170 0.435481190 0.522832610
0.567075960 0.350805670 0.143917440
0.692995980 0.430074370 0.401152330
0.312681750 0.551104830 0.547252650
0.280017300 0.234867350 0.869643190
0.598128170 0.521195760 0.652540610
0.538441920 0.212104490 0.751394580
0.401332360 0.325625870 0.625941740
0.369279510 0.431609240 0.917469450
0.674873540 0.329148020 0.730500850
0.631898280 0.440678300 0.811449120
0.661449480 0.674154600 0.627235720
0.636589480 0.686562060 0.565205630
0.439236460 0.580181610 0.668120600
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= 105
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 37
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)
0.92515927 0.52917350 0.10868941
0.85817779 0.23372638 0.42924407
0.13310211 0.44959728 0.19702587
0.10103384 0.28483743 0.33385531
0.81975611 0.33553315 0.02578534
0.95556795 0.42292389 0.51654194
0.08364350 0.33496300 0.13669266
0.19903325 0.40665794 0.39023097
0.82924901 0.54915751 0.51691590
0.77333721 0.24587159 0.88327478
0.05529647 0.51199725 0.65005734
0.02090850 0.20662163 0.76782243
0.90352257 0.31193782 0.59347076
0.86470518 0.44614600 0.95311280
0.13969492 0.32452677 0.73640429
0.09853486 0.43665272 0.81622837
0.41629336 0.46604965 0.12075127
0.37209259 0.29034017 0.42181074
0.68479678 0.48233762 0.20744410
0.65016754 0.31286579 0.34125627
0.33009515 0.32316168 0.01062102
0.43729217 0.43548119 0.52283261
0.56707596 0.35080567 0.14391744
0.69299598 0.43007437 0.40115233
0.31268175 0.55110483 0.54725265
0.28001730 0.23486735 0.86964319
0.59812817 0.52119576 0.65254061
0.53844192 0.21210449 0.75139458
0.40133236 0.32562587 0.62594174
0.36927951 0.43160924 0.91746945
0.67487354 0.32914802 0.73050085
0.63189828 0.44067830 0.81144912
0.66144948 0.67415460 0.62723572
0.63658948 0.68656206 0.56520563
0.43923646 0.58018161 0.66812060
position of ions in cartesian coordinates (Angst):
7.08958800 10.40519145 1.17789540
6.57630222 4.59578518 4.65182959
1.01997478 8.84047628 2.13522058
0.77423242 5.60078687 3.61807680
6.28187305 6.59762188 0.27944243
7.32261276 8.31599474 5.59789930
0.64096850 6.58641097 1.48137390
1.52521170 7.99615574 4.22903448
6.35461809 10.79813903 5.60195201
5.92616037 4.83459766 9.57227844
0.42374238 10.06745313 7.04484041
0.16022393 4.06282177 8.32109131
6.92378381 6.13366455 6.43159693
6.62632226 8.77261341 10.32913122
1.07049614 6.38120233 7.98060476
0.75508249 8.58594610 8.84567907
3.19009765 9.16398087 1.30861291
2.85138273 5.70898780 4.57127266
5.24766620 9.48425286 2.24812565
4.98229888 6.15191132 3.69828292
2.52955214 6.35436043 0.11510276
3.35101363 8.56291019 5.66607293
4.34555979 6.89792697 1.55967072
5.31049749 8.45659534 4.34739210
2.39611152 10.83642938 5.93071925
2.14580057 4.61822019 9.42454936
4.58351598 10.24832435 7.07175225
4.12613428 4.17063180 8.14305843
3.07545001 6.40281404 6.78349338
2.82982581 8.48677565 9.94285497
5.17162342 6.47207043 7.91662764
4.84229971 8.66510148 8.79388509
5.06875351 13.25596932 6.79751658
4.87824884 13.49993844 6.12528037
3.36591292 11.40816902 7.24059665
--------------------------------------------------------------------------------------------------------
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 254499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 1358
Maximum index for augmentation-charges 1457 (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 : 1680
total energy-change (2. order) : 0.6000427E+03 (-0.3891886E+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 = 9080.01837143
-Hartree energ DENC = -12361.00848759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01065270
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01821874
eigenvalues EBANDS = -196.39633525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.04274536 eV
energy without entropy = 600.06096410 energy(sigma->0) = 600.04881827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6888737E+03 (-0.6549884E+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 = 9080.01837143
-Hartree energ DENC = -12361.00848759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01065270
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01155997
eigenvalues EBANDS = -885.27671268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83097330 eV
energy without entropy = -88.81941333 energy(sigma->0) = -88.82711998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.7339372E+02 (-0.7161578E+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 = 9080.01837143
-Hartree energ DENC = -12361.00848759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01065270
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02990267
eigenvalues EBANDS = -958.65209065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.22469397 eV
energy without entropy = -162.19479130 energy(sigma->0) = -162.21472641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.3081597E+01 (-0.3062377E+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 = 9080.01837143
-Hartree energ DENC = -12361.00848759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01065270
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.03003361
eigenvalues EBANDS = -961.73355700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.30629126 eV
energy without entropy = -165.27625766 energy(sigma->0) = -165.29628006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.1493956E+00 (-0.1493054E+00)
number of electron 136.0000008 magnetization 30.3225369
augmentation part -6.9854165 magnetization 26.9133357
Broyden mixing:
rms(total) = 0.25255E+01 rms(broyden)= 0.25253E+01
rms(prec ) = 0.26574E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12361.00848759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01065270
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.03006255
eigenvalues EBANDS = -961.88292364
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.45568684 eV
energy without entropy = -165.42562429 energy(sigma->0) = -165.44566599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1655867E+04 (-0.1627941E+04)
number of electron 136.0000018 magnetization 30.0485252
augmentation part -6.9772483 magnetization 26.5677126
Broyden mixing:
rms(total) = 0.67822E+01 rms(broyden)= 0.66751E+01
rms(prec ) = 0.69338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0469
0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12464.26221719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.99381974
PAW double counting = 6199.89467509 -5640.47367955
entropy T*S EENTRO = -0.03588964
eigenvalues EBANDS = -2530.55825974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1821.32303165 eV
energy without entropy = -1821.28714201 energy(sigma->0) = -1821.31106843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.1692387E+04 (-0.3333465E+03)
number of electron 136.0000010 magnetization 26.0177075
augmentation part -7.0848695 magnetization 21.1335186
Broyden mixing:
rms(total) = 0.19669E+01 rms(broyden)= 0.17067E+01
rms(prec ) = 0.17524E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4461
0.8188 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12462.92176550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.40672872
PAW double counting = 6475.19957983 -5915.27149230
entropy T*S EENTRO = -0.01012143
eigenvalues EBANDS = -844.63160649
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.93597549 eV
energy without entropy = -128.92585406 energy(sigma->0) = -128.93260168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1084283E+02 (-0.4561655E+01)
number of electron 136.0000009 magnetization 21.2322896
augmentation part -7.0461444 magnetization 17.9072467
Broyden mixing:
rms(total) = 0.11833E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.11978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.4769 0.0730 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12503.23361085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.51975781
PAW double counting = 9470.34046638 -8910.52474590
entropy T*S EENTRO = -0.03107497
eigenvalues EBANDS = -814.91624077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.77880481 eV
energy without entropy = -139.74772983 energy(sigma->0) = -139.76844648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2286988E+01 (-0.9309257E+01)
number of electron 136.0000011 magnetization 18.3981131
augmentation part -6.9683869 magnetization 15.7332872
Broyden mixing:
rms(total) = 0.90672E+00 rms(broyden)= 0.90577E+00
rms(prec ) = 0.92527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
1.8548 0.0730 0.5979 0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12548.13791593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.30309900
PAW double counting = 12222.18031616 -11664.18413805
entropy T*S EENTRO = -0.02368970
eigenvalues EBANDS = -767.12944950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.49181689 eV
energy without entropy = -137.46812719 energy(sigma->0) = -137.48392032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.1258703E+07 (-0.1226015E+07)
number of electron 136.0000007 magnetization 18.4028039
augmentation part -6.6377746 magnetization -19.5784312
Broyden mixing:
rms(total) = 0.22515E+02 rms(broyden)= 0.22497E+02
rms(prec ) = 0.22643E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.8573 0.0730 0.6018 0.6018 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12571.24061009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.59858478
PAW double counting = 13218.07612994 -12659.75830274
entropy T*S EENTRO = 0.01029022
eigenvalues EBANDS = -1259447.48974786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1258840.89466620 eV
energy without entropy = -1258840.90495641 energy(sigma->0) = -1258840.89809627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1258772E+07 (-0.8524419E+03)
number of electron 136.0000007 magnetization 17.6825564
augmentation part -6.5674792 magnetization -4.2478618
Broyden mixing:
rms(total) = 0.43349E+01 rms(broyden)= 0.42707E+01
rms(prec ) = 0.42830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5582
2.0109 0.7079 0.4947 0.0731 0.0609 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12571.23654390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.78183011
PAW double counting = 13214.33440396 -12656.46632660
entropy T*S EENTRO = 0.01293558
eigenvalues EBANDS = -679.32900526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.36020720 eV
energy without entropy = -69.37314278 energy(sigma->0) = -69.36451906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.4928829E+03 (-0.3845753E+03)
number of electron 136.0000032 magnetization 16.9968984
augmentation part -6.7910464 magnetization 10.8939952
Broyden mixing:
rms(total) = 0.82323E+01 rms(broyden)= 0.80698E+01
rms(prec ) = 0.87807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5148
2.1431 0.7469 0.5166 0.0730 0.0612 0.0612 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12577.23053980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.09015556
PAW double counting = 14270.01317559 -13711.60210860
entropy T*S EENTRO = -0.01806404
eigenvalues EBANDS = -1162.42158493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -562.24311821 eV
energy without entropy = -562.22505417 energy(sigma->0) = -562.23709687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.4228054E+03 (-0.7019547E+03)
number of electron 136.0000007 magnetization 14.6396379
augmentation part -6.8845167 magnetization 12.2690408
Broyden mixing:
rms(total) = 0.15617E+01 rms(broyden)= 0.69664E+00
rms(prec ) = 0.71263E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
2.4262 0.6925 0.6925 0.3252 0.0733 0.0677 0.0677 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12580.51665128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.94265538
PAW double counting = 14570.42303453 -14012.06557685
entropy T*S EENTRO = 0.00961621
eigenvalues EBANDS = -740.45160024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.43767387 eV
energy without entropy = -139.44729009 energy(sigma->0) = -139.44087928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.1138741E+02 (-0.2696466E+01)
number of electron 136.0000008 magnetization 12.6798029
augmentation part -6.9568383 magnetization 11.0092843
Broyden mixing:
rms(total) = 0.68218E+00 rms(broyden)= 0.62382E+00
rms(prec ) = 0.62901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6083
2.5737 0.9975 0.7398 0.4791 0.4791 0.0731 0.0651 0.0651 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12591.62230572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.66901282
PAW double counting = 15474.42477017 -14916.59054257
entropy T*S EENTRO = -0.01122729
eigenvalues EBANDS = -734.46292963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.82508874 eV
energy without entropy = -150.81386145 energy(sigma->0) = -150.82134631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.7078030E+01 (-0.4258625E+00)
number of electron 136.0000008 magnetization 9.7125409
augmentation part -6.9442497 magnetization 8.6006166
Broyden mixing:
rms(total) = 0.64570E+00 rms(broyden)= 0.64304E+00
rms(prec ) = 0.65005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
2.8654 1.4591 0.7644 0.7644 0.4735 0.4735 0.0731 0.0653 0.0653 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12592.53797546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.50835321
PAW double counting = 15060.19950226 -14502.18874955
entropy T*S EENTRO = -0.00086315
eigenvalues EBANDS = -736.97283889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.90311887 eV
energy without entropy = -157.90225572 energy(sigma->0) = -157.90283115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.1049935E+01 (-0.2342215E+01)
number of electron 136.0000011 magnetization 7.9291664
augmentation part -6.9314635 magnetization 7.3342026
Broyden mixing:
rms(total) = 0.65471E+00 rms(broyden)= 0.65466E+00
rms(prec ) = 0.66226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
3.4269 1.8451 0.7559 0.6470 0.6470 0.5388 0.4093 0.0731 0.0653 0.0653
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12596.21368956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.58883365
PAW double counting = 14911.78881773 -14354.68626548
entropy T*S EENTRO = -0.00272366
eigenvalues EBANDS = -729.35651809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.95305358 eV
energy without entropy = -158.95032992 energy(sigma->0) = -158.95214569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.5168654E+01 (-0.9634729E+00)
number of electron 136.0000010 magnetization 5.8479726
augmentation part -6.9215620 magnetization 5.5903681
Broyden mixing:
rms(total) = 0.61167E+00 rms(broyden)= 0.61161E+00
rms(prec ) = 0.61439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
3.5289 1.9526 0.8115 0.8115 0.6051 0.5217 0.5217 0.4059 0.0731 0.0653
0.0653 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12594.00793228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.57947550
PAW double counting = 15003.83467248 -14445.60049341
entropy T*S EENTRO = -0.00238723
eigenvalues EBANDS = -735.87225071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.12170753 eV
energy without entropy = -164.11932030 energy(sigma->0) = -164.12091179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.1407514E+02 (-0.7255356E+01)
number of electron 136.0000006 magnetization 5.8416832
augmentation part -6.8868347 magnetization 5.8701898
Broyden mixing:
rms(total) = 0.12130E+01 rms(broyden)= 0.12099E+01
rms(prec ) = 0.12203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
3.5994 1.9574 0.8158 0.8158 0.5529 0.5529 0.5840 0.4142 0.0731 0.0653
0.0653 0.0018 0.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12590.26579632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.55395139
PAW double counting = 14717.70422414 -14162.48653734
entropy T*S EENTRO = 0.01789102
eigenvalues EBANDS = -748.71883437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.19684514 eV
energy without entropy = -178.21473616 energy(sigma->0) = -178.20280881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.8416427E+01 (-0.8969095E+01)
number of electron 136.0000009 magnetization 4.3877975
augmentation part -6.9212237 magnetization 4.3850187
Broyden mixing:
rms(total) = 0.62712E+00 rms(broyden)= 0.62351E+00
rms(prec ) = 0.63010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8427
4.5302 2.5660 1.1467 0.7114 0.6196 0.6196 0.4761 0.4761 0.4214 0.0731
0.0653 0.0653 0.0018 0.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12590.18727541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.59436283
PAW double counting = 14726.11822080 -14168.15315734
entropy T*S EENTRO = 0.01804668
eigenvalues EBANDS = -743.08804934
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.78041831 eV
energy without entropy = -169.79846499 energy(sigma->0) = -169.78643387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) :-0.1851132E+01 (-0.3335412E+00)
number of electron 136.0000009 magnetization 3.6922960
augmentation part -6.9142143 magnetization 3.7266615
Broyden mixing:
rms(total) = 0.60405E+00 rms(broyden)= 0.60389E+00
rms(prec ) = 0.60890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
5.6964 2.3889 1.0308 1.0308 0.5666 0.5666 0.6134 0.6134 0.4563 0.4506
0.0731 0.0653 0.0653 0.0018 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12584.76606710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.00440537
PAW double counting = 14499.49113802 -13941.31445366
entropy T*S EENTRO = 0.03100550
eigenvalues EBANDS = -749.17492707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.63155056 eV
energy without entropy = -171.66255606 energy(sigma->0) = -171.64188572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.6155122E+00 (-0.7981856E-01)
number of electron 136.0000010 magnetization 3.3984519
augmentation part -6.9119897 magnetization 3.3898084
Broyden mixing:
rms(total) = 0.58886E+00 rms(broyden)= 0.58885E+00
rms(prec ) = 0.59366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
5.9701 2.4084 1.3772 1.3772 0.6002 0.6002 0.6602 0.6602 0.5193 0.5193
0.4156 0.0731 0.0653 0.0653 0.0018 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12581.02668849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.73787932
PAW double counting = 14568.79257120 -14010.31440696
entropy T*S EENTRO = 0.03188162
eigenvalues EBANDS = -753.09869995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.24706277 eV
energy without entropy = -172.27894439 energy(sigma->0) = -172.25768997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.1599098E+01 (-0.5910061E+00)
number of electron 136.0000011 magnetization 3.1231941
augmentation part -6.9174025 magnetization 3.1104574
Broyden mixing:
rms(total) = 0.56702E+00 rms(broyden)= 0.56697E+00
rms(prec ) = 0.56893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
6.0299 2.5359 1.4348 1.4348 0.5565 0.5565 0.6712 0.6712 0.5195 0.5195
0.4161 0.4161 0.0731 0.0653 0.0653 0.0018 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12573.82735922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.35595087
PAW double counting = 14430.49715941 -13872.80627112
entropy T*S EENTRO = 0.02554952
eigenvalues EBANDS = -757.28725210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.64796526 eV
energy without entropy = -170.67351478 energy(sigma->0) = -170.65648177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1567051E+01 (-0.4245637E+00)
number of electron 136.0000010 magnetization 2.7084931
augmentation part -6.9167188 magnetization 2.6844565
Broyden mixing:
rms(total) = 0.54281E+00 rms(broyden)= 0.54278E+00
rms(prec ) = 0.54620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
6.4530 2.5725 1.6556 1.6556 0.8045 0.5895 0.5895 0.6539 0.6539 0.6332
0.4446 0.4446 0.4070 0.0731 0.0653 0.0653 0.0018 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12570.83073096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49735723
PAW double counting = 14267.73437620 -13709.40382066
entropy T*S EENTRO = 0.02494202
eigenvalues EBANDS = -762.34858462
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.21501613 eV
energy without entropy = -172.23995815 energy(sigma->0) = -172.22333013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.1914193E+01 (-0.2406732E+00)
number of electron 136.0000009 magnetization 2.4443487
augmentation part -6.9147414 magnetization 2.4196657
Broyden mixing:
rms(total) = 0.58379E+00 rms(broyden)= 0.58373E+00
rms(prec ) = 0.59345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
6.7254 2.5139 1.8406 1.8406 0.9107 0.5960 0.5960 0.7244 0.7244 0.6056
0.4580 0.4580 0.4289 0.3570 0.0731 0.0653 0.0653 0.0018 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12565.63507386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72031108
PAW double counting = 14155.24827646 -13596.75946904
entropy T*S EENTRO = 0.02439095
eigenvalues EBANDS = -769.39318217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12920962 eV
energy without entropy = -174.15360057 energy(sigma->0) = -174.13733994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.2656657E+01 (-0.1522304E+01)
number of electron 136.0000007 magnetization 2.4437720
augmentation part -6.9085779 magnetization 2.4304380
Broyden mixing:
rms(total) = 0.87143E+00 rms(broyden)= 0.87072E+00
rms(prec ) = 0.88340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
6.7256 2.5148 1.8403 1.8403 0.9115 0.5959 0.5959 0.7237 0.7237 0.6058
0.4583 0.4583 0.4290 0.3582 0.0731 0.0653 0.0653 0.0018 0.0244 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12563.87586581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86174719
PAW double counting = 14086.85313089 -13529.24115207
entropy T*S EENTRO = 0.02439130
eigenvalues EBANDS = -772.79078297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.78586672 eV
energy without entropy = -176.81025802 energy(sigma->0) = -176.79399716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.5690395E+01 (-0.2150991E+01)
number of electron 136.0000011 magnetization 2.2488252
augmentation part -6.9236979 magnetization 2.2276518
Broyden mixing:
rms(total) = 0.63202E+00 rms(broyden)= 0.63152E+00
rms(prec ) = 0.63300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
6.7797 2.5990 1.9321 1.9321 0.8779 0.7674 0.7674 0.6311 0.6311 0.5937
0.4800 0.4800 0.4203 0.2813 0.2813 0.0731 0.0653 0.0653 0.0018 0.0244
0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12563.92901763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85801032
PAW double counting = 14083.11994848 -13526.59891617
entropy T*S EENTRO = 0.02432543
eigenvalues EBANDS = -765.95996113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.09547222 eV
energy without entropy = -171.11979765 energy(sigma->0) = -171.10358069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.3221609E+03 (-0.2867641E+03)
number of electron 136.0000010 magnetization 2.2656187
augmentation part -6.7731999 magnetization 1.3307716
Broyden mixing:
rms(total) = 0.83781E+01 rms(broyden)= 0.82372E+01
rms(prec ) = 0.90178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
6.7725 2.6301 1.9396 1.9396 0.8543 0.7727 0.7727 0.6321 0.6321 0.5993
0.4787 0.4787 0.4208 0.2842 0.2842 0.0731 0.0653 0.0653 0.0511 0.0244
0.0018 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12563.18340084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92954588
PAW double counting = 13945.07789658 -13381.54529715
entropy T*S EENTRO = -0.03070845
eigenvalues EBANDS = -1095.75151523
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.25641185 eV
energy without entropy = -493.22570340 energy(sigma->0) = -493.24617570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2745
total energy-change (2. order) :-0.3971179E+05 (-0.1528607E+05)
number of electron 136.0000027 magnetization 2.2178857
augmentation part -6.8723595 magnetization 10.1111475
Broyden mixing:
rms(total) = 0.13801E+02 rms(broyden)= 0.13724E+02
rms(prec ) = 0.14314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
6.8206 2.5889 1.9249 1.9249 0.9178 0.7495 0.7495 0.6286 0.6286 0.5831
0.4842 0.4842 0.4218 0.2691 0.2691 0.0731 0.0653 0.0653 0.0571 0.0244
0.0018 0.0033 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12563.75868397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.34171049
PAW double counting = 14003.25572185 -13377.06487274
entropy T*S EENTRO = -0.01617762
eigenvalues EBANDS = -40873.22613972
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40205.04570357 eV
energy without entropy = -40205.02952595 energy(sigma->0) = -40205.04031103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.4004576E+05 (-0.8741737E+04)
number of electron 136.0000009 magnetization 2.1894244
augmentation part -6.8866303 magnetization 3.7460336
Broyden mixing:
rms(total) = 0.23870E+01 rms(broyden)= 0.12062E+01
rms(prec ) = 0.12725E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
6.8438 2.4924 1.8811 1.8811 1.0204 0.7229 0.7229 0.6270 0.6270 0.5653
0.4869 0.4869 0.4228 0.2635 0.2635 0.0731 0.0653 0.0653 0.0600 0.0244
0.0207 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12564.73518890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.97322078
PAW double counting = 13955.35657678 -13412.50252563
entropy T*S EENTRO = -0.01274998
eigenvalues EBANDS = -747.52582131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.28677069 eV
energy without entropy = -159.27402071 energy(sigma->0) = -159.28252070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.9848285E+01 (-0.1522312E+02)
number of electron 136.0000008 magnetization 2.1712730
augmentation part -6.9121589 magnetization 2.3430957
Broyden mixing:
rms(total) = 0.67021E+00 rms(broyden)= 0.52173E+00
rms(prec ) = 0.52790E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
6.8432 2.4644 1.8850 1.8850 1.0138 0.7212 0.7212 0.6324 0.6324 0.5650
0.4904 0.4904 0.4228 0.2254 0.2254 0.0731 0.0653 0.0653 0.1210 0.0624
0.0624 0.0244 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12563.49429632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.16837981
PAW double counting = 14095.97050381 -13537.66185729
entropy T*S EENTRO = 0.01108211
eigenvalues EBANDS = -766.89826746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.13505584 eV
energy without entropy = -169.14613794 energy(sigma->0) = -169.13874987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.3367916E+01 (-0.1608459E+01)
number of electron 136.0000010 magnetization 1.8952325
augmentation part -6.9141801 magnetization 1.8705470
Broyden mixing:
rms(total) = 0.48557E+00 rms(broyden)= 0.47828E+00
rms(prec ) = 0.48314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7915
6.8836 2.4569 1.9167 1.9167 0.9707 0.7214 0.7214 0.6421 0.6421 0.5782
0.4733 0.4733 0.4223 0.3606 0.3606 0.3361 0.3361 0.0731 0.0653 0.0653
0.0658 0.0658 0.0244 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12562.43277262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00404133
PAW double counting = 14039.82354425 -13481.77159820
entropy T*S EENTRO = 0.02308669
eigenvalues EBANDS = -770.24734948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.50297156 eV
energy without entropy = -172.52605825 energy(sigma->0) = -172.51066712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1689
total energy-change (2. order) :-0.2553946E+02 (-0.2480330E+03)
number of electron 136.0000011 magnetization 1.8825767
augmentation part -6.9504193 magnetization 1.8260875
Broyden mixing:
rms(total) = 0.82066E+00 rms(broyden)= 0.82051E+00
rms(prec ) = 0.88903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
6.9003 2.3619 1.9345 1.9345 0.9767 0.7350 0.7350 0.6438 0.6438 0.5694
0.4665 0.4665 0.4232 0.3593 0.3593 0.3480 0.3480 0.0731 0.0653 0.0653
0.0831 0.0659 0.0659 0.0244 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12560.85127401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.14365415
PAW double counting = 13928.01399923 -13408.46029652
entropy T*S EENTRO = 0.03289083
eigenvalues EBANDS = -758.74025448
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.04242998 eV
energy without entropy = -198.07532081 energy(sigma->0) = -198.05339359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) : 0.2371846E+02 (-0.1377286E+02)
number of electron 136.0000005 magnetization 1.9024338
augmentation part -6.9005136 magnetization 1.8745058
Broyden mixing:
rms(total) = 0.74612E+00 rms(broyden)= 0.74530E+00
rms(prec ) = 0.78123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
6.8955 2.4303 1.9184 1.9184 1.0111 0.7230 0.7230 0.6441 0.6441 0.5602
0.4586 0.4586 0.4253 0.3721 0.3721 0.3438 0.3438 0.0731 0.0653 0.0653
0.1142 0.0655 0.0655 0.0265 0.0244 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12560.92200415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.13657351
PAW double counting = 13931.01748556 -13372.08386669
entropy T*S EENTRO = 0.02497282
eigenvalues EBANDS = -774.33013932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.32396616 eV
energy without entropy = -174.34893898 energy(sigma->0) = -174.33229043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.1986979E+01 (-0.4026240E+01)
number of electron 136.0000010 magnetization 1.6687784
augmentation part -6.9131537 magnetization 1.6366786
Broyden mixing:
rms(total) = 0.44957E+00 rms(broyden)= 0.44918E+00
rms(prec ) = 0.45443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
7.1175 2.3140 2.1203 2.1203 1.1063 0.7403 0.7403 0.6868 0.6868 0.5903
0.5903 0.5659 0.5659 0.4586 0.4586 0.4104 0.3288 0.3288 0.0731 0.0653
0.0653 0.1011 0.0657 0.0657 0.0244 0.0170 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12560.96177968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.15073289
PAW double counting = 13898.87802027 -13340.55939254
entropy T*S EENTRO = 0.02404732
eigenvalues EBANDS = -771.67330835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.33698674 eV
energy without entropy = -172.36103406 energy(sigma->0) = -172.34500252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.3116289E+01 (-0.2067064E+01)
number of electron 136.0000012 magnetization 1.5559699
augmentation part -6.9232351 magnetization 1.5333738
Broyden mixing:
rms(total) = 0.51615E+00 rms(broyden)= 0.51588E+00
rms(prec ) = 0.52663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7801
7.3176 2.3617 2.3617 1.9730 0.9094 0.9094 1.0187 0.6819 0.6819 0.6066
0.6066 0.6016 0.6016 0.5269 0.4252 0.3847 0.3207 0.3207 0.3050 0.0731
0.0653 0.0653 0.1022 0.0657 0.0657 0.0244 0.0169 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12560.46899450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.12421910
PAW double counting = 13879.84822552 -13323.14576400
entropy T*S EENTRO = 0.02396174
eigenvalues EBANDS = -767.46006669
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.22069790 eV
energy without entropy = -169.24465964 energy(sigma->0) = -169.22868515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) : 0.5988794E+00 (-0.5010323E+01)
number of electron 136.0000011 magnetization 1.5539824
augmentation part -6.9214790 magnetization 1.5285612
Broyden mixing:
rms(total) = 0.53304E+00 rms(broyden)= 0.53296E+00
rms(prec ) = 0.54013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
7.2949 2.4845 2.4845 1.8271 0.8544 0.8544 0.8805 0.8805 0.7145 0.7145
0.5841 0.5841 0.5231 0.5231 0.4355 0.4355 0.2868 0.2868 0.2782 0.2782
0.0731 0.0653 0.0653 0.1015 0.0657 0.0657 0.0244 0.0169 0.0018 0.0030
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12560.34514732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10366478
PAW double counting = 13891.70141704 -13333.58397527
entropy T*S EENTRO = 0.02376472
eigenvalues EBANDS = -768.42037201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.62181850 eV
energy without entropy = -168.64558321 energy(sigma->0) = -168.62974007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) :-0.3725022E+01 (-0.2686167E+01)
number of electron 136.0000010 magnetization 1.4819124
augmentation part -6.9176281 magnetization 1.4605546
Broyden mixing:
rms(total) = 0.43525E+00 rms(broyden)= 0.43516E+00
rms(prec ) = 0.44036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
7.4676 2.5801 2.5801 1.8410 1.0006 1.0006 0.8868 0.8868 0.7244 0.5978
0.5978 0.6359 0.5709 0.5709 0.4268 0.4268 0.3446 0.3446 0.3178 0.3178
0.0731 0.0653 0.0653 0.1027 0.0657 0.0657 0.0393 0.0244 0.0169 0.0018
0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12560.18770492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11074049
PAW double counting = 13891.56242687 -13333.50738878
entropy T*S EENTRO = 0.02385659
eigenvalues EBANDS = -772.23344871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.34684030 eV
energy without entropy = -172.37069690 energy(sigma->0) = -172.35479250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.3427075E+00 (-0.6805683E-01)
number of electron 136.0000010 magnetization 1.4284312
augmentation part -6.9160786 magnetization 1.4093006
Broyden mixing:
rms(total) = 0.42991E+00 rms(broyden)= 0.42990E+00
rms(prec ) = 0.43646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
7.5928 2.6626 2.6626 1.7776 1.1450 1.1450 0.8757 0.8604 0.8604 0.6113
0.6113 0.6103 0.4950 0.4950 0.4503 0.4503 0.3389 0.3389 0.3452 0.3452
0.2429 0.0731 0.0653 0.0653 0.1042 0.0657 0.0657 0.0536 0.0244 0.0169
0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12560.29280271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09099736
PAW double counting = 13880.37740680 -13322.20078286
entropy T*S EENTRO = 0.02384837
eigenvalues EBANDS = -772.61237921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.68954785 eV
energy without entropy = -172.71339622 energy(sigma->0) = -172.69749730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2131843E+00 (-0.9135786E-02)
number of electron 136.0000010 magnetization 1.3647178
augmentation part -6.9160763 magnetization 1.3471910
Broyden mixing:
rms(total) = 0.42972E+00 rms(broyden)= 0.42971E+00
rms(prec ) = 0.43724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7652
7.6244 2.6611 2.6611 1.7503 1.2324 1.2324 0.8649 0.8514 0.8514 0.6043
0.6043 0.6231 0.5186 0.5186 0.4388 0.4388 0.3801 0.3801 0.3344 0.3344
0.2869 0.2869 0.0731 0.0653 0.0653 0.1037 0.0657 0.0657 0.0515 0.0244
0.0169 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12560.13953530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07503406
PAW double counting = 13887.95523531 -13329.68020269
entropy T*S EENTRO = 0.02379335
eigenvalues EBANDS = -773.09314790
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.90273216 eV
energy without entropy = -172.92652551 energy(sigma->0) = -172.91066328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) : 0.1109123E+00 (-0.7679608E-02)
number of electron 136.0000010 magnetization 1.2364792
augmentation part -6.9164866 magnetization 1.2210309
Broyden mixing:
rms(total) = 0.41961E+00 rms(broyden)= 0.41961E+00
rms(prec ) = 0.42714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
7.7382 2.6531 2.6531 1.6972 1.5799 1.5799 0.9618 0.6921 0.6921 0.7930
0.7930 0.5964 0.5964 0.5881 0.5393 0.5393 0.5125 0.4268 0.4059 0.4059
0.3204 0.3204 0.3169 0.0731 0.0653 0.0653 0.1038 0.0657 0.0657 0.0517
0.0244 0.0169 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12559.84194094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05248137
PAW double counting = 13903.00036666 -13344.67694504
entropy T*S EENTRO = 0.02371787
eigenvalues EBANDS = -773.35069618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.79181989 eV
energy without entropy = -172.81553776 energy(sigma->0) = -172.79972584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.7884738E+00 (-0.4360113E-01)
number of electron 136.0000010 magnetization 1.1690294
augmentation part -6.9186063 magnetization 1.1599737
Broyden mixing:
rms(total) = 0.39881E+00 rms(broyden)= 0.39880E+00
rms(prec ) = 0.40410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
7.9673 2.6436 2.6436 2.1428 2.1428 1.8066 0.8372 0.8372 0.9036 0.8013
0.8013 0.6429 0.6429 0.6488 0.4931 0.4931 0.5265 0.5265 0.4125 0.3958
0.3958 0.3202 0.3202 0.3431 0.0731 0.0653 0.0653 0.1038 0.0657 0.0657
0.0517 0.0244 0.0169 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12559.36271454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96854863
PAW double counting = 13962.32172594 -13404.24979065
entropy T*S EENTRO = 0.02358651
eigenvalues EBANDS = -772.87376384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00334608 eV
energy without entropy = -172.02693259 energy(sigma->0) = -172.01120825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.1932477E+01 (-0.3518211E+00)
number of electron 136.0000011 magnetization 1.1312799
augmentation part -6.9241822 magnetization 1.1252163
Broyden mixing:
rms(total) = 0.38110E+00 rms(broyden)= 0.38104E+00
rms(prec ) = 0.38423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
8.2270 2.7100 2.7100 2.1811 2.1811 1.8895 0.9148 0.9148 0.8364 0.8364
0.6653 0.6653 0.7360 0.7360 0.5153 0.5153 0.5321 0.5321 0.4880 0.4219
0.3982 0.3982 0.3197 0.3197 0.3241 0.0731 0.0653 0.0653 0.1038 0.0657
0.0657 0.0517 0.0244 0.0169 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12558.94265286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89690290
PAW double counting = 13986.40244080 -13428.75969932
entropy T*S EENTRO = 0.02350059
eigenvalues EBANDS = -771.00371500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.07086957 eV
energy without entropy = -170.09437016 energy(sigma->0) = -170.07870310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) :-0.2233069E+01 (-0.4395125E+00)
number of electron 136.0000010 magnetization 1.1017957
augmentation part -6.9191534 magnetization 1.0933103
Broyden mixing:
rms(total) = 0.38692E+00 rms(broyden)= 0.38685E+00
rms(prec ) = 0.39409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
8.2744 2.6361 2.6361 2.4162 2.4162 1.9304 0.9394 0.9394 0.8622 0.8622
0.7938 0.6593 0.6593 0.6630 0.5236 0.5236 0.5405 0.5405 0.4916 0.4249
0.3984 0.3984 0.3198 0.3198 0.3173 0.2566 0.0731 0.0653 0.0653 0.1038
0.0657 0.0657 0.0517 0.0244 0.0169 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12558.63021601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91799197
PAW double counting = 13951.45791581 -13393.09543212
entropy T*S EENTRO = 0.02351987
eigenvalues EBANDS = -774.24789302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.30393831 eV
energy without entropy = -172.32745819 energy(sigma->0) = -172.31177827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) :-0.3120828E+01 (-0.6461227E+00)
number of electron 136.0000008 magnetization 1.0652999
augmentation part -6.9111442 magnetization 1.0523800
Broyden mixing:
rms(total) = 0.53044E+00 rms(broyden)= 0.53016E+00
rms(prec ) = 0.55314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
8.3732 2.6307 2.6307 2.5654 2.5654 1.9696 0.9386 0.9386 0.8681 0.8681
0.7587 0.6561 0.6561 0.6797 0.5162 0.5162 0.5635 0.5635 0.4744 0.4251
0.3931 0.3931 0.3198 0.3198 0.3271 0.1903 0.1903 0.0731 0.0653 0.0653
0.1038 0.0657 0.0657 0.0517 0.0244 0.0169 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12558.33055943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90287813
PAW double counting = 13944.38929411 -13384.97180091
entropy T*S EENTRO = 0.02351732
eigenvalues EBANDS = -778.73849828
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.42476619 eV
energy without entropy = -175.44828351 energy(sigma->0) = -175.43260530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.2661327E+03 (-0.2374166E+03)
number of electron 135.9999579 magnetization 1.0714938
augmentation part -6.7971994 magnetization 0.6053200
Broyden mixing:
rms(total) = 0.86752E+01 rms(broyden)= 0.86206E+01
rms(prec ) = 0.88565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
8.3725 2.6253 2.6253 2.5612 2.5612 1.9772 0.9391 0.9391 0.8657 0.8657
0.6577 0.6577 0.7202 0.7202 0.5157 0.5157 0.5623 0.5623 0.4766 0.4248
0.3931 0.3931 0.3198 0.3198 0.3268 0.1865 0.1865 0.0731 0.0653 0.0653
0.1038 0.0657 0.0657 0.0517 0.0244 0.0169 0.0018 0.0030 0.0030 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12558.13677260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85541595
PAW double counting = 13953.51091001 -13396.25257577
entropy T*S EENTRO = -0.00508041
eigenvalues EBANDS = -1042.92472899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.55750459 eV
energy without entropy = -441.55242419 energy(sigma->0) = -441.55581112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.2795899E+03 (-0.6183724E+03)
number of electron 136.0000004 magnetization 0.5859100
augmentation part -6.9035478 magnetization 1.1850653
Broyden mixing:
rms(total) = 0.95839E+00 rms(broyden)= 0.56640E+00
rms(prec ) = 0.58028E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
8.3952 2.6335 2.6335 2.5473 2.5473 1.9215 0.9455 0.9455 0.8575 0.8304
0.8304 0.6592 0.6592 0.6342 0.5718 0.5718 0.5184 0.5184 0.4667 0.4252
0.3947 0.3947 0.3198 0.3198 0.3275 0.1904 0.1904 0.0731 0.0653 0.0653
0.1038 0.0657 0.0657 0.0517 0.0244 0.0169 0.0128 0.0128 0.0018 0.0030
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12558.12177307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.02803213
PAW double counting = 13960.23559558 -13403.89009732
entropy T*S EENTRO = -0.00966731
eigenvalues EBANDS = -765.25980133
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.96761646 eV
energy without entropy = -161.95794915 energy(sigma->0) = -161.96439403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.1627571E+05 (-0.1530681E+05)
number of electron 136.0168804 magnetization 0.5676418
augmentation part -6.5695081 magnetization 0.4768156
Broyden mixing:
rms(total) = 0.11446E+02 rms(broyden)= 0.11301E+02
rms(prec ) = 0.12016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
8.4264 2.6386 2.6386 2.5124 2.5124 1.9564 0.9449 0.9449 0.8429 0.8429
0.8529 0.6638 0.6638 0.6209 0.5735 0.5735 0.5176 0.5176 0.4720 0.4250
0.3950 0.3950 0.3198 0.3198 0.3276 0.1846 0.1846 0.0731 0.0653 0.0653
0.1038 0.0657 0.0657 0.0517 0.0244 0.0203 0.0169 0.0188 0.0188 0.0018
0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12557.18575123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63205883
PAW double counting = 13942.91143543 -13337.45838546
entropy T*S EENTRO = -0.02003228
eigenvalues EBANDS = -17088.39870404
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16437.67733728 eV
energy without entropy = -16437.65730501 energy(sigma->0) = -16437.67065986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) : 0.1600819E+05 (-0.2121089E+03)
number of electron 136.0040653 magnetization 0.4147149
augmentation part -6.7800159 magnetization 2.2498157
Broyden mixing:
rms(total) = 0.72835E+01 rms(broyden)= 0.71556E+01
rms(prec ) = 0.74948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
8.4266 2.6600 2.6600 2.4928 2.4928 1.9456 0.9364 0.9364 0.8744 0.8485
0.8485 0.6650 0.6650 0.6365 0.5608 0.5608 0.5164 0.5164 0.4601 0.4276
0.3953 0.3953 0.3199 0.3199 0.3278 0.1958 0.1958 0.0731 0.1038 0.0653
0.0653 0.0657 0.0657 0.0517 0.0301 0.0244 0.0169 0.0203 0.0203 0.0030
0.0030 0.0018 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12558.14352730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.77527803
PAW double counting = 13911.72820037 -13348.31033251
entropy T*S EENTRO = 0.02906871
eigenvalues EBANDS = -1042.12317927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.48888890 eV
energy without entropy = -429.51795761 energy(sigma->0) = -429.49857847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) : 0.2661660E+03 (-0.6472260E+03)
number of electron 135.9997845 magnetization 0.4995182
augmentation part -6.9132007 magnetization 0.5096330
Broyden mixing:
rms(total) = 0.16808E+01 rms(broyden)= 0.56136E+00
rms(prec ) = 0.57759E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
8.6673 2.9342 2.9342 2.2381 2.2381 1.9231 0.9657 0.9657 0.8351 0.7782
0.7782 0.6725 0.6725 0.7308 0.5314 0.5314 0.5597 0.5597 0.4538 0.4310
0.3879 0.3879 0.3201 0.3201 0.3278 0.2769 0.2769 0.1025 0.1025 0.0731
0.0653 0.0653 0.1038 0.0657 0.0657 0.0517 0.0244 0.0169 0.0187 0.0187
0.0045 0.0018 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12557.49318184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.03776853
PAW double counting = 13964.56113198 -13407.44797186
entropy T*S EENTRO = 0.01712697
eigenvalues EBANDS = -770.02839580
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.32289996 eV
energy without entropy = -163.34002693 energy(sigma->0) = -163.32860895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.7524343E+01 (-0.3682320E+01)
number of electron 135.9998602 magnetization 0.5659901
augmentation part -6.9275540 magnetization 0.5429419
Broyden mixing:
rms(total) = 0.46850E+00 rms(broyden)= 0.34730E+00
rms(prec ) = 0.35140E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
9.6922 2.9005 2.9005 1.6752 1.6752 0.9644 0.9644 0.9782 0.9782 0.6497
0.6497 0.5105 0.5105 0.6136 0.6136 0.5978 0.5130 0.5130 0.4665 0.3144
0.3144 0.3478 0.3478 0.1715 0.1715 0.0975 0.0975 0.0686 0.0686 0.0776
0.0308 0.0411 0.0411 0.0149 0.0127 0.0127 0.0011 0.0011 0.0026 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9080.01837143
-Hartree energ DENC = -12559.56598602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.36814789
PAW double counting = 13861.50946150 -13303.21586814
entropy T*S EENTRO = 0.02382147
eigenvalues EBANDS = -772.33668314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.84724310 eV
energy without entropy = -170.87106456 energy(sigma->0) = -170.85518359
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----------------------------------------- Iteration 1( 51) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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